FMO DATABASE

FMODB ID: QVKRY

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	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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3742925.245347
FMO2-HF: Nuclear repulsion	3633706.598464
FMO2-HF: Total energy	-109218.646882
FMO2-MP2: Total energy	-109530.901853

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.
-1.068	0.689	7.021	-3.458	-5.321	-0.011

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 : -0.021 / q_NPA : -0.023

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	-0.024	-0.021	1.627	0.322	0.469	6.440	-2.877	-3.711	0.006
4	C	4	PHE	0	-0.057	-0.022	2.813	-1.789	-0.179	0.581	-0.581	-1.610	-0.017
5	C	5	GLY	0	0.084	0.048	5.523	-0.063	-0.063	0.000	0.000	0.000	0.000
6	C	6	LYS	1	0.916	0.946	6.648	0.420	0.420	0.000	0.000	0.000	0.000
7	C	7	LEU	0	-0.061	-0.032	8.891	0.003	0.003	0.000	0.000	0.000	0.000
8	C	8	PHE	0	-0.003	-0.003	12.038	-0.019	-0.019	0.000	0.000	0.000	0.000
9	C	9	ARG	1	0.849	0.932	7.345	-0.439	-0.439	0.000	0.000	0.000	0.000
10	C	10	VAL	0	0.024	0.008	7.525	-0.112	-0.112	0.000	0.000	0.000	0.000
11	C	11	THR	0	0.018	0.016	5.617	-0.060	-0.060	0.000	0.000	0.000	0.000
12	C	12	THR	0	-0.051	-0.016	6.815	0.092	0.092	0.000	0.000	0.000	0.000
13	C	13	TYR	0	0.014	0.005	8.158	-0.011	-0.011	0.000	0.000	0.000	0.000
14	C	14	GLY	0	0.053	-0.010	10.624	-0.019	-0.019	0.000	0.000	0.000	0.000
15	C	15	GLU	-1	-0.944	-0.952	12.325	0.182	0.182	0.000	0.000	0.000	0.000
16	C	16	SER	0	0.024	-0.006	14.720	-0.013	-0.013	0.000	0.000	0.000	0.000
17	C	17	HIS	0	-0.003	-0.002	16.905	-0.013	-0.013	0.000	0.000	0.000	0.000
18	C	18	CYS	0	-0.068	-0.033	17.349	0.009	0.009	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.919	0.966	19.794	-0.051	-0.051	0.000	0.000	0.000	0.000
20	C	20	SER	0	0.059	0.035	19.201	-0.004	-0.004	0.000	0.000	0.000	0.000
21	C	21	VAL	0	-0.028	0.003	14.550	0.010	0.010	0.000	0.000	0.000	0.000
22	C	22	GLY	0	0.012	0.004	14.176	0.009	0.009	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.050	-0.054	10.890	-0.080	-0.080	0.000	0.000	0.000	0.000
24	C	24	ILE	0	-0.003	0.023	10.507	0.037	0.037	0.000	0.000	0.000	0.000
25	C	25	VAL	0	0.000	-0.004	10.413	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.858	-0.939	11.058	0.209	0.209	0.000	0.000	0.000	0.000
27	C	27	GLY	0	0.024	0.020	12.448	0.025	0.025	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.050	-0.013	14.850	-0.020	-0.020	0.000	0.000	0.000	0.000
29	C	29	PRO	0	0.015	0.024	17.459	0.004	0.004	0.000	0.000	0.000	0.000
30	C	30	PRO	0	0.039	0.028	20.857	-0.006	-0.006	0.000	0.000	0.000	0.000
31	C	31	GLY	0	-0.006	-0.007	23.528	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	32	MET	0	-0.020	-0.014	20.826	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	33	SER	0	0.009	0.007	25.094	0.003	0.003	0.000	0.000	0.000	0.000
34	C	34	LEU	0	-0.024	0.001	20.171	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	THR	0	0.019	0.013	24.784	0.005	0.005	0.000	0.000	0.000	0.000
36	C	36	GLU	-1	-0.772	-0.907	23.659	-0.030	-0.030	0.000	0.000	0.000	0.000
37	C	37	ALA	0	-0.058	-0.027	24.937	-0.008	-0.008	0.000	0.000	0.000	0.000
38	C	38	ASP	-1	-0.768	-0.868	23.882	-0.041	-0.041	0.000	0.000	0.000	0.000
39	C	39	ILE	0	0.003	-0.003	19.715	-0.010	-0.010	0.000	0.000	0.000	0.000
40	C	40	GLN	0	-0.046	-0.022	22.457	-0.018	-0.018	0.000	0.000	0.000	0.000
41	C	41	PRO	0	0.071	0.036	24.676	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	42	GLN	0	0.076	0.030	20.776	0.008	0.008	0.000	0.000	0.000	0.000
43	C	43	LEU	0	-0.019	-0.009	18.977	-0.015	-0.015	0.000	0.000	0.000	0.000
44	C	44	THR	0	-0.033	-0.026	22.593	0.002	0.002	0.000	0.000	0.000	0.000
45	C	45	ARG	1	0.756	0.883	24.495	0.107	0.107	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.971	1.004	17.625	0.182	0.182	0.000	0.000	0.000	0.000
47	C	47	ARG	1	0.917	0.973	22.706	0.061	0.061	0.000	0.000	0.000	0.000
48	C	61	ASP	-1	-0.937	-0.968	22.350	-0.085	-0.085	0.000	0.000	0.000	0.000
49	C	62	ARG	1	0.893	0.929	24.083	0.020	0.020	0.000	0.000	0.000	0.000
50	C	63	VAL	0	0.049	0.022	20.566	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	64	GLU	-1	-0.967	-0.982	21.662	0.002	0.002	0.000	0.000	0.000	0.000
52	C	65	ILE	0	-0.023	-0.006	20.432	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	66	GLN	0	-0.042	-0.027	19.503	0.007	0.007	0.000	0.000	0.000	0.000
54	C	67	SER	0	-0.013	-0.024	18.025	0.007	0.007	0.000	0.000	0.000	0.000
55	C	68	GLY	0	0.042	0.007	19.670	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	69	THR	0	-0.016	-0.003	20.581	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	70	GLU	-1	-0.907	-0.946	23.966	0.021	0.021	0.000	0.000	0.000	0.000
58	C	71	PHE	0	-0.029	-0.020	27.613	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	72	GLY	0	0.004	0.010	27.830	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	73	LYS	1	0.930	0.962	26.596	0.001	0.001	0.000	0.000	0.000	0.000
61	C	74	THR	0	-0.015	-0.017	21.339	0.001	0.001	0.000	0.000	0.000	0.000
62	C	75	LEU	0	0.003	-0.014	22.490	0.001	0.001	0.000	0.000	0.000	0.000
63	C	76	GLY	0	-0.043	-0.009	20.193	0.002	0.002	0.000	0.000	0.000	0.000
64	C	77	THR	0	-0.009	-0.002	18.344	0.008	0.008	0.000	0.000	0.000	0.000
65	C	78	PRO	0	0.016	-0.007	14.338	-0.010	-0.010	0.000	0.000	0.000	0.000
66	C	79	ILE	0	0.016	0.038	15.362	-0.011	-0.011	0.000	0.000	0.000	0.000
67	C	80	ALA	0	-0.009	0.006	15.082	-0.013	-0.013	0.000	0.000	0.000	0.000
68	C	81	MET	0	-0.027	0.010	15.542	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	82	MET	0	0.015	0.011	16.255	-0.015	-0.015	0.000	0.000	0.000	0.000
70	C	83	ILE	0	0.005	-0.006	17.150	0.002	0.002	0.000	0.000	0.000	0.000
71	C	84	LYS	1	0.959	0.984	20.036	0.023	0.023	0.000	0.000	0.000	0.000
72	C	127	ARG	1	0.924	0.954	6.887	-0.603	-0.603	0.000	0.000	0.000	0.000
73	C	128	GLU	-1	-0.854	-0.932	11.173	-0.179	-0.179	0.000	0.000	0.000	0.000
74	C	129	THR	0	-0.034	-0.021	11.099	-0.119	-0.119	0.000	0.000	0.000	0.000
75	C	130	ILE	0	0.060	0.021	13.150	0.003	0.003	0.000	0.000	0.000	0.000
76	C	131	GLY	0	0.060	0.037	12.371	0.025	0.025	0.000	0.000	0.000	0.000
77	C	132	ARG	1	0.853	0.894	7.992	1.128	1.128	0.000	0.000	0.000	0.000
78	C	133	VAL	0	0.009	0.001	13.015	0.049	0.049	0.000	0.000	0.000	0.000
79	C	134	ALA	0	0.016	0.004	15.854	0.030	0.030	0.000	0.000	0.000	0.000
80	C	135	SER	0	-0.001	-0.006	12.575	0.026	0.026	0.000	0.000	0.000	0.000
81	C	136	GLY	0	0.022	0.005	14.536	0.029	0.029	0.000	0.000	0.000	0.000
82	C	137	ALA	0	0.026	0.023	15.933	0.024	0.024	0.000	0.000	0.000	0.000
83	C	138	ILE	0	-0.024	-0.012	16.176	0.017	0.017	0.000	0.000	0.000	0.000
84	C	139	ALA	0	-0.004	-0.003	15.400	0.017	0.017	0.000	0.000	0.000	0.000
85	C	140	GLU	-1	-0.861	-0.931	17.426	-0.104	-0.104	0.000	0.000	0.000	0.000
86	C	141	LYS	1	0.796	0.875	20.567	0.042	0.042	0.000	0.000	0.000	0.000
87	C	142	PHE	0	0.011	-0.018	19.280	0.009	0.009	0.000	0.000	0.000	0.000
88	C	143	LEU	0	0.025	0.007	18.810	0.005	0.005	0.000	0.000	0.000	0.000
89	C	144	ALA	0	-0.005	0.041	22.508	0.002	0.002	0.000	0.000	0.000	0.000
90	C	145	GLN	0	-0.083	-0.050	25.000	0.007	0.007	0.000	0.000	0.000	0.000
91	C	146	ASN	0	-0.080	-0.042	23.825	0.005	0.005	0.000	0.000	0.000	0.000
92	C	147	SER	0	-0.031	-0.052	24.818	0.000	0.000	0.000	0.000	0.000	0.000
93	C	148	ASN	0	-0.022	0.000	27.057	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	149	VAL	0	0.062	0.055	23.082	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	150	GLU	-1	-0.915	-0.952	26.155	-0.059	-0.059	0.000	0.000	0.000	0.000
96	C	151	ILE	0	-0.001	-0.004	19.941	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	152	VAL	0	-0.045	-0.020	23.913	0.000	0.000	0.000	0.000	0.000	0.000
98	C	153	ALA	0	0.007	0.011	22.153	-0.004	-0.004	0.000	0.000	0.000	0.000
99	C	154	PHE	0	-0.047	-0.043	24.293	0.007	0.007	0.000	0.000	0.000	0.000
100	C	155	VAL	0	0.026	0.024	25.849	-0.010	-0.010	0.000	0.000	0.000	0.000
101	C	156	THR	0	0.005	-0.027	27.096	0.008	0.008	0.000	0.000	0.000	0.000
102	C	157	GLN	0	-0.025	-0.031	27.574	0.002	0.002	0.000	0.000	0.000	0.000
103	C	158	ILE	0	-0.007	-0.004	27.182	-0.010	-0.010	0.000	0.000	0.000	0.000
104	C	159	GLY	0	0.025	0.014	28.524	0.007	0.007	0.000	0.000	0.000	0.000
105	C	160	GLU	-1	-0.975	-0.997	30.297	-0.059	-0.059	0.000	0.000	0.000	0.000
106	C	161	ILE	0	-0.048	-0.005	32.988	0.002	0.002	0.000	0.000	0.000	0.000
107	C	162	LYS	1	0.953	0.963	30.816	0.068	0.068	0.000	0.000	0.000	0.000
108	C	163	MET	0	-0.016	0.006	31.411	0.004	0.004	0.000	0.000	0.000	0.000
109	C	164	ASN	0	-0.008	-0.005	32.831	-0.006	-0.006	0.000	0.000	0.000	0.000
110	C	165	ARG	1	0.846	0.913	26.687	0.107	0.107	0.000	0.000	0.000	0.000
111	C	166	ASP	-1	-0.817	-0.908	31.335	-0.067	-0.067	0.000	0.000	0.000	0.000
112	C	167	SER	0	-0.077	-0.049	31.055	0.001	0.001	0.000	0.000	0.000	0.000
113	C	168	PHE	0	0.000	-0.020	32.879	0.003	0.003	0.000	0.000	0.000	0.000
114	C	169	ASP	-1	-0.835	-0.906	36.308	-0.049	-0.049	0.000	0.000	0.000	0.000
115	C	170	PRO	0	0.000	-0.015	36.987	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	171	GLU	-1	-0.939	-0.968	38.617	-0.046	-0.046	0.000	0.000	0.000	0.000
117	C	172	PHE	0	-0.012	-0.002	29.147	-0.003	-0.003	0.000	0.000	0.000	0.000
118	C	173	GLN	0	0.000	-0.026	32.294	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	174	HIS	0	0.038	0.030	34.605	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	175	LEU	0	-0.018	-0.001	31.900	0.000	0.000	0.000	0.000	0.000	0.000
121	C	176	LEU	0	-0.018	-0.003	28.441	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	177	ASN	0	0.034	0.016	31.025	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	178	THR	0	-0.037	-0.026	33.513	0.002	0.002	0.000	0.000	0.000	0.000
124	C	179	ILE	0	-0.119	-0.029	29.701	0.002	0.002	0.000	0.000	0.000	0.000
125	C	180	THR	0	0.082	0.054	30.430	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	181	ARG	1	0.899	0.926	22.650	0.105	0.105	0.000	0.000	0.000	0.000
127	C	182	GLU	-1	-0.922	-0.944	29.485	-0.049	-0.049	0.000	0.000	0.000	0.000
128	C	183	LYS	1	0.957	0.973	32.902	0.058	0.058	0.000	0.000	0.000	0.000
129	C	184	VAL	0	-0.038	-0.009	28.238	0.001	0.001	0.000	0.000	0.000	0.000
130	C	185	ASP	-1	-0.795	-0.916	29.262	-0.086	-0.086	0.000	0.000	0.000	0.000
131	C	186	SER	0	-0.071	-0.021	31.800	0.004	0.004	0.000	0.000	0.000	0.000
132	C	187	MET	0	-0.042	-0.011	33.761	0.003	0.003	0.000	0.000	0.000	0.000
133	C	188	GLY	0	0.020	0.018	34.063	0.001	0.001	0.000	0.000	0.000	0.000
134	C	189	PRO	0	-0.031	-0.046	30.160	-0.005	-0.005	0.000	0.000	0.000	0.000
135	C	190	ILE	0	-0.019	-0.002	29.173	-0.007	-0.007	0.000	0.000	0.000	0.000
136	C	191	ARG	1	0.786	0.898	24.798	0.101	0.101	0.000	0.000	0.000	0.000
137	C	192	CYS	0	0.013	0.012	29.473	-0.005	-0.005	0.000	0.000	0.000	0.000
138	C	193	PRO	0	-0.008	-0.005	31.081	0.004	0.004	0.000	0.000	0.000	0.000
139	C	194	ASP	-1	-0.738	-0.859	34.138	-0.053	-0.053	0.000	0.000	0.000	0.000
140	C	195	ALA	0	0.033	-0.008	36.547	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	196	SER	0	-0.088	-0.037	39.179	0.002	0.002	0.000	0.000	0.000	0.000
142	C	197	VAL	0	0.023	-0.010	35.150	0.000	0.000	0.000	0.000	0.000	0.000
143	C	198	ALA	0	0.015	0.012	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	199	GLY	0	0.047	0.012	35.289	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	200	LEU	0	0.008	-0.003	37.395	0.002	0.002	0.000	0.000	0.000	0.000
146	C	201	MET	0	-0.003	0.031	31.414	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	202	VAL	0	0.022	0.016	33.375	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	203	LYS	1	0.958	0.983	34.755	0.041	0.041	0.000	0.000	0.000	0.000
149	C	204	GLU	-1	-0.877	-0.936	32.623	-0.055	-0.055	0.000	0.000	0.000	0.000
150	C	205	ILE	0	-0.035	-0.044	29.191	0.000	0.000	0.000	0.000	0.000	0.000
151	C	206	GLU	-1	-0.931	-0.969	32.451	-0.046	-0.046	0.000	0.000	0.000	0.000
152	C	207	LYS	1	0.917	0.969	35.446	0.050	0.050	0.000	0.000	0.000	0.000
153	C	208	TYR	0	0.018	-0.005	31.429	0.002	0.002	0.000	0.000	0.000	0.000
154	C	209	ARG	1	0.944	0.986	30.031	0.056	0.056	0.000	0.000	0.000	0.000
155	C	210	GLY	0	-0.014	0.000	33.467	0.003	0.003	0.000	0.000	0.000	0.000
156	C	211	ASN	0	-0.109	-0.067	34.868	0.001	0.001	0.000	0.000	0.000	0.000
157	C	212	LYS	1	0.896	0.954	32.784	0.025	0.025	0.000	0.000	0.000	0.000
158	C	213	ASP	-1	-0.841	-0.896	29.829	-0.048	-0.048	0.000	0.000	0.000	0.000
159	C	214	SER	0	-0.117	-0.115	26.214	-0.006	-0.006	0.000	0.000	0.000	0.000
160	C	215	ILE	0	0.040	-0.008	27.255	0.001	0.001	0.000	0.000	0.000	0.000
161	C	216	GLY	0	0.011	0.014	24.155	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	217	GLY	0	-0.004	-0.025	23.688	0.012	0.012	0.000	0.000	0.000	0.000
163	C	218	VAL	0	-0.042	-0.004	23.365	-0.014	-0.014	0.000	0.000	0.000	0.000
164	C	219	VAL	0	-0.010	0.015	21.108	0.010	0.010	0.000	0.000	0.000	0.000
165	C	220	THR	0	-0.011	-0.005	23.090	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	221	CYS	0	-0.050	-0.012	20.258	0.006	0.006	0.000	0.000	0.000	0.000
167	C	222	VAL	0	0.030	0.011	23.384	0.001	0.001	0.000	0.000	0.000	0.000
168	C	223	VAL	0	-0.029	-0.029	21.278	-0.003	-0.003	0.000	0.000	0.000	0.000
169	C	224	ARG	1	0.821	0.898	24.688	0.069	0.069	0.000	0.000	0.000	0.000
170	C	225	ASN	0	-0.002	-0.014	27.183	0.000	0.000	0.000	0.000	0.000	0.000
171	C	226	LEU	0	-0.038	0.007	21.701	0.003	0.003	0.000	0.000	0.000	0.000
172	C	227	PRO	0	0.060	0.030	24.019	0.001	0.001	0.000	0.000	0.000	0.000
173	C	228	THR	0	0.029	0.013	24.858	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	229	GLY	0	-0.011	-0.002	24.214	0.005	0.005	0.000	0.000	0.000	0.000
175	C	230	LEU	0	-0.026	-0.013	19.743	0.002	0.002	0.000	0.000	0.000	0.000
176	C	231	GLY	0	0.025	0.004	17.690	-0.011	-0.011	0.000	0.000	0.000	0.000
177	C	232	GLU	-1	-0.848	-0.901	14.567	-0.016	-0.016	0.000	0.000	0.000	0.000
178	C	233	PRO	0	-0.001	-0.014	16.537	-0.013	-0.013	0.000	0.000	0.000	0.000
179	C	234	CYS	0	-0.038	0.001	17.472	0.002	0.002	0.000	0.000	0.000	0.000
180	C	235	PHE	0	-0.013	-0.034	13.113	-0.008	-0.008	0.000	0.000	0.000	0.000
181	C	236	ASP	-1	-0.898	-0.937	11.024	-0.123	-0.123	0.000	0.000	0.000	0.000
182	C	237	LYS	1	0.904	0.980	13.936	0.124	0.124	0.000	0.000	0.000	0.000
183	C	238	LEU	0	0.066	0.036	16.152	-0.014	-0.014	0.000	0.000	0.000	0.000
184	C	239	GLU	-1	-0.822	-0.940	16.392	-0.131	-0.131	0.000	0.000	0.000	0.000
185	C	240	ALA	0	-0.030	-0.015	14.648	-0.027	-0.027	0.000	0.000	0.000	0.000
186	C	241	MET	0	0.003	0.024	9.437	-0.067	-0.067	0.000	0.000	0.000	0.000
187	C	242	LEU	0	0.000	-0.011	12.061	-0.063	-0.063	0.000	0.000	0.000	0.000
188	C	243	ALA	0	-0.006	-0.001	13.982	-0.049	-0.049	0.000	0.000	0.000	0.000
189	C	244	HIS	0	-0.025	-0.011	5.593	0.086	0.086	0.000	0.000	0.000	0.000
190	C	245	ALA	0	0.024	0.008	9.601	-0.199	-0.199	0.000	0.000	0.000	0.000
191	C	246	MET	0	-0.027	0.006	10.775	-0.109	-0.109	0.000	0.000	0.000	0.000
192	C	247	LEU	0	0.003	0.012	11.789	-0.009	-0.009	0.000	0.000	0.000	0.000
193	C	248	SER	0	-0.057	0.012	7.254	-0.082	-0.082	0.000	0.000	0.000	0.000
194	C	249	ILE	0	-0.018	-0.016	9.103	-0.082	-0.082	0.000	0.000	0.000	0.000
195	C	250	PRO	0	0.002	0.006	11.112	0.058	0.058	0.000	0.000	0.000	0.000
196	C	251	ALA	0	-0.035	-0.025	12.892	0.039	0.039	0.000	0.000	0.000	0.000
197	C	252	SER	0	-0.003	0.003	13.387	0.047	0.047	0.000	0.000	0.000	0.000
198	C	253	LYS	1	0.886	0.932	15.037	0.177	0.177	0.000	0.000	0.000	0.000
199	C	254	GLY	0	0.042	0.009	17.105	0.021	0.021	0.000	0.000	0.000	0.000
200	C	255	PHE	0	0.027	0.005	16.848	-0.021	-0.021	0.000	0.000	0.000	0.000
201	C	256	GLU	-1	-0.848	-0.903	18.946	-0.110	-0.110	0.000	0.000	0.000	0.000
202	C	257	ILE	0	0.021	-0.010	20.859	-0.006	-0.006	0.000	0.000	0.000	0.000
203	C	258	GLY	0	0.051	0.022	23.217	0.006	0.006	0.000	0.000	0.000	0.000
204	C	259	SER	0	0.003	0.006	26.841	-0.004	-0.004	0.000	0.000	0.000	0.000
205	C	260	GLY	0	-0.043	-0.007	25.666	0.000	0.000	0.000	0.000	0.000	0.000
206	C	261	PHE	0	-0.012	-0.027	22.888	0.005	0.005	0.000	0.000	0.000	0.000
207	C	262	GLN	0	0.021	0.012	28.017	0.010	0.010	0.000	0.000	0.000	0.000
208	C	263	GLY	0	0.029	0.006	30.538	0.006	0.006	0.000	0.000	0.000	0.000
209	C	264	VAL	0	-0.014	0.001	29.517	0.003	0.003	0.000	0.000	0.000	0.000
210	C	265	SER	0	-0.110	-0.053	32.215	0.005	0.005	0.000	0.000	0.000	0.000
211	C	266	VAL	0	-0.006	0.018	35.104	0.005	0.005	0.000	0.000	0.000	0.000
212	C	267	PRO	0	0.003	-0.005	35.886	-0.002	-0.002	0.000	0.000	0.000	0.000
213	C	268	GLY	0	0.038	0.012	36.271	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	269	SER	0	0.013	-0.003	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	270	LYS	1	0.962	0.978	39.058	0.042	0.042	0.000	0.000	0.000	0.000
216	C	271	HIS	0	-0.029	0.014	32.049	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	272	ASN	0	0.006	-0.080	34.808	-0.003	-0.003	0.000	0.000	0.000	0.000
218	C	273	ASP	-1	-0.894	-0.926	37.172	-0.037	-0.037	0.000	0.000	0.000	0.000
219	C	274	PRO	0	0.010	-0.009	40.009	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	275	PHE	0	0.007	0.015	41.646	0.001	0.001	0.000	0.000	0.000	0.000
221	C	276	TYR	0	0.040	0.023	39.949	0.001	0.001	0.000	0.000	0.000	0.000
222	C	286	THR	0	-0.079	-0.071	41.050	0.001	0.001	0.000	0.000	0.000	0.000
223	C	287	LYN	0	-0.077	0.046	34.936	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	288	THR	0	-0.013	0.009	35.165	0.001	0.001	0.000	0.000	0.000	0.000
225	C	289	ASN	0	0.068	0.033	28.830	-0.004	-0.004	0.000	0.000	0.000	0.000
226	C	290	ASN	0	0.090	0.097	31.208	-0.006	-0.006	0.000	0.000	0.000	0.000
227	C	291	SER	0	-0.003	0.005	27.785	-0.005	-0.005	0.000	0.000	0.000	0.000
228	C	292	GLY	0	0.051	0.010	25.571	-0.008	-0.008	0.000	0.000	0.000	0.000
229	C	293	GLY	0	0.023	0.022	24.719	-0.007	-0.007	0.000	0.000	0.000	0.000
230	C	294	VAL	0	-0.035	-0.008	21.604	0.003	0.003	0.000	0.000	0.000	0.000
231	C	295	GLN	0	0.049	0.011	24.908	0.001	0.001	0.000	0.000	0.000	0.000
232	C	296	GLY	0	-0.036	-0.017	24.755	0.003	0.003	0.000	0.000	0.000	0.000
233	C	297	GLY	0	-0.015	-0.014	20.828	0.000	0.000	0.000	0.000	0.000	0.000
234	C	298	ILE	0	-0.002	-0.008	20.269	0.000	0.000	0.000	0.000	0.000	0.000
235	C	299	SER	0	-0.002	-0.018	22.243	0.000	0.000	0.000	0.000	0.000	0.000
236	C	300	ASN	0	0.032	0.003	24.060	0.003	0.003	0.000	0.000	0.000	0.000
237	C	301	GLY	0	-0.004	0.011	27.166	0.004	0.004	0.000	0.000	0.000	0.000
238	C	302	GLU	-1	-0.975	-0.981	28.947	-0.057	-0.057	0.000	0.000	0.000	0.000
239	C	303	ASN	0	-0.023	-0.025	27.832	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	304	ILE	0	0.007	0.022	21.490	-0.002	-0.002	0.000	0.000	0.000	0.000
241	C	305	TYR	0	-0.097	-0.088	24.337	-0.003	-0.003	0.000	0.000	0.000	0.000
242	C	306	PHE	0	0.023	0.003	18.771	-0.003	-0.003	0.000	0.000	0.000	0.000
243	C	307	SER	0	-0.009	0.001	22.232	0.006	0.006	0.000	0.000	0.000	0.000
244	C	308	VAL	0	-0.005	-0.004	17.172	-0.011	-0.011	0.000	0.000	0.000	0.000
245	C	309	PRO	0	-0.012	0.012	19.508	0.011	0.011	0.000	0.000	0.000	0.000
246	C	310	PHE	0	0.024	-0.007	16.204	-0.028	-0.028	0.000	0.000	0.000	0.000
247	C	311	LYS	1	0.918	0.949	16.967	0.176	0.176	0.000	0.000	0.000	0.000
248	C	312	SER	0	0.055	0.023	20.383	-0.015	-0.015	0.000	0.000	0.000	0.000
249	C	313	VAL	0	-0.063	-0.002	19.026	0.010	0.010	0.000	0.000	0.000	0.000
250	C	337	ARG	1	0.954	0.967	21.319	0.046	0.046	0.000	0.000	0.000	0.000
251	C	338	HIS	0	0.078	0.060	22.964	-0.010	-0.010	0.000	0.000	0.000	0.000
252	C	339	ASP	-1	-0.846	-0.922	22.030	-0.131	-0.131	0.000	0.000	0.000	0.000
253	C	340	PRO	0	-0.044	-0.019	25.165	0.007	0.007	0.000	0.000	0.000	0.000
254	C	341	ALA	0	-0.025	0.006	26.243	-0.004	-0.004	0.000	0.000	0.000	0.000
255	C	342	VAL	0	0.031	0.007	19.922	-0.006	-0.006	0.000	0.000	0.000	0.000
256	C	343	THR	0	-0.004	0.004	21.676	-0.018	-0.018	0.000	0.000	0.000	0.000
257	C	344	PRO	0	0.039	0.016	22.883	-0.010	-0.010	0.000	0.000	0.000	0.000
258	C	345	ARG	1	0.920	0.968	21.655	0.122	0.122	0.000	0.000	0.000	0.000
259	C	346	ALA	0	0.043	0.037	18.846	-0.014	-0.014	0.000	0.000	0.000	0.000
260	C	347	ILE	0	-0.029	0.011	19.295	-0.020	-0.020	0.000	0.000	0.000	0.000
261	C	348	PRO	0	0.053	0.022	20.329	-0.009	-0.009	0.000	0.000	0.000	0.000
262	C	349	ILE	0	-0.030	-0.017	14.528	-0.015	-0.015	0.000	0.000	0.000	0.000
263	C	350	VAL	0	0.022	-0.009	15.756	-0.040	-0.040	0.000	0.000	0.000	0.000
264	C	351	GLU	-1	-0.754	-0.870	17.403	-0.131	-0.131	0.000	0.000	0.000	0.000
265	C	352	ALA	0	-0.016	0.001	15.420	0.010	0.010	0.000	0.000	0.000	0.000
266	C	353	MET	0	-0.003	0.010	10.561	-0.062	-0.062	0.000	0.000	0.000	0.000
267	C	354	THR	0	0.034	-0.014	13.793	0.027	0.027	0.000	0.000	0.000	0.000
268	C	355	ALA	0	0.030	0.015	16.487	0.028	0.028	0.000	0.000	0.000	0.000
269	C	356	LEU	0	-0.046	-0.014	10.773	0.021	0.021	0.000	0.000	0.000	0.000
270	C	357	VAL	0	-0.008	-0.013	12.156	0.050	0.050	0.000	0.000	0.000	0.000
271	C	358	LEU	0	0.000	0.003	13.865	0.037	0.037	0.000	0.000	0.000	0.000
272	C	359	ALA	0	0.010	0.001	15.747	0.017	0.017	0.000	0.000	0.000	0.000
273	C	360	ASP	-1	-0.758	-0.876	10.672	0.279	0.279	0.000	0.000	0.000	0.000
274	C	361	ALA	0	0.004	-0.002	14.038	0.013	0.013	0.000	0.000	0.000	0.000
275	C	362	LEU	0	-0.012	0.014	16.162	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	363	LEU	0	-0.039	-0.019	15.129	0.002	0.002	0.000	0.000	0.000	0.000
277	C	364	ILE	0	-0.030	-0.030	12.433	0.001	0.001	0.000	0.000	0.000	0.000
278	C	365	GLN	0	0.006	0.020	16.797	-0.003	-0.003	0.000	0.000	0.000	0.000
279	C	366	LYS	1	1.022	1.003	20.232	-0.006	-0.006	0.000	0.000	0.000	0.000
280	C	367	ALA	0	-0.108	-0.050	18.555	-0.001	-0.001	0.000	0.000	0.000	0.000
281	C	368	ARG	1	0.818	0.879	15.675	0.011	0.011	0.000	0.000	0.000	0.000
282	C	369	ASP	-1	-0.908	-0.935	21.983	-0.020	-0.020	0.000	0.000	0.000	0.000
283	C	370	PHE	0	-0.076	-0.022	23.264	0.003	0.003	0.000	0.000	0.000	0.000

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