FMO DATABASE

FMODB ID: KGKY3

Calculation Name: 1R52-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R52

Chain ID: C

ChEMBL ID:

UniProt ID: P28777

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3744668.343946
FMO2-HF: Nuclear repulsion	3635446.396531
FMO2-HF: Total energy	-109221.947414
FMO2-MP2: Total energy	-109533.96758

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-1.436	3.786	4.804	-4.334	-5.692	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.009

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	C	3	THR	0	-0.017	-0.021	1.754	-2.861	0.734	4.415	-3.649	-4.361	0.006
4	C	4	PHE	0	-0.056	-0.022	3.464	-0.503	1.124	0.389	-0.685	-1.331	-0.009
5	C	5	GLY	0	0.075	0.041	6.078	-0.165	-0.165	0.000	0.000	0.000	0.000
6	C	6	LYS	1	0.868	0.920	6.803	0.228	0.228	0.000	0.000	0.000	0.000
7	C	7	LEU	0	-0.055	-0.028	9.115	0.054	0.054	0.000	0.000	0.000	0.000
8	C	8	PHE	0	-0.004	-0.009	12.175	-0.027	-0.027	0.000	0.000	0.000	0.000
9	C	9	ARG	1	0.789	0.886	7.882	-0.730	-0.730	0.000	0.000	0.000	0.000
10	C	10	VAL	0	0.019	-0.002	8.031	-0.170	-0.170	0.000	0.000	0.000	0.000
11	C	11	THR	0	0.017	0.023	5.483	0.125	0.125	0.000	0.000	0.000	0.000
12	C	12	THR	0	-0.057	-0.021	6.766	0.039	0.039	0.000	0.000	0.000	0.000
13	C	13	TYR	0	0.016	0.001	8.101	-0.197	-0.197	0.000	0.000	0.000	0.000
14	C	14	GLY	0	0.059	0.002	10.592	0.101	0.101	0.000	0.000	0.000	0.000
15	C	15	GLU	-1	-0.865	-0.902	11.531	-0.771	-0.771	0.000	0.000	0.000	0.000
16	C	16	SER	0	0.030	-0.002	14.268	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	17	HIS	0	0.004	0.004	15.907	0.020	0.020	0.000	0.000	0.000	0.000
18	C	18	CYS	0	-0.069	-0.030	16.637	0.039	0.039	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.930	0.970	19.357	0.105	0.105	0.000	0.000	0.000	0.000
20	C	20	SER	0	0.065	0.029	19.084	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	21	VAL	0	-0.036	-0.008	14.639	-0.038	-0.038	0.000	0.000	0.000	0.000
22	C	22	GLY	0	0.018	0.010	14.055	0.058	0.058	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.048	-0.034	11.071	-0.145	-0.145	0.000	0.000	0.000	0.000
24	C	24	ILE	0	-0.012	0.004	10.561	0.045	0.045	0.000	0.000	0.000	0.000
25	C	25	VAL	0	-0.008	-0.001	10.598	0.039	0.039	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.804	-0.898	11.212	0.478	0.478	0.000	0.000	0.000	0.000
27	C	27	GLY	0	0.047	0.033	12.871	0.039	0.039	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.062	-0.019	15.054	-0.033	-0.033	0.000	0.000	0.000	0.000
29	C	29	PRO	0	0.033	0.025	17.896	0.003	0.003	0.000	0.000	0.000	0.000
30	C	30	PRO	0	0.031	0.029	21.142	-0.013	-0.013	0.000	0.000	0.000	0.000
31	C	31	GLY	0	-0.006	-0.008	23.900	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	32	MET	0	-0.039	-0.018	20.925	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	33	SER	0	0.021	0.015	25.479	0.002	0.002	0.000	0.000	0.000	0.000
34	C	34	LEU	0	-0.018	0.005	20.513	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	THR	0	0.028	0.016	25.129	0.002	0.002	0.000	0.000	0.000	0.000
36	C	36	GLU	-1	-0.754	-0.883	24.018	-0.064	-0.064	0.000	0.000	0.000	0.000
37	C	37	ALA	0	-0.056	-0.028	25.169	-0.013	-0.013	0.000	0.000	0.000	0.000
38	C	38	ASP	-1	-0.778	-0.875	24.293	-0.046	-0.046	0.000	0.000	0.000	0.000
39	C	39	ILE	0	-0.023	-0.010	20.077	-0.012	-0.012	0.000	0.000	0.000	0.000
40	C	40	GLN	0	-0.047	-0.026	22.790	-0.025	-0.025	0.000	0.000	0.000	0.000
41	C	41	PRO	0	0.075	0.042	24.950	-0.014	-0.014	0.000	0.000	0.000	0.000
42	C	42	GLN	0	0.077	0.035	21.341	-0.009	-0.009	0.000	0.000	0.000	0.000
43	C	43	LEU	0	-0.025	-0.014	19.170	-0.025	-0.025	0.000	0.000	0.000	0.000
44	C	44	THR	0	-0.043	-0.026	22.763	-0.005	-0.005	0.000	0.000	0.000	0.000
45	C	45	ARG	1	0.695	0.826	24.401	0.144	0.144	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.894	0.935	17.626	0.360	0.360	0.000	0.000	0.000	0.000
47	C	47	ARG	1	0.915	0.972	22.963	0.143	0.143	0.000	0.000	0.000	0.000
48	C	61	ASP	-1	-0.901	-0.957	22.303	-0.228	-0.228	0.000	0.000	0.000	0.000
49	C	62	ARG	1	0.921	0.949	24.186	0.102	0.102	0.000	0.000	0.000	0.000
50	C	63	VAL	0	0.045	0.012	20.334	-0.016	-0.016	0.000	0.000	0.000	0.000
51	C	64	GLU	-1	-0.895	-0.918	21.689	-0.070	-0.070	0.000	0.000	0.000	0.000
52	C	65	ILE	0	-0.008	-0.016	20.557	-0.011	-0.011	0.000	0.000	0.000	0.000
53	C	66	GLN	0	-0.050	-0.048	19.485	0.002	0.002	0.000	0.000	0.000	0.000
54	C	67	SER	0	-0.018	-0.038	18.145	0.006	0.006	0.000	0.000	0.000	0.000
55	C	68	GLY	0	0.037	0.016	19.877	-0.009	-0.009	0.000	0.000	0.000	0.000
56	C	69	THR	0	-0.027	-0.011	20.739	0.003	0.003	0.000	0.000	0.000	0.000
57	C	70	GLU	-1	-0.901	-0.950	24.157	0.033	0.033	0.000	0.000	0.000	0.000
58	C	71	PHE	0	-0.027	-0.011	27.781	0.000	0.000	0.000	0.000	0.000	0.000
59	C	72	GLY	0	0.000	0.010	28.078	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	73	LYS	1	0.926	0.952	26.900	-0.019	-0.019	0.000	0.000	0.000	0.000
61	C	74	THR	0	-0.012	-0.017	21.584	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	75	LEU	0	0.006	-0.008	22.578	0.004	0.004	0.000	0.000	0.000	0.000
63	C	76	GLY	0	-0.038	-0.009	20.521	0.006	0.006	0.000	0.000	0.000	0.000
64	C	77	THR	0	-0.020	-0.007	18.550	0.019	0.019	0.000	0.000	0.000	0.000
65	C	78	PRO	0	0.022	-0.003	14.217	-0.017	-0.017	0.000	0.000	0.000	0.000
66	C	79	ILE	0	0.025	0.049	15.553	-0.029	-0.029	0.000	0.000	0.000	0.000
67	C	80	ALA	0	-0.012	0.005	15.196	-0.013	-0.013	0.000	0.000	0.000	0.000
68	C	81	MET	0	-0.029	0.004	15.597	-0.006	-0.006	0.000	0.000	0.000	0.000
69	C	82	MET	0	-0.020	0.005	16.249	-0.041	-0.041	0.000	0.000	0.000	0.000
70	C	83	ILE	0	0.010	-0.006	17.000	0.021	0.021	0.000	0.000	0.000	0.000
71	C	84	LYS	1	0.874	0.931	20.004	0.084	0.084	0.000	0.000	0.000	0.000
72	C	127	ARG	1	0.863	0.898	7.435	0.937	0.937	0.000	0.000	0.000	0.000
73	C	128	GLU	-1	-0.802	-0.868	11.275	-0.378	-0.378	0.000	0.000	0.000	0.000
74	C	129	THR	0	-0.037	-0.033	11.415	-0.162	-0.162	0.000	0.000	0.000	0.000
75	C	130	ILE	0	0.051	0.020	13.469	0.051	0.051	0.000	0.000	0.000	0.000
76	C	131	GLY	0	0.041	0.031	12.509	0.053	0.053	0.000	0.000	0.000	0.000
77	C	132	ARG	1	0.829	0.891	8.612	1.371	1.371	0.000	0.000	0.000	0.000
78	C	133	VAL	0	0.014	0.003	13.120	0.082	0.082	0.000	0.000	0.000	0.000
79	C	134	ALA	0	0.013	0.010	16.107	0.052	0.052	0.000	0.000	0.000	0.000
80	C	135	SER	0	0.020	-0.024	12.874	0.046	0.046	0.000	0.000	0.000	0.000
81	C	136	GLY	0	0.013	0.002	14.926	0.053	0.053	0.000	0.000	0.000	0.000
82	C	137	ALA	0	0.019	0.016	16.340	0.034	0.034	0.000	0.000	0.000	0.000
83	C	138	ILE	0	-0.014	-0.006	16.789	0.024	0.024	0.000	0.000	0.000	0.000
84	C	139	ALA	0	-0.002	-0.002	15.874	0.024	0.024	0.000	0.000	0.000	0.000
85	C	140	GLU	-1	-0.805	-0.870	17.995	-0.104	-0.104	0.000	0.000	0.000	0.000
86	C	141	LYS	1	0.817	0.887	21.057	0.038	0.038	0.000	0.000	0.000	0.000
87	C	142	PHE	0	0.007	-0.016	19.210	0.011	0.011	0.000	0.000	0.000	0.000
88	C	143	LEU	0	0.045	0.021	19.200	0.008	0.008	0.000	0.000	0.000	0.000
89	C	144	ALA	0	-0.005	0.019	22.957	0.002	0.002	0.000	0.000	0.000	0.000
90	C	145	GLN	0	-0.096	-0.055	25.817	0.005	0.005	0.000	0.000	0.000	0.000
91	C	146	ASN	0	-0.093	-0.056	24.109	0.007	0.007	0.000	0.000	0.000	0.000
92	C	147	SER	0	-0.026	-0.035	25.143	0.005	0.005	0.000	0.000	0.000	0.000
93	C	148	ASN	0	-0.030	0.005	27.245	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	149	VAL	0	0.052	0.050	23.082	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	150	GLU	-1	-0.862	-0.904	26.322	-0.053	-0.053	0.000	0.000	0.000	0.000
96	C	151	ILE	0	-0.007	-0.005	19.932	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	152	VAL	0	-0.041	-0.017	24.022	-0.006	-0.006	0.000	0.000	0.000	0.000
98	C	153	ALA	0	0.006	0.005	22.319	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	154	PHE	0	-0.034	-0.035	24.457	0.004	0.004	0.000	0.000	0.000	0.000
100	C	155	VAL	0	0.022	0.021	25.900	-0.009	-0.009	0.000	0.000	0.000	0.000
101	C	156	THR	0	0.008	-0.030	27.121	0.009	0.009	0.000	0.000	0.000	0.000
102	C	157	GLN	0	-0.024	-0.023	27.508	0.009	0.009	0.000	0.000	0.000	0.000
103	C	158	ILE	0	0.004	-0.004	27.242	-0.016	-0.016	0.000	0.000	0.000	0.000
104	C	159	GLY	0	0.041	0.015	28.602	0.009	0.009	0.000	0.000	0.000	0.000
105	C	160	GLU	-1	-0.977	-0.995	30.372	-0.084	-0.084	0.000	0.000	0.000	0.000
106	C	161	ILE	0	-0.030	0.002	33.011	0.006	0.006	0.000	0.000	0.000	0.000
107	C	162	LYS	1	0.930	0.953	31.203	0.081	0.081	0.000	0.000	0.000	0.000
108	C	163	MET	0	-0.011	0.011	31.707	0.005	0.005	0.000	0.000	0.000	0.000
109	C	164	ASN	0	-0.008	-0.003	32.769	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	165	ARG	1	0.853	0.906	26.323	0.111	0.111	0.000	0.000	0.000	0.000
111	C	166	ASP	-1	-0.804	-0.902	31.463	-0.056	-0.056	0.000	0.000	0.000	0.000
112	C	167	SER	0	-0.014	0.000	31.152	0.000	0.000	0.000	0.000	0.000	0.000
113	C	168	PHE	0	-0.025	-0.026	33.044	0.004	0.004	0.000	0.000	0.000	0.000
114	C	169	ASP	-1	-0.807	-0.890	36.458	-0.048	-0.048	0.000	0.000	0.000	0.000
115	C	170	PRO	0	-0.008	-0.019	37.151	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	171	GLU	-1	-0.949	-0.973	38.771	-0.047	-0.047	0.000	0.000	0.000	0.000
117	C	172	PHE	0	-0.004	0.001	29.349	-0.005	-0.005	0.000	0.000	0.000	0.000
118	C	173	GLN	0	-0.032	-0.045	32.498	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	174	HIS	0	0.031	0.027	34.746	0.001	0.001	0.000	0.000	0.000	0.000
120	C	175	LEU	0	-0.003	-0.006	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	176	LEU	0	-0.018	0.003	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	177	ASN	0	0.005	0.008	31.158	0.001	0.001	0.000	0.000	0.000	0.000
123	C	178	THR	0	-0.002	0.003	33.638	0.001	0.001	0.000	0.000	0.000	0.000
124	C	179	ILE	0	-0.083	-0.008	29.810	0.000	0.000	0.000	0.000	0.000	0.000
125	C	180	THR	0	0.091	0.035	30.559	0.000	0.000	0.000	0.000	0.000	0.000
126	C	181	ARG	1	0.819	0.845	22.650	0.117	0.117	0.000	0.000	0.000	0.000
127	C	182	GLU	-1	-0.941	-0.949	29.621	-0.065	-0.065	0.000	0.000	0.000	0.000
128	C	183	LYS	1	0.888	0.939	33.035	0.059	0.059	0.000	0.000	0.000	0.000
129	C	184	VAL	0	-0.019	0.009	28.228	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	185	ASP	-1	-0.760	-0.879	29.236	-0.133	-0.133	0.000	0.000	0.000	0.000
131	C	186	SER	0	-0.053	-0.019	31.954	0.002	0.002	0.000	0.000	0.000	0.000
132	C	187	MET	0	-0.044	-0.011	33.835	0.003	0.003	0.000	0.000	0.000	0.000
133	C	188	GLY	0	0.023	0.018	34.233	0.000	0.000	0.000	0.000	0.000	0.000
134	C	189	PRO	0	-0.028	-0.043	30.365	-0.005	-0.005	0.000	0.000	0.000	0.000
135	C	190	ILE	0	-0.030	-0.005	29.350	-0.012	-0.012	0.000	0.000	0.000	0.000
136	C	191	ARG	1	0.752	0.877	24.970	0.158	0.158	0.000	0.000	0.000	0.000
137	C	192	CYS	0	0.015	0.018	29.542	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	193	PRO	0	-0.003	-0.004	31.221	0.004	0.004	0.000	0.000	0.000	0.000
139	C	194	ASP	-1	-0.738	-0.848	34.228	-0.065	-0.065	0.000	0.000	0.000	0.000
140	C	195	ALA	0	0.027	-0.005	36.560	-0.003	-0.003	0.000	0.000	0.000	0.000
141	C	196	SER	0	-0.087	-0.050	39.230	0.001	0.001	0.000	0.000	0.000	0.000
142	C	197	VAL	0	0.008	-0.017	35.016	0.000	0.000	0.000	0.000	0.000	0.000
143	C	198	ALA	0	0.015	0.014	34.742	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	199	GLY	0	0.050	0.013	35.402	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	200	LEU	0	0.008	-0.004	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	201	MET	0	0.000	0.025	31.760	-0.005	-0.005	0.000	0.000	0.000	0.000
147	C	202	VAL	0	0.021	0.018	33.519	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	203	LYS	1	0.966	0.984	34.919	0.068	0.068	0.000	0.000	0.000	0.000
149	C	204	GLU	-1	-0.821	-0.891	32.958	-0.094	-0.094	0.000	0.000	0.000	0.000
150	C	205	ILE	0	-0.031	-0.040	28.653	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	206	GLU	-1	-0.853	-0.918	32.640	-0.111	-0.111	0.000	0.000	0.000	0.000
152	C	207	LYS	1	0.805	0.906	35.324	0.092	0.092	0.000	0.000	0.000	0.000
153	C	208	TYR	0	0.016	-0.011	31.655	0.003	0.003	0.000	0.000	0.000	0.000
154	C	209	ARG	1	0.870	0.933	29.892	0.126	0.126	0.000	0.000	0.000	0.000
155	C	210	GLY	0	-0.006	0.012	33.730	0.001	0.001	0.000	0.000	0.000	0.000
156	C	211	ASN	0	-0.101	-0.065	35.069	0.002	0.002	0.000	0.000	0.000	0.000
157	C	212	LYS	1	0.877	0.947	33.061	0.090	0.090	0.000	0.000	0.000	0.000
158	C	213	ASP	-1	-0.851	-0.922	30.077	-0.128	-0.128	0.000	0.000	0.000	0.000
159	C	214	SER	0	-0.088	-0.085	26.388	-0.011	-0.011	0.000	0.000	0.000	0.000
160	C	215	ILE	0	-0.003	0.003	27.421	0.005	0.005	0.000	0.000	0.000	0.000
161	C	216	GLY	0	0.027	0.022	24.286	-0.010	-0.010	0.000	0.000	0.000	0.000
162	C	217	GLY	0	0.004	-0.023	23.765	0.018	0.018	0.000	0.000	0.000	0.000
163	C	218	VAL	0	-0.052	-0.006	23.359	-0.016	-0.016	0.000	0.000	0.000	0.000
164	C	219	VAL	0	0.012	0.023	21.322	0.009	0.009	0.000	0.000	0.000	0.000
165	C	220	THR	0	0.003	0.004	23.032	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	221	CYS	0	-0.064	-0.018	20.339	0.001	0.001	0.000	0.000	0.000	0.000
167	C	222	VAL	0	0.036	0.016	23.546	0.006	0.006	0.000	0.000	0.000	0.000
168	C	223	VAL	0	-0.017	-0.024	21.359	-0.006	-0.006	0.000	0.000	0.000	0.000
169	C	224	ARG	1	0.793	0.878	24.797	0.064	0.064	0.000	0.000	0.000	0.000
170	C	225	ASN	0	-0.010	-0.034	27.258	0.000	0.000	0.000	0.000	0.000	0.000
171	C	226	LEU	0	-0.023	0.012	22.020	0.005	0.005	0.000	0.000	0.000	0.000
172	C	227	PRO	0	0.056	0.028	24.359	0.000	0.000	0.000	0.000	0.000	0.000
173	C	228	THR	0	0.027	0.023	25.197	-0.002	-0.002	0.000	0.000	0.000	0.000
174	C	229	GLY	0	-0.034	-0.019	24.315	0.006	0.006	0.000	0.000	0.000	0.000
175	C	230	LEU	0	-0.016	-0.001	20.033	0.010	0.010	0.000	0.000	0.000	0.000
176	C	231	GLY	0	0.020	0.000	17.740	-0.016	-0.016	0.000	0.000	0.000	0.000
177	C	232	GLU	-1	-0.825	-0.880	14.740	0.140	0.140	0.000	0.000	0.000	0.000
178	C	233	PRO	0	0.011	-0.005	16.541	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	234	CYS	0	-0.043	0.001	17.516	0.007	0.007	0.000	0.000	0.000	0.000
180	C	235	PHE	0	-0.010	-0.031	13.075	-0.011	-0.011	0.000	0.000	0.000	0.000
181	C	236	ASP	-1	-0.878	-0.930	11.023	0.127	0.127	0.000	0.000	0.000	0.000
182	C	237	LYS	1	0.920	0.992	13.872	0.012	0.012	0.000	0.000	0.000	0.000
183	C	238	LEU	0	0.068	0.033	16.140	-0.010	-0.010	0.000	0.000	0.000	0.000
184	C	239	GLU	-1	-0.805	-0.931	16.478	-0.042	-0.042	0.000	0.000	0.000	0.000
185	C	240	ALA	0	-0.025	-0.010	14.444	-0.029	-0.029	0.000	0.000	0.000	0.000
186	C	241	MET	0	0.012	0.017	9.483	-0.049	-0.049	0.000	0.000	0.000	0.000
187	C	242	LEU	0	0.001	-0.008	12.178	-0.064	-0.064	0.000	0.000	0.000	0.000
188	C	243	ALA	0	-0.002	0.005	14.141	-0.061	-0.061	0.000	0.000	0.000	0.000
189	C	244	HIS	0	-0.026	-0.017	5.600	-0.008	-0.008	0.000	0.000	0.000	0.000
190	C	245	ALA	0	0.018	0.006	9.792	-0.200	-0.200	0.000	0.000	0.000	0.000
191	C	246	MET	0	-0.030	0.003	10.941	-0.155	-0.155	0.000	0.000	0.000	0.000
192	C	247	LEU	0	-0.013	-0.005	11.624	-0.044	-0.044	0.000	0.000	0.000	0.000
193	C	248	SER	0	-0.020	0.017	7.219	-0.132	-0.132	0.000	0.000	0.000	0.000
194	C	249	ILE	0	-0.023	0.000	9.069	-0.213	-0.213	0.000	0.000	0.000	0.000
195	C	250	PRO	0	0.002	-0.002	11.227	0.068	0.068	0.000	0.000	0.000	0.000
196	C	251	ALA	0	-0.023	-0.012	13.088	0.068	0.068	0.000	0.000	0.000	0.000
197	C	252	SER	0	-0.001	0.009	13.409	0.075	0.075	0.000	0.000	0.000	0.000
198	C	253	LYS	1	0.872	0.920	15.033	0.299	0.299	0.000	0.000	0.000	0.000
199	C	254	GLY	0	0.034	0.012	17.032	0.033	0.033	0.000	0.000	0.000	0.000
200	C	255	PHE	0	0.027	0.005	16.805	-0.029	-0.029	0.000	0.000	0.000	0.000
201	C	256	GLU	-1	-0.817	-0.878	18.836	-0.093	-0.093	0.000	0.000	0.000	0.000
202	C	257	ILE	0	0.009	-0.014	20.858	-0.010	-0.010	0.000	0.000	0.000	0.000
203	C	258	GLY	0	0.049	0.032	23.375	0.007	0.007	0.000	0.000	0.000	0.000
204	C	259	SER	0	-0.019	-0.004	26.992	-0.007	-0.007	0.000	0.000	0.000	0.000
205	C	260	GLY	0	-0.038	-0.003	25.836	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	261	PHE	0	-0.010	-0.029	22.539	0.007	0.007	0.000	0.000	0.000	0.000
207	C	262	GLN	0	-0.023	-0.010	27.878	0.006	0.006	0.000	0.000	0.000	0.000
208	C	263	GLY	0	0.039	0.009	30.611	0.005	0.005	0.000	0.000	0.000	0.000
209	C	264	VAL	0	-0.021	-0.001	29.231	0.005	0.005	0.000	0.000	0.000	0.000
210	C	265	SER	0	-0.104	-0.049	32.227	0.005	0.005	0.000	0.000	0.000	0.000
211	C	266	VAL	0	-0.017	0.008	35.197	0.003	0.003	0.000	0.000	0.000	0.000
212	C	267	PRO	0	0.035	0.005	36.041	0.001	0.001	0.000	0.000	0.000	0.000
213	C	268	GLY	0	0.043	0.022	36.401	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	269	SER	0	0.001	-0.004	37.459	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	270	LYS	1	0.947	0.979	39.272	0.028	0.028	0.000	0.000	0.000	0.000
216	C	271	HIS	0	-0.046	-0.008	32.436	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	272	ASN	0	-0.050	-0.043	34.718	0.000	0.000	0.000	0.000	0.000	0.000
218	C	273	ASP	-1	-0.853	-0.910	37.285	-0.015	-0.015	0.000	0.000	0.000	0.000
219	C	274	PRO	0	0.002	-0.015	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	275	PHE	0	0.003	0.018	41.754	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	276	TYR	0	0.048	0.027	39.451	0.001	0.001	0.000	0.000	0.000	0.000
222	C	286	THR	0	-0.050	-0.044	41.323	0.000	0.000	0.000	0.000	0.000	0.000
223	C	287	LYN	0	-0.079	-0.037	35.115	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	288	THR	0	-0.025	-0.001	35.353	0.001	0.001	0.000	0.000	0.000	0.000
225	C	289	ASN	0	0.016	-0.002	28.907	-0.004	-0.004	0.000	0.000	0.000	0.000
226	C	290	ASN	0	0.083	0.050	31.316	-0.009	-0.009	0.000	0.000	0.000	0.000
227	C	291	SER	0	-0.008	0.005	27.902	-0.006	-0.006	0.000	0.000	0.000	0.000
228	C	292	GLY	0	0.054	0.012	25.697	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	293	GLY	0	0.016	0.021	24.834	-0.005	-0.005	0.000	0.000	0.000	0.000
230	C	294	VAL	0	-0.029	-0.009	21.671	0.007	0.007	0.000	0.000	0.000	0.000
231	C	295	GLN	0	0.040	0.014	25.102	-0.003	-0.003	0.000	0.000	0.000	0.000
232	C	296	GLY	0	-0.028	-0.014	24.674	0.005	0.005	0.000	0.000	0.000	0.000
233	C	297	GLY	0	-0.015	-0.011	20.742	0.007	0.007	0.000	0.000	0.000	0.000
234	C	298	ILE	0	0.000	-0.007	20.193	0.008	0.008	0.000	0.000	0.000	0.000
235	C	299	SER	0	-0.005	-0.028	22.438	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	300	ASN	0	-0.039	-0.057	24.346	0.005	0.005	0.000	0.000	0.000	0.000
237	C	301	GLY	0	0.016	0.017	27.541	0.001	0.001	0.000	0.000	0.000	0.000
238	C	302	GLU	-1	-0.878	-0.898	29.311	-0.029	-0.029	0.000	0.000	0.000	0.000
239	C	303	ASN	0	-0.016	-0.026	27.917	0.001	0.001	0.000	0.000	0.000	0.000
240	C	304	ILE	0	-0.007	0.007	21.580	0.000	0.000	0.000	0.000	0.000	0.000
241	C	305	TYR	0	-0.058	-0.043	24.444	-0.009	-0.009	0.000	0.000	0.000	0.000
242	C	306	PHE	0	0.013	-0.001	18.653	0.001	0.001	0.000	0.000	0.000	0.000
243	C	307	SER	0	0.012	0.006	22.429	0.001	0.001	0.000	0.000	0.000	0.000
244	C	308	VAL	0	-0.022	-0.011	17.094	-0.004	-0.004	0.000	0.000	0.000	0.000
245	C	309	PRO	0	-0.002	0.011	19.425	0.001	0.001	0.000	0.000	0.000	0.000
246	C	310	PHE	0	0.012	-0.011	16.205	-0.036	-0.036	0.000	0.000	0.000	0.000
247	C	311	LYS	1	0.943	0.967	18.168	0.313	0.313	0.000	0.000	0.000	0.000
248	C	312	SER	0	0.072	0.009	20.548	-0.027	-0.027	0.000	0.000	0.000	0.000
249	C	313	VAL	0	-0.104	-0.043	19.187	0.000	0.000	0.000	0.000	0.000	0.000
250	C	337	ARG	1	1.003	0.997	21.272	0.252	0.252	0.000	0.000	0.000	0.000
251	C	338	HIS	0	0.028	0.054	23.182	-0.022	-0.022	0.000	0.000	0.000	0.000
252	C	339	ASP	-1	-0.792	-0.893	23.063	-0.256	-0.256	0.000	0.000	0.000	0.000
253	C	340	PRO	0	-0.040	-0.024	25.449	0.008	0.008	0.000	0.000	0.000	0.000
254	C	341	ALA	0	-0.019	0.005	26.474	0.002	0.002	0.000	0.000	0.000	0.000
255	C	342	VAL	0	0.008	-0.005	20.187	-0.008	-0.008	0.000	0.000	0.000	0.000
256	C	343	THR	0	-0.005	0.013	21.858	-0.022	-0.022	0.000	0.000	0.000	0.000
257	C	344	PRO	0	0.039	0.006	23.009	-0.009	-0.009	0.000	0.000	0.000	0.000
258	C	345	ARG	1	0.883	0.943	21.995	0.252	0.252	0.000	0.000	0.000	0.000
259	C	346	ALA	0	0.043	0.034	18.893	-0.022	-0.022	0.000	0.000	0.000	0.000
260	C	347	ILE	0	-0.030	0.013	19.397	-0.015	-0.015	0.000	0.000	0.000	0.000
261	C	348	PRO	0	0.055	0.020	20.510	-0.003	-0.003	0.000	0.000	0.000	0.000
262	C	349	ILE	0	-0.022	-0.014	14.555	-0.015	-0.015	0.000	0.000	0.000	0.000
263	C	350	VAL	0	0.020	-0.004	15.917	-0.028	-0.028	0.000	0.000	0.000	0.000
264	C	351	GLU	-1	-0.722	-0.840	17.555	-0.140	-0.140	0.000	0.000	0.000	0.000
265	C	352	ALA	0	-0.026	-0.005	15.641	0.023	0.023	0.000	0.000	0.000	0.000
266	C	353	MET	0	0.042	0.033	10.053	-0.066	-0.066	0.000	0.000	0.000	0.000
267	C	354	THR	0	0.033	0.000	13.920	0.051	0.051	0.000	0.000	0.000	0.000
268	C	355	ALA	0	0.020	0.012	16.602	0.040	0.040	0.000	0.000	0.000	0.000
269	C	356	LEU	0	-0.042	-0.012	11.291	0.038	0.038	0.000	0.000	0.000	0.000
270	C	357	VAL	0	-0.009	-0.015	12.119	0.069	0.069	0.000	0.000	0.000	0.000
271	C	358	LEU	0	-0.002	-0.001	13.921	0.045	0.045	0.000	0.000	0.000	0.000
272	C	359	ALA	0	-0.003	-0.002	16.042	0.020	0.020	0.000	0.000	0.000	0.000
273	C	360	ASP	-1	-0.752	-0.871	11.021	0.471	0.471	0.000	0.000	0.000	0.000
274	C	361	ALA	0	0.004	0.000	14.258	0.020	0.020	0.000	0.000	0.000	0.000
275	C	362	LEU	0	-0.002	0.011	16.473	-0.003	-0.003	0.000	0.000	0.000	0.000
276	C	363	LEU	0	-0.042	-0.017	15.211	0.000	0.000	0.000	0.000	0.000	0.000
277	C	364	ILE	0	-0.017	-0.020	12.545	0.001	0.001	0.000	0.000	0.000	0.000
278	C	365	GLN	0	-0.022	-0.002	16.949	-0.007	-0.007	0.000	0.000	0.000	0.000
279	C	366	LYS	1	1.003	0.986	20.363	-0.081	-0.081	0.000	0.000	0.000	0.000
280	C	367	ALA	0	-0.095	-0.039	18.688	-0.003	-0.003	0.000	0.000	0.000	0.000
281	C	368	ARG	1	0.794	0.861	15.841	-0.143	-0.143	0.000	0.000	0.000	0.000
282	C	369	ASP	-1	-0.905	-0.930	22.137	0.049	0.049	0.000	0.000	0.000	0.000
283	C	370	PHE	0	-0.058	-0.017	23.664	0.000	0.000	0.000	0.000	0.000	0.000

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