FMO DATABASE

FMODB ID: R8QZ8

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	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	-3720768.396385
FMO2-HF: Nuclear repulsion	3611978.153098
FMO2-HF: Total energy	-108790.243287
FMO2-MP2: Total energy	-109101.161277

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.
-0.885	4.091	3.338	-3.404	-4.91	-0.001

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 : 0.047 / q_NPA : 0.026

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	0.002	-0.026	2.121	-2.714	1.384	3.224	-3.140	-4.182	0.004
4	D	4	PHE	0	-0.029	-0.008	3.392	-0.004	0.874	0.114	-0.264	-0.728	-0.005
5	D	5	GLY	0	0.060	0.039	6.222	-0.133	-0.133	0.000	0.000	0.000	0.000
6	D	6	LYS	1	0.825	0.889	7.211	0.153	0.153	0.000	0.000	0.000	0.000
7	D	7	LEU	0	-0.073	-0.040	9.478	0.034	0.034	0.000	0.000	0.000	0.000
8	D	8	PHE	0	0.034	0.015	12.455	-0.022	-0.022	0.000	0.000	0.000	0.000
9	D	9	ARG	1	0.805	0.888	8.165	-0.572	-0.572	0.000	0.000	0.000	0.000
10	D	10	VAL	0	-0.001	-0.006	8.219	-0.157	-0.157	0.000	0.000	0.000	0.000
11	D	11	THR	0	0.020	0.030	5.349	0.122	0.122	0.000	0.000	0.000	0.000
12	D	12	THR	0	-0.065	-0.035	6.539	0.120	0.120	0.000	0.000	0.000	0.000
13	D	13	TYR	0	0.017	0.003	8.043	-0.201	-0.201	0.000	0.000	0.000	0.000
14	D	14	GLY	0	0.044	-0.009	10.510	0.091	0.091	0.000	0.000	0.000	0.000
15	D	15	GLU	-1	-0.823	-0.863	11.197	-0.655	-0.655	0.000	0.000	0.000	0.000
16	D	16	SER	0	-0.010	-0.006	13.752	0.021	0.021	0.000	0.000	0.000	0.000
17	D	17	HIS	0	0.014	0.008	15.583	0.010	0.010	0.000	0.000	0.000	0.000
18	D	18	CYS	0	-0.034	-0.020	17.191	0.027	0.027	0.000	0.000	0.000	0.000
19	D	19	LYS	1	0.971	0.969	19.290	0.094	0.094	0.000	0.000	0.000	0.000
20	D	20	SER	0	0.000	-0.003	18.910	0.010	0.010	0.000	0.000	0.000	0.000
21	D	21	VAL	0	-0.038	-0.002	14.829	-0.032	-0.032	0.000	0.000	0.000	0.000
22	D	22	GLY	0	0.017	0.004	13.864	0.071	0.071	0.000	0.000	0.000	0.000
23	D	23	CYS	0	-0.100	-0.049	11.039	-0.131	-0.131	0.000	0.000	0.000	0.000
24	D	24	ILE	0	0.022	0.022	10.584	0.062	0.062	0.000	0.000	0.000	0.000
25	D	25	VAL	0	0.006	0.008	10.393	0.011	0.011	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.814	-0.914	11.144	0.387	0.387	0.000	0.000	0.000	0.000
27	D	27	GLY	0	0.033	0.029	13.133	0.015	0.015	0.000	0.000	0.000	0.000
28	D	28	VAL	0	-0.049	-0.014	15.114	-0.026	-0.026	0.000	0.000	0.000	0.000
29	D	29	PRO	0	0.038	0.026	17.667	0.002	0.002	0.000	0.000	0.000	0.000
30	D	30	PRO	0	0.043	0.028	21.072	-0.012	-0.012	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.002	0.006	23.973	-0.002	-0.002	0.000	0.000	0.000	0.000
32	D	32	MET	0	-0.017	0.009	21.073	-0.007	-0.007	0.000	0.000	0.000	0.000
33	D	33	SER	0	0.014	0.003	25.487	0.001	0.001	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.042	-0.011	20.469	-0.005	-0.005	0.000	0.000	0.000	0.000
35	D	35	THR	0	0.008	0.009	25.118	0.003	0.003	0.000	0.000	0.000	0.000
36	D	36	GLU	-1	-0.753	-0.891	23.548	-0.083	-0.083	0.000	0.000	0.000	0.000
37	D	37	ALA	0	-0.032	-0.013	24.851	-0.013	-0.013	0.000	0.000	0.000	0.000
38	D	38	ASP	-1	-0.777	-0.871	24.038	-0.059	-0.059	0.000	0.000	0.000	0.000
39	D	39	ILE	0	-0.021	-0.010	20.001	-0.012	-0.012	0.000	0.000	0.000	0.000
40	D	40	GLN	0	-0.028	-0.016	22.581	-0.020	-0.020	0.000	0.000	0.000	0.000
41	D	41	PRO	0	0.044	0.034	24.838	-0.011	-0.011	0.000	0.000	0.000	0.000
42	D	42	GLN	0	0.079	0.025	21.448	-0.009	-0.009	0.000	0.000	0.000	0.000
43	D	43	LEU	0	-0.035	-0.013	18.673	-0.022	-0.022	0.000	0.000	0.000	0.000
44	D	44	THR	0	-0.066	-0.054	22.375	-0.007	-0.007	0.000	0.000	0.000	0.000
45	D	45	ARG	1	0.757	0.851	24.785	0.142	0.142	0.000	0.000	0.000	0.000
46	D	46	ARG	1	0.887	0.921	17.536	0.351	0.351	0.000	0.000	0.000	0.000
47	D	47	ARG	1	0.918	0.969	23.485	0.129	0.129	0.000	0.000	0.000	0.000
48	D	62	ARG	1	0.975	0.981	24.321	0.105	0.105	0.000	0.000	0.000	0.000
49	D	63	VAL	0	-0.016	-0.018	20.314	-0.015	-0.015	0.000	0.000	0.000	0.000
50	D	64	GLU	-1	-0.832	-0.882	21.485	-0.082	-0.082	0.000	0.000	0.000	0.000
51	D	65	ILE	0	-0.007	-0.007	20.120	-0.020	-0.020	0.000	0.000	0.000	0.000
52	D	66	GLN	0	-0.054	-0.056	19.197	0.001	0.001	0.000	0.000	0.000	0.000
53	D	67	SER	0	-0.010	-0.025	17.908	0.006	0.006	0.000	0.000	0.000	0.000
54	D	68	GLY	0	0.043	0.020	19.507	-0.008	-0.008	0.000	0.000	0.000	0.000
55	D	69	THR	0	-0.036	-0.021	20.486	0.004	0.004	0.000	0.000	0.000	0.000
56	D	70	GLU	-1	-0.875	-0.936	23.783	0.010	0.010	0.000	0.000	0.000	0.000
57	D	71	PHE	0	-0.041	-0.020	27.494	-0.001	-0.001	0.000	0.000	0.000	0.000
58	D	72	GLY	0	0.022	0.029	28.199	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	73	LYS	1	0.850	0.903	26.662	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	74	THR	0	-0.011	-0.025	21.365	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	75	LEU	0	0.029	0.008	22.436	0.004	0.004	0.000	0.000	0.000	0.000
62	D	76	GLY	0	-0.039	-0.002	20.810	0.005	0.005	0.000	0.000	0.000	0.000
63	D	77	THR	0	-0.005	-0.004	18.437	0.017	0.017	0.000	0.000	0.000	0.000
64	D	78	PRO	0	0.008	-0.009	14.022	-0.023	-0.023	0.000	0.000	0.000	0.000
65	D	79	ILE	0	0.008	0.032	15.361	-0.021	-0.021	0.000	0.000	0.000	0.000
66	D	80	ALA	0	-0.003	0.008	14.972	-0.029	-0.029	0.000	0.000	0.000	0.000
67	D	81	MET	0	-0.018	-0.005	15.384	0.003	0.003	0.000	0.000	0.000	0.000
68	D	82	MET	0	-0.036	0.023	15.887	-0.045	-0.045	0.000	0.000	0.000	0.000
69	D	83	ILE	0	-0.005	-0.019	16.808	0.020	0.020	0.000	0.000	0.000	0.000
70	D	84	LYS	1	0.868	0.924	19.710	0.089	0.089	0.000	0.000	0.000	0.000
71	D	127	ARG	1	0.837	0.872	7.737	0.729	0.729	0.000	0.000	0.000	0.000
72	D	128	GLU	-1	-0.759	-0.828	11.325	-0.344	-0.344	0.000	0.000	0.000	0.000
73	D	129	THR	0	-0.044	-0.040	11.425	-0.152	-0.152	0.000	0.000	0.000	0.000
74	D	130	ILE	0	0.029	0.004	13.668	0.019	0.019	0.000	0.000	0.000	0.000
75	D	131	GLY	0	0.042	0.035	12.449	0.057	0.057	0.000	0.000	0.000	0.000
76	D	132	ARG	1	0.865	0.907	8.925	1.250	1.250	0.000	0.000	0.000	0.000
77	D	133	VAL	0	-0.003	-0.002	12.874	0.077	0.077	0.000	0.000	0.000	0.000
78	D	134	ALA	0	0.006	-0.001	15.989	0.046	0.046	0.000	0.000	0.000	0.000
79	D	135	SER	0	0.046	-0.008	12.695	0.039	0.039	0.000	0.000	0.000	0.000
80	D	136	GLY	0	0.010	0.011	14.830	0.050	0.050	0.000	0.000	0.000	0.000
81	D	137	ALA	0	-0.006	0.002	16.312	0.032	0.032	0.000	0.000	0.000	0.000
82	D	138	ILE	0	0.003	0.005	16.861	0.022	0.022	0.000	0.000	0.000	0.000
83	D	139	ALA	0	0.007	0.003	15.829	0.024	0.024	0.000	0.000	0.000	0.000
84	D	140	GLU	-1	-0.788	-0.861	17.966	-0.107	-0.107	0.000	0.000	0.000	0.000
85	D	141	LYS	1	0.802	0.882	21.102	0.055	0.055	0.000	0.000	0.000	0.000
86	D	142	PHE	0	0.023	0.000	19.062	0.010	0.010	0.000	0.000	0.000	0.000
87	D	143	LEU	0	0.029	0.017	19.384	0.008	0.008	0.000	0.000	0.000	0.000
88	D	144	ALA	0	0.015	0.020	23.004	0.005	0.005	0.000	0.000	0.000	0.000
89	D	145	GLN	0	-0.090	-0.059	25.712	0.004	0.004	0.000	0.000	0.000	0.000
90	D	146	ASN	0	-0.085	-0.051	24.042	0.011	0.011	0.000	0.000	0.000	0.000
91	D	147	SER	0	-0.051	-0.037	24.989	0.004	0.004	0.000	0.000	0.000	0.000
92	D	148	ASN	0	-0.035	-0.003	27.129	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	149	VAL	0	0.032	0.030	23.482	-0.004	-0.004	0.000	0.000	0.000	0.000
94	D	150	GLU	-1	-0.851	-0.886	26.534	-0.057	-0.057	0.000	0.000	0.000	0.000
95	D	151	ILE	0	-0.005	-0.011	20.559	-0.002	-0.002	0.000	0.000	0.000	0.000
96	D	152	VAL	0	-0.027	-0.007	24.525	-0.006	-0.006	0.000	0.000	0.000	0.000
97	D	153	ALA	0	-0.015	-0.006	22.755	-0.001	-0.001	0.000	0.000	0.000	0.000
98	D	154	PHE	0	-0.009	-0.019	24.877	0.002	0.002	0.000	0.000	0.000	0.000
99	D	155	VAL	0	-0.013	-0.007	26.329	-0.010	-0.010	0.000	0.000	0.000	0.000
100	D	156	THR	0	0.023	-0.019	27.715	0.009	0.009	0.000	0.000	0.000	0.000
101	D	157	GLN	0	-0.036	-0.019	27.991	0.008	0.008	0.000	0.000	0.000	0.000
102	D	158	ILE	0	0.002	-0.007	27.667	-0.015	-0.015	0.000	0.000	0.000	0.000
103	D	159	GLY	0	0.036	0.000	29.134	0.009	0.009	0.000	0.000	0.000	0.000
104	D	160	GLU	-1	-0.861	-0.924	30.853	-0.076	-0.076	0.000	0.000	0.000	0.000
105	D	161	ILE	0	-0.062	-0.003	33.550	0.005	0.005	0.000	0.000	0.000	0.000
106	D	162	LYS	1	0.843	0.892	31.805	0.071	0.071	0.000	0.000	0.000	0.000
107	D	163	MET	0	0.003	0.014	32.181	0.004	0.004	0.000	0.000	0.000	0.000
108	D	164	ASN	0	-0.019	-0.016	33.464	-0.003	-0.003	0.000	0.000	0.000	0.000
109	D	165	ARG	1	0.864	0.899	26.822	0.100	0.100	0.000	0.000	0.000	0.000
110	D	166	ASP	-1	-0.788	-0.878	31.587	-0.052	-0.052	0.000	0.000	0.000	0.000
111	D	167	SER	0	-0.004	0.000	31.528	0.000	0.000	0.000	0.000	0.000	0.000
112	D	168	PHE	0	-0.041	-0.020	33.406	0.003	0.003	0.000	0.000	0.000	0.000
113	D	169	ASP	-1	-0.787	-0.879	36.944	-0.047	-0.047	0.000	0.000	0.000	0.000
114	D	170	PRO	0	0.005	0.000	37.353	-0.002	-0.002	0.000	0.000	0.000	0.000
115	D	171	GLU	-1	-0.940	-0.970	39.063	-0.044	-0.044	0.000	0.000	0.000	0.000
116	D	172	PHE	0	0.010	0.002	29.720	-0.005	-0.005	0.000	0.000	0.000	0.000
117	D	173	GLN	0	-0.028	-0.028	32.709	-0.003	-0.003	0.000	0.000	0.000	0.000
118	D	174	HIS	0	0.025	0.027	35.151	0.000	0.000	0.000	0.000	0.000	0.000
119	D	175	LEU	0	-0.007	0.001	32.814	-0.001	-0.001	0.000	0.000	0.000	0.000
120	D	176	LEU	0	-0.025	-0.013	29.023	-0.003	-0.003	0.000	0.000	0.000	0.000
121	D	177	ASN	0	-0.005	-0.014	31.680	0.001	0.001	0.000	0.000	0.000	0.000
122	D	178	THR	0	-0.019	0.000	34.116	0.001	0.001	0.000	0.000	0.000	0.000
123	D	179	ILE	0	-0.070	0.006	30.156	0.000	0.000	0.000	0.000	0.000	0.000
124	D	180	THR	0	0.052	0.004	31.162	0.000	0.000	0.000	0.000	0.000	0.000
125	D	181	ARG	1	0.787	0.825	23.365	0.116	0.116	0.000	0.000	0.000	0.000
126	D	182	GLU	-1	-0.832	-0.894	30.377	-0.071	-0.071	0.000	0.000	0.000	0.000
127	D	183	LYS	1	0.855	0.918	33.930	0.059	0.059	0.000	0.000	0.000	0.000
128	D	184	VAL	0	-0.004	0.004	28.546	0.000	0.000	0.000	0.000	0.000	0.000
129	D	185	ASP	-1	-0.780	-0.879	29.569	-0.127	-0.127	0.000	0.000	0.000	0.000
130	D	186	SER	0	-0.057	-0.019	32.286	0.002	0.002	0.000	0.000	0.000	0.000
131	D	187	MET	0	-0.033	-0.004	34.004	0.005	0.005	0.000	0.000	0.000	0.000
132	D	188	GLY	0	0.028	0.022	34.590	0.000	0.000	0.000	0.000	0.000	0.000
133	D	189	PRO	0	-0.045	-0.055	30.679	-0.005	-0.005	0.000	0.000	0.000	0.000
134	D	190	ILE	0	-0.018	0.003	29.667	-0.011	-0.011	0.000	0.000	0.000	0.000
135	D	191	ARG	1	0.740	0.854	25.528	0.149	0.149	0.000	0.000	0.000	0.000
136	D	192	CYS	0	0.031	0.016	29.912	-0.002	-0.002	0.000	0.000	0.000	0.000
137	D	193	PRO	0	-0.017	-0.001	31.529	0.005	0.005	0.000	0.000	0.000	0.000
138	D	194	ASP	-1	-0.748	-0.857	34.489	-0.061	-0.061	0.000	0.000	0.000	0.000
139	D	195	ALA	0	0.018	-0.001	37.007	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	196	SER	0	-0.082	-0.047	39.742	0.001	0.001	0.000	0.000	0.000	0.000
141	D	197	VAL	0	0.015	-0.004	35.267	0.000	0.000	0.000	0.000	0.000	0.000
142	D	198	ALA	0	0.029	0.013	35.141	-0.004	-0.004	0.000	0.000	0.000	0.000
143	D	199	GLY	0	0.035	0.006	36.036	-0.004	-0.004	0.000	0.000	0.000	0.000
144	D	200	LEU	0	-0.010	-0.010	38.027	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	201	MET	0	-0.004	0.026	32.126	-0.005	-0.005	0.000	0.000	0.000	0.000
146	D	202	VAL	0	0.020	0.013	33.679	-0.006	-0.006	0.000	0.000	0.000	0.000
147	D	203	LYS	1	0.957	0.981	35.329	0.060	0.060	0.000	0.000	0.000	0.000
148	D	204	GLU	-1	-0.769	-0.863	33.082	-0.084	-0.084	0.000	0.000	0.000	0.000
149	D	205	ILE	0	0.000	-0.016	28.889	-0.003	-0.003	0.000	0.000	0.000	0.000
150	D	206	GLU	-1	-0.841	-0.925	32.823	-0.101	-0.101	0.000	0.000	0.000	0.000
151	D	207	LYS	1	0.772	0.903	35.472	0.083	0.083	0.000	0.000	0.000	0.000
152	D	208	TYR	0	0.011	-0.012	31.947	0.003	0.003	0.000	0.000	0.000	0.000
153	D	209	ARG	1	0.870	0.928	29.788	0.119	0.119	0.000	0.000	0.000	0.000
154	D	210	GLY	0	0.008	0.013	33.833	0.002	0.002	0.000	0.000	0.000	0.000
155	D	211	ASN	0	-0.086	-0.056	35.305	0.003	0.003	0.000	0.000	0.000	0.000
156	D	212	LYS	1	0.847	0.935	33.312	0.078	0.078	0.000	0.000	0.000	0.000
157	D	213	ASP	-1	-0.844	-0.929	30.254	-0.111	-0.111	0.000	0.000	0.000	0.000
158	D	214	SER	0	-0.107	-0.090	26.609	-0.011	-0.011	0.000	0.000	0.000	0.000
159	D	215	ILE	0	0.016	0.031	27.946	0.000	0.000	0.000	0.000	0.000	0.000
160	D	216	GLY	0	0.034	0.017	24.685	-0.011	-0.011	0.000	0.000	0.000	0.000
161	D	217	GLY	0	-0.001	-0.020	24.323	0.015	0.015	0.000	0.000	0.000	0.000
162	D	218	VAL	0	-0.050	-0.013	23.893	-0.015	-0.015	0.000	0.000	0.000	0.000
163	D	219	VAL	0	0.022	0.019	21.711	0.007	0.007	0.000	0.000	0.000	0.000
164	D	220	THR	0	0.010	0.018	23.747	0.002	0.002	0.000	0.000	0.000	0.000
165	D	221	CYS	0	-0.066	-0.023	20.765	-0.002	-0.002	0.000	0.000	0.000	0.000
166	D	222	VAL	0	0.029	0.013	23.994	0.007	0.007	0.000	0.000	0.000	0.000
167	D	223	VAL	0	-0.010	-0.010	22.144	-0.007	-0.007	0.000	0.000	0.000	0.000
168	D	224	ARG	1	0.804	0.881	25.528	0.064	0.064	0.000	0.000	0.000	0.000
169	D	225	ASN	0	-0.025	-0.043	27.911	0.000	0.000	0.000	0.000	0.000	0.000
170	D	226	LEU	0	-0.022	0.008	22.497	0.004	0.004	0.000	0.000	0.000	0.000
171	D	227	PRO	0	0.041	0.024	24.801	0.001	0.001	0.000	0.000	0.000	0.000
172	D	228	THR	0	0.017	0.014	25.653	-0.002	-0.002	0.000	0.000	0.000	0.000
173	D	229	GLY	0	-0.013	-0.009	24.668	0.005	0.005	0.000	0.000	0.000	0.000
174	D	230	LEU	0	-0.021	0.000	20.257	0.010	0.010	0.000	0.000	0.000	0.000
175	D	231	GLY	0	0.026	-0.006	17.840	-0.015	-0.015	0.000	0.000	0.000	0.000
176	D	232	GLU	-1	-0.801	-0.861	14.709	0.120	0.120	0.000	0.000	0.000	0.000
177	D	233	PRO	0	-0.009	-0.002	17.073	-0.006	-0.006	0.000	0.000	0.000	0.000
178	D	234	CYS	0	-0.055	-0.037	17.597	0.001	0.001	0.000	0.000	0.000	0.000
179	D	235	PHE	0	-0.003	-0.001	13.604	-0.009	-0.009	0.000	0.000	0.000	0.000
180	D	236	ASP	-1	-0.811	-0.897	10.905	0.135	0.135	0.000	0.000	0.000	0.000
181	D	237	LYS	1	0.865	0.949	13.870	0.010	0.010	0.000	0.000	0.000	0.000
182	D	238	LEU	0	0.030	0.011	16.472	-0.010	-0.010	0.000	0.000	0.000	0.000
183	D	239	GLU	-1	-0.808	-0.929	17.251	-0.045	-0.045	0.000	0.000	0.000	0.000
184	D	240	ALA	0	-0.015	-0.004	15.132	-0.027	-0.027	0.000	0.000	0.000	0.000
185	D	241	MET	0	-0.006	0.007	9.904	-0.051	-0.051	0.000	0.000	0.000	0.000
186	D	242	LEU	0	-0.002	-0.001	12.797	-0.055	-0.055	0.000	0.000	0.000	0.000
187	D	243	ALA	0	0.008	0.010	14.692	-0.054	-0.054	0.000	0.000	0.000	0.000
188	D	244	HIS	0	-0.003	-0.007	6.201	0.002	0.002	0.000	0.000	0.000	0.000
189	D	245	ALA	0	0.030	0.015	10.343	-0.159	-0.159	0.000	0.000	0.000	0.000
190	D	246	MET	0	-0.040	0.004	11.360	-0.136	-0.136	0.000	0.000	0.000	0.000
191	D	247	LEU	0	0.008	0.005	12.059	-0.041	-0.041	0.000	0.000	0.000	0.000
192	D	248	SER	0	-0.034	-0.004	7.694	-0.138	-0.138	0.000	0.000	0.000	0.000
193	D	249	ILE	0	-0.032	-0.005	9.462	-0.209	-0.209	0.000	0.000	0.000	0.000
194	D	250	PRO	0	0.004	-0.005	11.503	0.068	0.068	0.000	0.000	0.000	0.000
195	D	251	ALA	0	-0.027	-0.018	13.509	0.058	0.058	0.000	0.000	0.000	0.000
196	D	252	SER	0	0.036	0.037	13.621	0.071	0.071	0.000	0.000	0.000	0.000
197	D	253	LYS	1	0.821	0.882	15.450	0.285	0.285	0.000	0.000	0.000	0.000
198	D	254	GLY	0	0.049	0.027	17.748	0.024	0.024	0.000	0.000	0.000	0.000
199	D	255	PHE	0	0.021	0.004	17.307	-0.027	-0.027	0.000	0.000	0.000	0.000
200	D	256	GLU	-1	-0.804	-0.872	19.327	-0.086	-0.086	0.000	0.000	0.000	0.000
201	D	257	ILE	0	0.006	-0.010	21.315	-0.010	-0.010	0.000	0.000	0.000	0.000
202	D	258	GLY	0	0.046	0.030	24.025	0.007	0.007	0.000	0.000	0.000	0.000
203	D	259	SER	0	-0.014	-0.018	27.665	-0.006	-0.006	0.000	0.000	0.000	0.000
204	D	260	GLY	0	-0.025	-0.004	26.373	-0.002	-0.002	0.000	0.000	0.000	0.000
205	D	261	PHE	0	-0.026	-0.035	22.649	0.006	0.006	0.000	0.000	0.000	0.000
206	D	262	GLN	0	-0.044	-0.021	28.157	0.005	0.005	0.000	0.000	0.000	0.000
207	D	263	GLY	0	0.069	0.036	30.865	0.005	0.005	0.000	0.000	0.000	0.000
208	D	264	VAL	0	-0.052	-0.020	29.304	0.005	0.005	0.000	0.000	0.000	0.000
209	D	265	SER	0	-0.095	-0.043	32.370	0.004	0.004	0.000	0.000	0.000	0.000
210	D	266	VAL	0	0.007	0.009	35.405	0.003	0.003	0.000	0.000	0.000	0.000
211	D	267	PRO	0	0.012	-0.008	36.389	0.001	0.001	0.000	0.000	0.000	0.000
212	D	268	GLY	0	0.040	0.021	36.484	-0.001	-0.001	0.000	0.000	0.000	0.000
213	D	269	SER	0	-0.009	0.005	37.523	0.000	0.000	0.000	0.000	0.000	0.000
214	D	270	LYN	0	0.074	0.033	39.535	0.000	0.000	0.000	0.000	0.000	0.000
215	D	271	HIS	0	-0.063	0.000	32.688	-0.005	-0.005	0.000	0.000	0.000	0.000
216	D	272	ASN	0	-0.093	-0.060	35.002	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	273	ASP	-1	-0.862	-0.923	37.676	-0.016	-0.016	0.000	0.000	0.000	0.000
218	D	274	PRO	0	-0.048	-0.037	41.065	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	275	PHE	0	0.002	0.002	42.392	0.000	0.000	0.000	0.000	0.000	0.000
220	D	276	TYR	0	0.028	0.028	40.510	0.001	0.001	0.000	0.000	0.000	0.000
221	D	286	THR	0	-0.027	-0.026	42.184	0.001	0.001	0.000	0.000	0.000	0.000
222	D	287	LYS	1	0.838	0.924	34.814	0.022	0.022	0.000	0.000	0.000	0.000
223	D	288	THR	0	0.007	0.003	35.694	0.001	0.001	0.000	0.000	0.000	0.000
224	D	289	ASN	0	-0.002	-0.006	29.825	-0.003	-0.003	0.000	0.000	0.000	0.000
225	D	290	ASN	0	0.082	0.037	31.917	-0.008	-0.008	0.000	0.000	0.000	0.000
226	D	291	SER	0	-0.037	-0.018	28.121	-0.004	-0.004	0.000	0.000	0.000	0.000
227	D	292	GLY	0	0.053	0.022	25.983	-0.004	-0.004	0.000	0.000	0.000	0.000
228	D	293	GLY	0	-0.008	-0.007	25.220	-0.003	-0.003	0.000	0.000	0.000	0.000
229	D	294	VAL	0	-0.005	0.006	22.361	0.006	0.006	0.000	0.000	0.000	0.000
230	D	295	GLN	0	0.053	0.020	25.649	-0.002	-0.002	0.000	0.000	0.000	0.000
231	D	296	GLY	0	0.040	0.030	25.162	0.005	0.005	0.000	0.000	0.000	0.000
232	D	297	GLY	0	-0.058	-0.035	21.043	0.002	0.002	0.000	0.000	0.000	0.000
233	D	298	ILE	0	-0.001	0.011	20.241	0.006	0.006	0.000	0.000	0.000	0.000
234	D	299	SER	0	0.026	-0.005	22.620	-0.005	-0.005	0.000	0.000	0.000	0.000
235	D	300	ASN	0	-0.045	-0.053	24.664	0.003	0.003	0.000	0.000	0.000	0.000
236	D	301	GLY	0	0.026	0.026	28.050	0.003	0.003	0.000	0.000	0.000	0.000
237	D	302	GLU	-1	-0.836	-0.884	29.797	-0.029	-0.029	0.000	0.000	0.000	0.000
238	D	303	ASN	0	-0.006	-0.020	28.506	0.001	0.001	0.000	0.000	0.000	0.000
239	D	304	ILE	0	-0.016	0.012	22.021	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	305	TYR	0	-0.056	-0.048	24.937	-0.008	-0.008	0.000	0.000	0.000	0.000
241	D	306	PHE	0	0.029	-0.001	19.015	0.001	0.001	0.000	0.000	0.000	0.000
242	D	307	SER	0	0.000	-0.010	22.825	0.002	0.002	0.000	0.000	0.000	0.000
243	D	308	VAL	0	-0.007	-0.005	17.546	-0.006	-0.006	0.000	0.000	0.000	0.000
244	D	309	PRO	0	0.013	0.027	20.080	0.002	0.002	0.000	0.000	0.000	0.000
245	D	310	PHE	0	-0.008	-0.019	16.610	-0.035	-0.035	0.000	0.000	0.000	0.000
246	D	311	LYS	1	0.889	0.946	17.441	0.302	0.302	0.000	0.000	0.000	0.000
247	D	312	SER	0	0.034	0.016	21.132	-0.021	-0.021	0.000	0.000	0.000	0.000
248	D	313	VAL	0	-0.035	-0.009	20.273	-0.039	-0.039	0.000	0.000	0.000	0.000
249	D	337	ARG	1	0.970	0.978	21.824	0.199	0.199	0.000	0.000	0.000	0.000
250	D	338	HIS	0	0.052	0.057	23.119	-0.019	-0.019	0.000	0.000	0.000	0.000
251	D	339	ASP	-1	-0.836	-0.895	23.852	-0.216	-0.216	0.000	0.000	0.000	0.000
252	D	340	PRO	0	0.026	-0.012	25.917	0.009	0.009	0.000	0.000	0.000	0.000
253	D	341	ALA	0	-0.028	-0.001	26.603	-0.002	-0.002	0.000	0.000	0.000	0.000
254	D	342	VAL	0	0.022	0.003	20.343	-0.006	-0.006	0.000	0.000	0.000	0.000
255	D	343	THR	0	0.006	0.006	22.315	-0.020	-0.020	0.000	0.000	0.000	0.000
256	D	344	PRO	0	0.050	0.017	23.493	-0.007	-0.007	0.000	0.000	0.000	0.000
257	D	345	ARG	1	0.837	0.916	22.566	0.220	0.220	0.000	0.000	0.000	0.000
258	D	346	ALA	0	0.021	0.019	19.116	-0.019	-0.019	0.000	0.000	0.000	0.000
259	D	347	ILE	0	-0.016	0.015	19.612	-0.019	-0.019	0.000	0.000	0.000	0.000
260	D	348	PRO	0	0.044	0.018	20.798	-0.003	-0.003	0.000	0.000	0.000	0.000
261	D	349	ILE	0	-0.044	-0.018	14.831	-0.017	-0.017	0.000	0.000	0.000	0.000
262	D	350	VAL	0	0.033	0.009	16.311	-0.024	-0.024	0.000	0.000	0.000	0.000
263	D	351	GLU	-1	-0.715	-0.822	18.014	-0.137	-0.137	0.000	0.000	0.000	0.000
264	D	352	ALA	0	-0.002	0.007	16.191	0.018	0.018	0.000	0.000	0.000	0.000
265	D	353	MET	0	0.022	0.020	10.078	-0.060	-0.060	0.000	0.000	0.000	0.000
266	D	354	THR	0	0.011	-0.007	14.474	0.041	0.041	0.000	0.000	0.000	0.000
267	D	355	ALA	0	0.010	0.002	17.186	0.034	0.034	0.000	0.000	0.000	0.000
268	D	356	LEU	0	-0.009	-0.014	11.364	0.030	0.030	0.000	0.000	0.000	0.000
269	D	357	VAL	0	-0.018	-0.005	12.711	0.064	0.064	0.000	0.000	0.000	0.000
270	D	358	LEU	0	0.017	0.003	14.464	0.039	0.039	0.000	0.000	0.000	0.000
271	D	359	ALA	0	0.002	0.009	15.991	0.017	0.017	0.000	0.000	0.000	0.000
272	D	360	ASP	-1	-0.719	-0.852	11.251	0.386	0.386	0.000	0.000	0.000	0.000
273	D	361	ALA	0	0.009	0.005	14.412	0.014	0.014	0.000	0.000	0.000	0.000
274	D	362	LEU	0	-0.006	0.005	16.772	0.000	0.000	0.000	0.000	0.000	0.000
275	D	363	LEU	0	-0.044	-0.027	15.494	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	364	ILE	0	-0.026	-0.018	12.969	0.003	0.003	0.000	0.000	0.000	0.000
277	D	365	GLN	0	-0.030	-0.016	17.283	-0.004	-0.004	0.000	0.000	0.000	0.000
278	D	366	LYS	1	0.998	0.990	20.898	-0.051	-0.051	0.000	0.000	0.000	0.000
279	D	367	ALA	0	-0.061	-0.021	18.604	-0.002	-0.002	0.000	0.000	0.000	0.000
280	D	368	ARG	1	0.750	0.829	15.894	-0.112	-0.112	0.000	0.000	0.000	0.000
281	D	369	ASP	-1	-0.878	-0.908	22.254	0.033	0.033	0.000	0.000	0.000	0.000
282	D	370	PHE	0	-0.087	-0.041	24.126	0.001	0.001	0.000	0.000	0.000	0.000

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