FMO DATABASE

FMODB ID: VQV31

Calculation Name: 1R52-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R52

Chain ID: B

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	OptAll
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	-3723002.023983
FMO2-HF: Nuclear repulsion	3614212.456609
FMO2-HF: Total energy	-108789.567374
FMO2-MP2: Total energy	-109100.549841

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-2.036	3.081	3.211	-3.542	-4.785	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.025

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	B	3	THR	0	0.017	-0.001	2.206	-3.608	0.661	3.101	-3.247	-4.123	0.005
4	B	4	PHE	0	-0.016	0.005	3.553	-0.278	0.570	0.110	-0.295	-0.662	-0.003
5	B	5	GLY	0	0.059	0.042	6.394	0.012	0.012	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.850	0.904	7.314	0.295	0.295	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.062	-0.039	9.650	0.074	0.074	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.025	0.005	12.622	0.001	0.001	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.795	0.895	8.238	-0.679	-0.679	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.005	-0.005	8.372	-0.179	-0.179	0.000	0.000	0.000	0.000
11	B	11	THR	0	-0.013	-0.010	5.305	0.149	0.149	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.067	-0.041	6.507	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.021	0.004	7.908	-0.163	-0.163	0.000	0.000	0.000	0.000
14	B	14	GLY	0	0.046	-0.009	10.584	0.068	0.068	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.825	-0.863	11.438	-0.610	-0.610	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.029	-0.017	13.847	0.017	0.017	0.000	0.000	0.000	0.000
17	B	17	HIS	0	0.055	0.021	15.959	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.037	-0.005	17.049	0.033	0.033	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.990	0.988	19.103	0.075	0.075	0.000	0.000	0.000	0.000
20	B	20	SER	0	-0.018	0.002	18.655	0.014	0.014	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.041	-0.013	14.713	-0.033	-0.033	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.013	0.004	13.710	0.066	0.066	0.000	0.000	0.000	0.000
23	B	23	CYS	0	-0.102	-0.049	11.089	-0.133	-0.133	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.025	0.024	10.666	0.054	0.054	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.013	0.009	10.567	0.025	0.025	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.805	-0.901	11.528	0.457	0.457	0.000	0.000	0.000	0.000
27	B	27	GLY	0	0.021	0.020	13.278	0.017	0.017	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.038	-0.008	15.264	-0.036	-0.036	0.000	0.000	0.000	0.000
29	B	29	PRO	0	0.033	0.023	17.769	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	PRO	0	0.041	0.026	21.151	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	31	GLY	0	-0.002	0.006	24.033	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.016	0.008	21.256	-0.010	-0.010	0.000	0.000	0.000	0.000
33	B	33	SER	0	0.014	0.004	25.625	0.003	0.003	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.040	-0.011	20.550	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	35	THR	0	0.018	0.014	25.207	0.004	0.004	0.000	0.000	0.000	0.000
36	B	36	GLU	-1	-0.760	-0.894	23.636	-0.068	-0.068	0.000	0.000	0.000	0.000
37	B	37	ALA	0	-0.036	-0.014	24.957	-0.015	-0.015	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.777	-0.870	24.193	-0.056	-0.056	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.004	-0.002	20.149	-0.014	-0.014	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.049	-0.034	22.609	-0.019	-0.019	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.054	0.041	24.828	-0.012	-0.012	0.000	0.000	0.000	0.000
42	B	42	GLN	0	0.096	0.034	21.486	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.040	-0.022	18.618	-0.022	-0.022	0.000	0.000	0.000	0.000
44	B	44	THR	0	-0.086	-0.059	22.422	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.767	0.853	24.319	0.156	0.156	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.896	0.933	16.912	0.375	0.375	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.882	0.960	22.962	0.150	0.150	0.000	0.000	0.000	0.000
48	B	62	ARG	1	0.977	0.982	24.204	0.097	0.097	0.000	0.000	0.000	0.000
49	B	63	VAL	0	-0.037	-0.028	20.320	-0.016	-0.016	0.000	0.000	0.000	0.000
50	B	64	GLU	-1	-0.821	-0.878	21.468	-0.059	-0.059	0.000	0.000	0.000	0.000
51	B	65	ILE	0	-0.002	-0.002	20.212	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	66	GLN	0	-0.051	-0.055	19.158	0.005	0.005	0.000	0.000	0.000	0.000
53	B	67	SER	0	-0.002	-0.021	17.967	0.008	0.008	0.000	0.000	0.000	0.000
54	B	68	GLY	0	0.034	0.013	19.553	-0.009	-0.009	0.000	0.000	0.000	0.000
55	B	69	THR	0	-0.042	-0.024	20.524	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	70	GLU	-1	-0.876	-0.937	23.844	0.031	0.031	0.000	0.000	0.000	0.000
57	B	71	PHE	0	-0.042	-0.020	27.560	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	72	GLY	0	0.024	0.030	28.149	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	73	LYS	1	0.851	0.903	26.741	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	74	THR	0	-0.008	-0.022	21.492	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	75	LEU	0	0.027	0.008	22.507	0.002	0.002	0.000	0.000	0.000	0.000
62	B	76	GLY	0	-0.039	-0.001	20.787	0.004	0.004	0.000	0.000	0.000	0.000
63	B	77	THR	0	-0.009	-0.005	18.505	0.019	0.019	0.000	0.000	0.000	0.000
64	B	78	PRO	0	0.013	-0.006	14.155	-0.028	-0.028	0.000	0.000	0.000	0.000
65	B	79	ILE	0	0.006	0.031	15.597	-0.028	-0.028	0.000	0.000	0.000	0.000
66	B	80	ALA	0	0.006	0.010	15.005	-0.021	-0.021	0.000	0.000	0.000	0.000
67	B	81	MET	0	-0.024	-0.008	15.395	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	82	MET	0	-0.019	0.014	15.865	-0.042	-0.042	0.000	0.000	0.000	0.000
69	B	83	ILE	0	-0.018	-0.025	16.636	0.013	0.013	0.000	0.000	0.000	0.000
70	B	84	LYS	1	0.859	0.916	19.618	0.073	0.073	0.000	0.000	0.000	0.000
71	B	127	ARG	1	0.834	0.872	7.808	0.686	0.686	0.000	0.000	0.000	0.000
72	B	128	GLU	-1	-0.772	-0.837	11.190	-0.365	-0.365	0.000	0.000	0.000	0.000
73	B	129	THR	0	-0.026	-0.036	11.123	-0.165	-0.165	0.000	0.000	0.000	0.000
74	B	130	ILE	0	0.031	0.007	13.178	0.025	0.025	0.000	0.000	0.000	0.000
75	B	131	GLY	0	0.037	0.032	12.440	0.061	0.061	0.000	0.000	0.000	0.000
76	B	132	ARG	1	0.865	0.903	8.202	1.483	1.483	0.000	0.000	0.000	0.000
77	B	133	VAL	0	-0.004	-0.004	12.939	0.081	0.081	0.000	0.000	0.000	0.000
78	B	134	ALA	0	-0.002	-0.004	15.996	0.048	0.048	0.000	0.000	0.000	0.000
79	B	135	SER	0	0.051	-0.004	12.803	0.038	0.038	0.000	0.000	0.000	0.000
80	B	136	GLY	0	0.011	0.012	14.999	0.048	0.048	0.000	0.000	0.000	0.000
81	B	137	ALA	0	-0.006	0.002	16.528	0.032	0.032	0.000	0.000	0.000	0.000
82	B	138	ILE	0	0.001	0.004	16.846	0.022	0.022	0.000	0.000	0.000	0.000
83	B	139	ALA	0	0.011	0.006	16.064	0.025	0.025	0.000	0.000	0.000	0.000
84	B	140	GLU	-1	-0.790	-0.864	18.199	-0.125	-0.125	0.000	0.000	0.000	0.000
85	B	141	LYS	1	0.800	0.881	21.335	0.051	0.051	0.000	0.000	0.000	0.000
86	B	142	PHE	0	0.026	0.002	19.260	0.012	0.012	0.000	0.000	0.000	0.000
87	B	143	LEU	0	0.034	0.020	19.450	0.008	0.008	0.000	0.000	0.000	0.000
88	B	144	ALA	0	0.015	0.019	23.168	0.005	0.005	0.000	0.000	0.000	0.000
89	B	145	GLN	0	-0.092	-0.059	25.827	0.006	0.006	0.000	0.000	0.000	0.000
90	B	146	ASN	0	-0.087	-0.053	24.182	0.012	0.012	0.000	0.000	0.000	0.000
91	B	147	SER	0	-0.051	-0.037	25.133	0.003	0.003	0.000	0.000	0.000	0.000
92	B	148	ASN	0	-0.040	-0.006	27.266	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	149	VAL	0	0.036	0.030	23.327	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	150	GLU	-1	-0.822	-0.858	26.454	-0.068	-0.068	0.000	0.000	0.000	0.000
95	B	151	ILE	0	-0.002	-0.010	20.327	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	152	VAL	0	-0.030	-0.008	24.273	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	153	ALA	0	-0.014	-0.005	22.249	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	154	PHE	0	-0.009	-0.020	24.327	0.004	0.004	0.000	0.000	0.000	0.000
99	B	155	VAL	0	-0.013	-0.006	25.643	-0.012	-0.012	0.000	0.000	0.000	0.000
100	B	156	THR	0	0.026	-0.017	26.965	0.010	0.010	0.000	0.000	0.000	0.000
101	B	157	GLN	0	-0.033	-0.016	27.332	0.008	0.008	0.000	0.000	0.000	0.000
102	B	158	ILE	0	-0.004	-0.010	27.031	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	159	GLY	0	0.033	-0.001	28.533	0.010	0.010	0.000	0.000	0.000	0.000
104	B	160	GLU	-1	-0.863	-0.926	30.267	-0.086	-0.086	0.000	0.000	0.000	0.000
105	B	161	ILE	0	-0.064	-0.003	32.934	0.005	0.005	0.000	0.000	0.000	0.000
106	B	162	LYS	1	0.845	0.892	31.174	0.082	0.082	0.000	0.000	0.000	0.000
107	B	163	MET	0	0.002	0.013	31.465	0.005	0.005	0.000	0.000	0.000	0.000
108	B	164	ASN	0	-0.018	-0.015	32.787	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	165	ARG	1	0.859	0.896	26.126	0.121	0.121	0.000	0.000	0.000	0.000
110	B	166	ASP	-1	-0.784	-0.877	30.851	-0.068	-0.068	0.000	0.000	0.000	0.000
111	B	167	SER	0	-0.018	-0.008	31.179	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	168	PHE	0	-0.003	0.004	33.089	0.003	0.003	0.000	0.000	0.000	0.000
113	B	169	ASP	-1	-0.785	-0.881	36.352	-0.058	-0.058	0.000	0.000	0.000	0.000
114	B	170	PRO	0	0.003	-0.001	36.942	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	171	GLU	-1	-0.950	-0.976	38.724	-0.054	-0.054	0.000	0.000	0.000	0.000
116	B	172	PHE	0	0.007	-0.002	29.056	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	173	GLN	0	-0.026	-0.024	32.549	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	174	HIS	0	0.020	0.023	34.896	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	175	LEU	0	-0.011	-0.001	32.343	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	176	LEU	0	-0.030	-0.017	28.772	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	177	ASN	0	-0.014	-0.025	31.482	0.000	0.000	0.000	0.000	0.000	0.000
122	B	178	THR	0	-0.022	-0.001	33.861	0.002	0.002	0.000	0.000	0.000	0.000
123	B	179	ILE	0	-0.071	0.007	29.900	0.001	0.001	0.000	0.000	0.000	0.000
124	B	180	THR	0	0.042	-0.004	30.909	0.000	0.000	0.000	0.000	0.000	0.000
125	B	181	ARG	1	0.787	0.828	23.123	0.133	0.133	0.000	0.000	0.000	0.000
126	B	182	GLU	-1	-0.834	-0.892	30.106	-0.079	-0.079	0.000	0.000	0.000	0.000
127	B	183	LYS	1	0.858	0.920	33.623	0.069	0.069	0.000	0.000	0.000	0.000
128	B	184	VAL	0	0.002	0.006	27.855	0.000	0.000	0.000	0.000	0.000	0.000
129	B	185	ASP	-1	-0.781	-0.880	28.959	-0.140	-0.140	0.000	0.000	0.000	0.000
130	B	186	SER	0	-0.060	-0.021	31.641	0.003	0.003	0.000	0.000	0.000	0.000
131	B	187	MET	0	-0.031	-0.002	33.292	0.005	0.005	0.000	0.000	0.000	0.000
132	B	188	GLY	0	0.027	0.022	33.993	0.000	0.000	0.000	0.000	0.000	0.000
133	B	189	PRO	0	-0.047	-0.056	30.177	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	190	ILE	0	-0.020	0.002	29.102	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	191	ARG	1	0.744	0.855	25.027	0.162	0.162	0.000	0.000	0.000	0.000
136	B	192	CYS	0	0.032	0.017	29.247	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	193	PRO	0	-0.017	-0.003	30.844	0.006	0.006	0.000	0.000	0.000	0.000
138	B	194	ASP	-1	-0.744	-0.854	33.798	-0.071	-0.071	0.000	0.000	0.000	0.000
139	B	195	ALA	0	0.016	-0.003	36.308	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	196	SER	0	-0.082	-0.047	39.051	0.002	0.002	0.000	0.000	0.000	0.000
141	B	197	VAL	0	0.017	-0.003	34.598	0.000	0.000	0.000	0.000	0.000	0.000
142	B	198	ALA	0	0.030	0.013	34.474	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	199	GLY	0	0.034	0.005	35.389	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	200	LEU	0	-0.011	-0.009	37.340	0.000	0.000	0.000	0.000	0.000	0.000
145	B	201	MET	0	-0.003	0.025	31.412	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	202	VAL	0	0.017	0.011	33.086	-0.006	-0.006	0.000	0.000	0.000	0.000
147	B	203	LYS	1	0.958	0.979	34.754	0.066	0.066	0.000	0.000	0.000	0.000
148	B	204	GLU	-1	-0.766	-0.861	32.467	-0.093	-0.093	0.000	0.000	0.000	0.000
149	B	205	ILE	0	-0.015	-0.019	28.985	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	206	GLU	-1	-0.823	-0.920	32.304	-0.106	-0.106	0.000	0.000	0.000	0.000
151	B	207	LYS	1	0.772	0.903	34.932	0.092	0.092	0.000	0.000	0.000	0.000
152	B	208	TYR	0	0.013	-0.009	31.464	0.003	0.003	0.000	0.000	0.000	0.000
153	B	209	ARG	1	0.860	0.914	29.138	0.128	0.128	0.000	0.000	0.000	0.000
154	B	210	GLY	0	0.006	0.012	33.269	0.002	0.002	0.000	0.000	0.000	0.000
155	B	211	ASN	0	-0.090	-0.057	34.749	0.003	0.003	0.000	0.000	0.000	0.000
156	B	212	LYS	1	0.848	0.934	32.819	0.082	0.082	0.000	0.000	0.000	0.000
157	B	213	ASP	-1	-0.844	-0.927	29.635	-0.118	-0.118	0.000	0.000	0.000	0.000
158	B	214	SER	0	-0.089	-0.083	26.066	-0.012	-0.012	0.000	0.000	0.000	0.000
159	B	215	ILE	0	0.018	0.033	27.424	0.000	0.000	0.000	0.000	0.000	0.000
160	B	216	GLY	0	0.035	0.017	24.129	-0.011	-0.011	0.000	0.000	0.000	0.000
161	B	217	GLY	0	-0.002	-0.021	23.719	0.017	0.017	0.000	0.000	0.000	0.000
162	B	218	VAL	0	-0.046	-0.011	23.183	-0.017	-0.017	0.000	0.000	0.000	0.000
163	B	219	VAL	0	0.003	0.010	21.049	0.009	0.009	0.000	0.000	0.000	0.000
164	B	220	THR	0	0.005	0.004	22.715	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	221	CYS	0	-0.070	-0.030	20.402	0.000	0.000	0.000	0.000	0.000	0.000
166	B	222	VAL	0	0.036	0.018	23.497	0.007	0.007	0.000	0.000	0.000	0.000
167	B	223	VAL	0	-0.007	-0.010	21.743	-0.007	-0.007	0.000	0.000	0.000	0.000
168	B	224	ARG	1	0.809	0.875	25.132	0.077	0.077	0.000	0.000	0.000	0.000
169	B	225	ASN	0	-0.016	-0.030	27.595	0.000	0.000	0.000	0.000	0.000	0.000
170	B	226	LEU	0	-0.019	0.010	22.555	0.004	0.004	0.000	0.000	0.000	0.000
171	B	227	PRO	0	0.042	0.023	24.927	0.001	0.001	0.000	0.000	0.000	0.000
172	B	228	THR	0	0.023	0.018	25.849	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	229	GLY	0	-0.017	-0.013	24.639	0.006	0.006	0.000	0.000	0.000	0.000
174	B	230	LEU	0	-0.021	0.000	20.455	0.009	0.009	0.000	0.000	0.000	0.000
175	B	231	GLY	0	0.027	-0.005	17.842	-0.017	-0.017	0.000	0.000	0.000	0.000
176	B	232	GLU	-1	-0.799	-0.859	14.747	0.084	0.084	0.000	0.000	0.000	0.000
177	B	233	PRO	0	-0.009	-0.002	17.099	-0.011	-0.011	0.000	0.000	0.000	0.000
178	B	234	CYS	0	-0.055	-0.038	17.683	0.007	0.007	0.000	0.000	0.000	0.000
179	B	235	PHE	0	-0.009	-0.003	13.785	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	236	ASP	-1	-0.834	-0.908	10.991	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	237	LYS	1	0.863	0.948	13.950	0.055	0.055	0.000	0.000	0.000	0.000
182	B	238	LEU	0	0.025	0.010	16.439	-0.020	-0.020	0.000	0.000	0.000	0.000
183	B	239	GLU	-1	-0.799	-0.926	16.992	-0.098	-0.098	0.000	0.000	0.000	0.000
184	B	240	ALA	0	-0.015	-0.002	14.861	-0.029	-0.029	0.000	0.000	0.000	0.000
185	B	241	MET	0	-0.008	0.000	9.855	-0.063	-0.063	0.000	0.000	0.000	0.000
186	B	242	LEU	0	-0.001	-0.001	12.519	-0.073	-0.073	0.000	0.000	0.000	0.000
187	B	243	ALA	0	0.009	0.011	14.393	-0.062	-0.062	0.000	0.000	0.000	0.000
188	B	244	HIS	0	-0.007	-0.009	5.954	0.016	0.016	0.000	0.000	0.000	0.000
189	B	245	ALA	0	0.026	0.012	9.783	-0.189	-0.189	0.000	0.000	0.000	0.000
190	B	246	MET	0	-0.040	0.003	10.992	-0.146	-0.146	0.000	0.000	0.000	0.000
191	B	247	LEU	0	0.014	0.010	11.448	-0.039	-0.039	0.000	0.000	0.000	0.000
192	B	248	SER	0	-0.034	-0.001	6.891	-0.149	-0.149	0.000	0.000	0.000	0.000
193	B	249	ILE	0	-0.034	-0.007	8.731	-0.235	-0.235	0.000	0.000	0.000	0.000
194	B	250	PRO	0	-0.004	-0.008	10.843	0.087	0.087	0.000	0.000	0.000	0.000
195	B	251	ALA	0	-0.027	-0.018	12.936	0.062	0.062	0.000	0.000	0.000	0.000
196	B	252	SER	0	0.017	0.024	13.045	0.077	0.077	0.000	0.000	0.000	0.000
197	B	253	LYS	1	0.870	0.915	15.055	0.259	0.259	0.000	0.000	0.000	0.000
198	B	254	GLY	0	0.033	0.012	17.083	0.030	0.030	0.000	0.000	0.000	0.000
199	B	255	PHE	0	0.020	0.002	16.606	-0.033	-0.033	0.000	0.000	0.000	0.000
200	B	256	GLU	-1	-0.799	-0.870	18.646	-0.108	-0.108	0.000	0.000	0.000	0.000
201	B	257	ILE	0	0.008	-0.014	20.967	-0.013	-0.013	0.000	0.000	0.000	0.000
202	B	258	GLY	0	0.068	0.043	23.645	0.008	0.008	0.000	0.000	0.000	0.000
203	B	259	SER	0	-0.018	-0.017	27.369	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	260	GLY	0	-0.022	-0.002	25.773	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	261	PHE	0	-0.037	-0.042	22.050	0.007	0.007	0.000	0.000	0.000	0.000
206	B	262	GLN	0	-0.046	-0.021	27.507	0.007	0.007	0.000	0.000	0.000	0.000
207	B	263	GLY	0	0.080	0.045	30.210	0.006	0.006	0.000	0.000	0.000	0.000
208	B	264	VAL	0	-0.062	-0.026	28.656	0.006	0.006	0.000	0.000	0.000	0.000
209	B	265	SER	0	-0.100	-0.046	31.719	0.005	0.005	0.000	0.000	0.000	0.000
210	B	266	VAL	0	0.032	0.022	34.757	0.004	0.004	0.000	0.000	0.000	0.000
211	B	267	PRO	0	0.019	-0.003	35.869	0.000	0.000	0.000	0.000	0.000	0.000
212	B	268	GLY	0	0.033	0.020	36.182	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	269	SER	0	-0.004	0.002	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	270	LYN	0	0.031	0.021	39.262	0.001	0.001	0.000	0.000	0.000	0.000
215	B	271	HIS	0	-0.058	-0.002	32.561	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	272	ASN	0	-0.098	-0.080	34.549	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	273	ASP	-1	-0.800	-0.896	37.586	-0.026	-0.026	0.000	0.000	0.000	0.000
218	B	274	PRO	0	-0.050	-0.040	40.670	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	275	PHE	0	-0.012	-0.005	42.266	0.000	0.000	0.000	0.000	0.000	0.000
220	B	276	TYR	-1	-0.851	-0.912	41.184	-0.039	-0.039	0.000	0.000	0.000	0.000
221	B	286	THR	0	-0.039	-0.039	40.941	0.001	0.001	0.000	0.000	0.000	0.000
222	B	287	LYS	1	0.809	0.926	35.431	0.033	0.033	0.000	0.000	0.000	0.000
223	B	288	THR	0	-0.002	0.002	35.592	0.001	0.001	0.000	0.000	0.000	0.000
224	B	289	ASN	0	-0.006	-0.012	29.300	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	290	ASN	0	0.065	0.032	31.660	-0.010	-0.010	0.000	0.000	0.000	0.000
226	B	291	SER	0	-0.047	-0.029	28.674	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	292	GLY	0	0.057	0.019	25.963	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	293	GLY	0	-0.013	0.000	25.110	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	294	VAL	0	-0.028	-0.012	22.020	0.005	0.005	0.000	0.000	0.000	0.000
230	B	295	GLN	0	0.057	0.023	25.443	0.001	0.001	0.000	0.000	0.000	0.000
231	B	296	GLY	0	0.031	0.024	25.176	0.004	0.004	0.000	0.000	0.000	0.000
232	B	297	GLY	0	-0.059	-0.037	21.056	0.000	0.000	0.000	0.000	0.000	0.000
233	B	298	ILE	0	-0.008	0.007	20.268	0.001	0.001	0.000	0.000	0.000	0.000
234	B	299	SER	0	0.029	-0.004	22.627	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	300	ASN	0	-0.056	-0.066	24.679	0.005	0.005	0.000	0.000	0.000	0.000
236	B	301	GLY	0	0.021	0.018	27.948	0.004	0.004	0.000	0.000	0.000	0.000
237	B	302	GLU	-1	-0.842	-0.869	29.750	-0.049	-0.049	0.000	0.000	0.000	0.000
238	B	303	ASN	0	-0.013	-0.025	28.288	0.000	0.000	0.000	0.000	0.000	0.000
239	B	304	ILE	0	-0.027	0.007	21.853	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	305	TYR	0	-0.051	-0.045	24.589	-0.008	-0.008	0.000	0.000	0.000	0.000
241	B	306	PHE	0	0.043	0.008	18.661	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	307	SER	0	-0.031	-0.007	22.036	0.006	0.006	0.000	0.000	0.000	0.000
243	B	308	VAL	0	0.016	0.007	16.846	-0.008	-0.008	0.000	0.000	0.000	0.000
244	B	309	PRO	0	0.013	0.025	19.477	0.004	0.004	0.000	0.000	0.000	0.000
245	B	310	PHE	0	0.000	-0.014	16.069	-0.040	-0.040	0.000	0.000	0.000	0.000
246	B	311	LYS	1	0.885	0.944	16.938	0.322	0.322	0.000	0.000	0.000	0.000
247	B	312	SER	0	0.038	0.017	20.603	-0.023	-0.023	0.000	0.000	0.000	0.000
248	B	313	VAL	0	-0.043	-0.013	19.634	-0.039	-0.039	0.000	0.000	0.000	0.000
249	B	337	ARG	1	0.967	0.977	20.783	0.226	0.226	0.000	0.000	0.000	0.000
250	B	338	HIS	0	0.052	0.057	22.661	-0.019	-0.019	0.000	0.000	0.000	0.000
251	B	339	ASP	-1	-0.829	-0.896	23.309	-0.230	-0.230	0.000	0.000	0.000	0.000
252	B	340	PRO	0	0.016	-0.014	25.389	0.010	0.010	0.000	0.000	0.000	0.000
253	B	341	ALA	0	-0.037	0.002	26.048	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	342	VAL	0	0.018	0.003	19.801	-0.007	-0.007	0.000	0.000	0.000	0.000
255	B	343	THR	0	0.010	0.009	21.711	-0.023	-0.023	0.000	0.000	0.000	0.000
256	B	344	PRO	0	0.055	0.019	22.854	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	345	ARG	1	0.828	0.915	22.125	0.229	0.229	0.000	0.000	0.000	0.000
258	B	346	ALA	0	0.024	0.021	18.421	-0.019	-0.019	0.000	0.000	0.000	0.000
259	B	347	ILE	0	-0.016	0.017	18.966	-0.023	-0.023	0.000	0.000	0.000	0.000
260	B	348	PRO	0	0.037	0.013	20.213	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	349	ILE	0	-0.046	-0.019	14.247	-0.016	-0.016	0.000	0.000	0.000	0.000
262	B	350	VAL	0	0.036	0.011	15.800	-0.036	-0.036	0.000	0.000	0.000	0.000
263	B	351	GLU	-1	-0.711	-0.819	17.600	-0.163	-0.163	0.000	0.000	0.000	0.000
264	B	352	ALA	0	-0.008	0.004	16.057	0.018	0.018	0.000	0.000	0.000	0.000
265	B	353	MET	0	0.021	0.022	9.768	-0.074	-0.074	0.000	0.000	0.000	0.000
266	B	354	THR	0	0.019	-0.004	14.187	0.034	0.034	0.000	0.000	0.000	0.000
267	B	355	ALA	0	0.011	0.002	16.907	0.034	0.034	0.000	0.000	0.000	0.000
268	B	356	LEU	0	-0.009	-0.013	11.464	0.032	0.032	0.000	0.000	0.000	0.000
269	B	357	VAL	0	-0.019	-0.006	12.433	0.065	0.065	0.000	0.000	0.000	0.000
270	B	358	LEU	0	0.016	0.004	14.296	0.043	0.043	0.000	0.000	0.000	0.000
271	B	359	ALA	0	0.005	0.010	16.159	0.023	0.023	0.000	0.000	0.000	0.000
272	B	360	ASP	-1	-0.731	-0.862	11.492	0.331	0.331	0.000	0.000	0.000	0.000
273	B	361	ALA	0	0.005	0.004	14.577	0.019	0.019	0.000	0.000	0.000	0.000
274	B	362	LEU	0	-0.001	0.009	16.979	0.005	0.005	0.000	0.000	0.000	0.000
275	B	363	LEU	0	-0.044	-0.026	15.601	0.004	0.004	0.000	0.000	0.000	0.000
276	B	364	ILE	0	-0.030	-0.021	12.962	0.008	0.008	0.000	0.000	0.000	0.000
277	B	365	GLN	0	-0.032	-0.021	17.297	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	366	LYS	1	1.000	0.993	20.884	-0.045	-0.045	0.000	0.000	0.000	0.000
279	B	367	ALA	0	-0.067	-0.023	18.675	0.001	0.001	0.000	0.000	0.000	0.000
280	B	368	ARG	1	0.742	0.823	16.120	-0.083	-0.083	0.000	0.000	0.000	0.000
281	B	369	ASP	-1	-0.868	-0.916	22.548	0.022	0.022	0.000	0.000	0.000	0.000
282	B	370	PHE	0	-0.082	-0.023	24.079	0.004	0.004	0.000	0.000	0.000	0.000

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