FMO DATABASE

FMODB ID: 4JQ2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3748283.468449
FMO2-HF: Nuclear repulsion	3639060.203663
FMO2-HF: Total energy	-109223.264786
FMO2-MP2: Total energy	-109535.42426

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.
-2.013	3.104	3.193	-3.522	-4.787	0.001

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 : 0.047 / q_NPA : 0.024

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	0.016	-0.001	2.252	-3.576	0.725	3.089	-3.264	-4.126	0.004
4	C	4	PHE	0	-0.019	0.005	3.533	-0.129	0.661	0.105	-0.256	-0.639	-0.003
5	C	5	GLY	0	0.061	0.043	6.430	-0.018	0.008	-0.001	-0.002	-0.022	0.000
6	C	6	LYS	1	0.844	0.902	7.281	0.290	0.290	0.000	0.000	0.000	0.000
7	C	7	LEU	0	-0.064	-0.039	9.615	0.076	0.076	0.000	0.000	0.000	0.000
8	C	8	PHE	0	0.026	0.004	12.599	0.000	0.000	0.000	0.000	0.000	0.000
9	C	9	ARG	1	0.794	0.894	8.201	-0.671	-0.671	0.000	0.000	0.000	0.000
10	C	10	VAL	0	0.011	-0.002	8.336	-0.176	-0.176	0.000	0.000	0.000	0.000
11	C	11	THR	0	-0.017	-0.012	5.264	0.145	0.145	0.000	0.000	0.000	0.000
12	C	12	THR	0	-0.062	-0.039	6.498	0.010	0.010	0.000	0.000	0.000	0.000
13	C	13	TYR	0	0.011	0.001	7.922	-0.165	-0.165	0.000	0.000	0.000	0.000
14	C	14	GLY	0	0.048	-0.006	10.529	0.073	0.073	0.000	0.000	0.000	0.000
15	C	15	GLU	-1	-0.823	-0.865	11.414	-0.623	-0.623	0.000	0.000	0.000	0.000
16	C	16	SER	0	-0.029	-0.015	13.891	0.019	0.019	0.000	0.000	0.000	0.000
17	C	17	HIS	0	0.043	0.017	15.850	0.009	0.009	0.000	0.000	0.000	0.000
18	C	18	CYS	0	-0.047	-0.013	17.185	0.034	0.034	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.968	0.961	19.225	0.073	0.073	0.000	0.000	0.000	0.000
20	C	20	SER	0	-0.001	0.001	18.945	0.009	0.009	0.000	0.000	0.000	0.000
21	C	21	VAL	0	-0.034	-0.002	14.766	-0.031	-0.031	0.000	0.000	0.000	0.000
22	C	22	GLY	0	0.019	0.005	13.737	0.069	0.069	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.099	-0.048	11.076	-0.134	-0.134	0.000	0.000	0.000	0.000
24	C	24	ILE	0	0.021	0.022	10.644	0.059	0.059	0.000	0.000	0.000	0.000
25	C	25	VAL	0	0.016	0.011	10.552	0.023	0.023	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.806	-0.901	11.500	0.448	0.448	0.000	0.000	0.000	0.000
27	C	27	GLY	0	0.020	0.019	13.262	0.019	0.019	0.000	0.000	0.000	0.000
28	C	28	VAL	0	-0.036	-0.007	15.249	-0.035	-0.035	0.000	0.000	0.000	0.000
29	C	29	PRO	0	0.032	0.023	17.757	0.006	0.006	0.000	0.000	0.000	0.000
30	C	30	PRO	0	0.041	0.026	21.116	-0.012	-0.012	0.000	0.000	0.000	0.000
31	C	31	GLY	0	-0.004	0.005	24.009	-0.004	-0.004	0.000	0.000	0.000	0.000
32	C	32	MET	0	-0.016	0.009	21.178	-0.009	-0.009	0.000	0.000	0.000	0.000
33	C	33	SER	0	0.011	0.002	25.562	0.003	0.003	0.000	0.000	0.000	0.000
34	C	34	LEU	0	-0.037	-0.008	20.512	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	35	THR	0	0.006	0.007	25.164	0.004	0.004	0.000	0.000	0.000	0.000
36	C	36	GLU	-1	-0.763	-0.897	23.557	-0.073	-0.073	0.000	0.000	0.000	0.000
37	C	37	ALA	0	-0.038	-0.015	24.924	-0.014	-0.014	0.000	0.000	0.000	0.000
38	C	38	ASP	-1	-0.782	-0.873	24.154	-0.058	-0.058	0.000	0.000	0.000	0.000
39	C	39	ILE	0	-0.019	-0.009	20.153	-0.013	-0.013	0.000	0.000	0.000	0.000
40	C	40	GLN	0	-0.037	-0.023	22.689	-0.028	-0.028	0.000	0.000	0.000	0.000
41	C	41	PRO	0	0.041	0.024	24.837	-0.011	-0.011	0.000	0.000	0.000	0.000
42	C	42	GLN	0	0.069	0.020	21.549	-0.008	-0.008	0.000	0.000	0.000	0.000
43	C	43	LEU	0	-0.037	-0.011	18.883	-0.025	-0.025	0.000	0.000	0.000	0.000
44	C	44	THR	0	-0.021	-0.019	22.547	-0.005	-0.005	0.000	0.000	0.000	0.000
45	C	45	ARG	1	0.738	0.839	24.503	0.160	0.160	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.838	0.900	18.036	0.331	0.331	0.000	0.000	0.000	0.000
47	C	47	ARG	1	0.898	0.961	22.991	0.150	0.150	0.000	0.000	0.000	0.000
48	C	61	ASP	-1	-0.838	-0.918	21.927	-0.229	-0.229	0.000	0.000	0.000	0.000
49	C	62	ARG	1	0.950	0.966	23.925	0.097	0.097	0.000	0.000	0.000	0.000
50	C	63	VAL	0	0.007	0.000	20.351	-0.015	-0.015	0.000	0.000	0.000	0.000
51	C	64	GLU	-1	-0.843	-0.888	21.485	-0.063	-0.063	0.000	0.000	0.000	0.000
52	C	65	ILE	0	0.001	-0.002	20.204	-0.017	-0.017	0.000	0.000	0.000	0.000
53	C	66	GLN	0	-0.057	-0.056	19.180	0.005	0.005	0.000	0.000	0.000	0.000
54	C	67	SER	0	-0.008	-0.025	17.962	0.008	0.008	0.000	0.000	0.000	0.000
55	C	68	GLY	0	0.042	0.019	19.544	-0.009	-0.009	0.000	0.000	0.000	0.000
56	C	69	THR	0	-0.035	-0.021	20.515	0.002	0.002	0.000	0.000	0.000	0.000
57	C	70	GLU	-1	-0.876	-0.937	23.842	0.029	0.029	0.000	0.000	0.000	0.000
58	C	71	PHE	0	-0.044	-0.021	27.536	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	72	GLY	0	0.023	0.029	28.242	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	73	LYS	1	0.847	0.901	26.739	-0.010	-0.010	0.000	0.000	0.000	0.000
61	C	74	THR	0	-0.007	-0.022	21.454	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	75	LEU	0	0.028	0.008	22.460	0.002	0.002	0.000	0.000	0.000	0.000
63	C	76	GLY	0	-0.041	-0.003	20.790	0.005	0.005	0.000	0.000	0.000	0.000
64	C	77	THR	0	-0.012	-0.007	18.448	0.020	0.020	0.000	0.000	0.000	0.000
65	C	78	PRO	0	0.007	-0.008	14.139	-0.028	-0.028	0.000	0.000	0.000	0.000
66	C	79	ILE	0	0.012	0.032	15.574	-0.026	-0.026	0.000	0.000	0.000	0.000
67	C	80	ALA	0	0.001	0.010	15.008	-0.023	-0.023	0.000	0.000	0.000	0.000
68	C	81	MET	0	-0.022	-0.006	15.378	-0.007	-0.007	0.000	0.000	0.000	0.000
69	C	82	MET	0	-0.038	0.018	15.857	-0.043	-0.043	0.000	0.000	0.000	0.000
70	C	83	ILE	0	-0.004	-0.017	16.685	0.016	0.016	0.000	0.000	0.000	0.000
71	C	84	LYS	1	0.871	0.923	19.616	0.079	0.079	0.000	0.000	0.000	0.000
72	C	127	ARG	1	0.824	0.865	7.716	0.711	0.711	0.000	0.000	0.000	0.000
73	C	128	GLU	-1	-0.789	-0.856	11.366	-0.350	-0.350	0.000	0.000	0.000	0.000
74	C	129	THR	0	-0.057	-0.048	11.388	-0.168	-0.168	0.000	0.000	0.000	0.000
75	C	130	ILE	0	0.038	0.010	13.501	0.002	0.002	0.000	0.000	0.000	0.000
76	C	131	GLY	0	0.025	0.030	12.389	0.058	0.058	0.000	0.000	0.000	0.000
77	C	132	ARG	1	0.865	0.906	8.544	1.398	1.398	0.000	0.000	0.000	0.000
78	C	133	VAL	0	0.003	0.001	12.979	0.079	0.079	0.000	0.000	0.000	0.000
79	C	134	ALA	0	0.010	0.001	16.106	0.049	0.049	0.000	0.000	0.000	0.000
80	C	135	SER	0	0.043	-0.009	12.780	0.040	0.040	0.000	0.000	0.000	0.000
81	C	136	GLY	0	0.008	0.009	14.992	0.049	0.049	0.000	0.000	0.000	0.000
82	C	137	ALA	0	0.000	0.007	16.504	0.032	0.032	0.000	0.000	0.000	0.000
83	C	138	ILE	0	0.002	0.004	16.873	0.024	0.024	0.000	0.000	0.000	0.000
84	C	139	ALA	0	0.005	0.002	16.015	0.025	0.025	0.000	0.000	0.000	0.000
85	C	140	GLU	-1	-0.790	-0.862	18.147	-0.126	-0.126	0.000	0.000	0.000	0.000
86	C	141	LYS	1	0.800	0.881	21.298	0.055	0.055	0.000	0.000	0.000	0.000
87	C	142	PHE	0	0.023	0.000	19.194	0.012	0.012	0.000	0.000	0.000	0.000
88	C	143	LEU	0	0.030	0.017	19.539	0.008	0.008	0.000	0.000	0.000	0.000
89	C	144	ALA	0	0.016	0.021	23.086	0.006	0.006	0.000	0.000	0.000	0.000
90	C	145	GLN	0	-0.091	-0.059	25.770	0.006	0.006	0.000	0.000	0.000	0.000
91	C	146	ASN	0	-0.088	-0.053	24.111	0.013	0.013	0.000	0.000	0.000	0.000
92	C	147	SER	0	-0.053	-0.038	25.103	0.003	0.003	0.000	0.000	0.000	0.000
93	C	148	ASN	0	-0.037	-0.005	27.208	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	149	VAL	0	0.034	0.032	23.392	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	150	GLU	-1	-0.849	-0.885	26.476	-0.070	-0.070	0.000	0.000	0.000	0.000
96	C	151	ILE	0	-0.006	-0.011	20.290	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	152	VAL	0	-0.025	-0.005	24.279	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	153	ALA	0	-0.014	-0.007	22.483	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	154	PHE	0	-0.008	-0.018	24.551	0.004	0.004	0.000	0.000	0.000	0.000
100	C	155	VAL	0	-0.011	-0.007	25.811	-0.012	-0.012	0.000	0.000	0.000	0.000
101	C	156	THR	0	0.021	-0.020	27.186	0.010	0.010	0.000	0.000	0.000	0.000
102	C	157	GLN	0	-0.039	-0.022	27.500	0.008	0.008	0.000	0.000	0.000	0.000
103	C	158	ILE	0	0.007	-0.005	27.166	-0.017	-0.017	0.000	0.000	0.000	0.000
104	C	159	GLY	0	0.037	0.001	28.687	0.010	0.010	0.000	0.000	0.000	0.000
105	C	160	GLU	-1	-0.868	-0.929	30.425	-0.089	-0.089	0.000	0.000	0.000	0.000
106	C	161	ILE	0	-0.065	-0.004	33.079	0.006	0.006	0.000	0.000	0.000	0.000
107	C	162	LYS	1	0.842	0.892	31.310	0.085	0.085	0.000	0.000	0.000	0.000
108	C	163	MET	0	0.004	0.014	31.648	0.005	0.005	0.000	0.000	0.000	0.000
109	C	164	ASN	0	-0.024	-0.020	32.952	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	165	ARG	1	0.867	0.902	26.302	0.124	0.124	0.000	0.000	0.000	0.000
111	C	166	ASP	-1	-0.798	-0.888	31.094	-0.069	-0.069	0.000	0.000	0.000	0.000
112	C	167	SER	0	-0.004	0.003	31.405	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	168	PHE	0	-0.018	-0.011	33.280	0.004	0.004	0.000	0.000	0.000	0.000
114	C	169	ASP	-1	-0.787	-0.876	36.564	-0.059	-0.059	0.000	0.000	0.000	0.000
115	C	170	PRO	0	-0.002	-0.004	37.162	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	171	GLU	-1	-0.944	-0.972	38.911	-0.055	-0.055	0.000	0.000	0.000	0.000
117	C	172	PHE	0	0.012	0.002	29.318	-0.005	-0.005	0.000	0.000	0.000	0.000
118	C	173	GLN	0	-0.023	-0.026	32.696	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	174	HIS	0	0.022	0.025	34.995	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	175	LEU	0	-0.009	-0.001	32.493	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	176	LEU	0	-0.018	-0.009	28.881	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	177	ASN	0	-0.002	-0.011	31.493	0.000	0.000	0.000	0.000	0.000	0.000
123	C	178	THR	0	-0.023	-0.002	33.928	0.002	0.002	0.000	0.000	0.000	0.000
124	C	179	ILE	0	-0.070	0.006	29.949	0.001	0.001	0.000	0.000	0.000	0.000
125	C	180	THR	0	0.048	0.000	30.949	0.000	0.000	0.000	0.000	0.000	0.000
126	C	181	ARG	1	0.789	0.825	23.216	0.135	0.135	0.000	0.000	0.000	0.000
127	C	182	GLU	-1	-0.829	-0.891	30.180	-0.081	-0.081	0.000	0.000	0.000	0.000
128	C	183	LYS	1	0.852	0.917	33.722	0.070	0.070	0.000	0.000	0.000	0.000
129	C	184	VAL	0	-0.003	0.005	27.983	0.000	0.000	0.000	0.000	0.000	0.000
130	C	185	ASP	-1	-0.779	-0.878	29.083	-0.142	-0.142	0.000	0.000	0.000	0.000
131	C	186	SER	0	-0.058	-0.019	31.800	0.003	0.003	0.000	0.000	0.000	0.000
132	C	187	MET	0	-0.037	-0.006	33.484	0.006	0.006	0.000	0.000	0.000	0.000
133	C	188	GLY	0	0.026	0.021	34.115	0.000	0.000	0.000	0.000	0.000	0.000
134	C	189	PRO	0	-0.033	-0.047	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	190	ILE	0	-0.023	0.000	29.216	-0.012	-0.012	0.000	0.000	0.000	0.000
136	C	191	ARG	1	0.745	0.859	25.026	0.166	0.166	0.000	0.000	0.000	0.000
137	C	192	CYS	0	0.027	0.014	29.375	-0.003	-0.003	0.000	0.000	0.000	0.000
138	C	193	PRO	0	-0.016	-0.001	30.993	0.006	0.006	0.000	0.000	0.000	0.000
139	C	194	ASP	-1	-0.751	-0.858	33.954	-0.072	-0.072	0.000	0.000	0.000	0.000
140	C	195	ALA	0	0.020	0.000	36.471	-0.002	-0.002	0.000	0.000	0.000	0.000
141	C	196	SER	0	-0.087	-0.050	39.206	0.002	0.002	0.000	0.000	0.000	0.000
142	C	197	VAL	0	0.012	-0.006	34.740	0.000	0.000	0.000	0.000	0.000	0.000
143	C	198	ALA	0	0.033	0.015	34.605	-0.004	-0.004	0.000	0.000	0.000	0.000
144	C	199	GLY	0	0.036	0.006	35.507	-0.004	-0.004	0.000	0.000	0.000	0.000
145	C	200	LEU	0	-0.016	-0.012	37.498	0.000	0.000	0.000	0.000	0.000	0.000
146	C	201	MET	0	0.000	0.027	31.615	-0.005	-0.005	0.000	0.000	0.000	0.000
147	C	202	VAL	0	0.021	0.014	33.167	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	203	LYS	1	0.954	0.979	34.845	0.068	0.068	0.000	0.000	0.000	0.000
149	C	204	GLU	-1	-0.768	-0.861	32.570	-0.095	-0.095	0.000	0.000	0.000	0.000
150	C	205	ILE	0	0.001	-0.011	28.436	-0.003	-0.003	0.000	0.000	0.000	0.000
151	C	206	GLU	-1	-0.837	-0.925	32.360	-0.109	-0.109	0.000	0.000	0.000	0.000
152	C	207	LYS	1	0.764	0.896	34.993	0.094	0.094	0.000	0.000	0.000	0.000
153	C	208	TYR	0	0.017	-0.007	31.566	0.004	0.004	0.000	0.000	0.000	0.000
154	C	209	ARG	1	0.857	0.913	29.204	0.130	0.130	0.000	0.000	0.000	0.000
155	C	210	GLY	0	0.006	0.011	33.384	0.002	0.002	0.000	0.000	0.000	0.000
156	C	211	ASN	0	-0.088	-0.057	34.898	0.003	0.003	0.000	0.000	0.000	0.000
157	C	212	LYS	1	0.849	0.936	32.863	0.084	0.084	0.000	0.000	0.000	0.000
158	C	213	ASP	-1	-0.853	-0.929	30.205	-0.116	-0.116	0.000	0.000	0.000	0.000
159	C	214	SER	0	-0.111	-0.091	26.323	-0.009	-0.009	0.000	0.000	0.000	0.000
160	C	215	ILE	0	-0.012	0.007	27.456	0.005	0.005	0.000	0.000	0.000	0.000
161	C	216	GLY	0	0.041	0.027	24.230	-0.012	-0.012	0.000	0.000	0.000	0.000
162	C	217	GLY	0	-0.002	-0.022	23.876	0.017	0.017	0.000	0.000	0.000	0.000
163	C	218	VAL	0	-0.053	-0.014	23.401	-0.017	-0.017	0.000	0.000	0.000	0.000
164	C	219	VAL	0	0.027	0.022	21.182	0.010	0.010	0.000	0.000	0.000	0.000
165	C	220	THR	0	0.008	0.017	23.207	0.000	0.000	0.000	0.000	0.000	0.000
166	C	221	CYS	0	-0.066	-0.022	20.550	0.000	0.000	0.000	0.000	0.000	0.000
167	C	222	VAL	0	0.030	0.014	23.742	0.007	0.007	0.000	0.000	0.000	0.000
168	C	223	VAL	0	-0.016	-0.015	21.929	-0.007	-0.007	0.000	0.000	0.000	0.000
169	C	224	ARG	1	0.816	0.889	25.361	0.080	0.080	0.000	0.000	0.000	0.000
170	C	225	ASN	0	-0.026	-0.043	27.708	0.000	0.000	0.000	0.000	0.000	0.000
171	C	226	LEU	0	-0.019	0.009	22.595	0.004	0.004	0.000	0.000	0.000	0.000
172	C	227	PRO	0	0.044	0.025	24.910	0.002	0.002	0.000	0.000	0.000	0.000
173	C	228	THR	0	0.014	0.014	25.755	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	229	GLY	0	-0.016	-0.012	24.424	0.006	0.006	0.000	0.000	0.000	0.000
175	C	230	LEU	0	-0.021	0.000	20.300	0.009	0.009	0.000	0.000	0.000	0.000
176	C	231	GLY	0	0.027	-0.004	17.745	-0.018	-0.018	0.000	0.000	0.000	0.000
177	C	232	GLU	-1	-0.799	-0.859	14.669	0.087	0.087	0.000	0.000	0.000	0.000
178	C	233	PRO	0	-0.010	-0.002	17.000	-0.011	-0.011	0.000	0.000	0.000	0.000
179	C	234	CYS	0	-0.056	-0.038	17.640	0.007	0.007	0.000	0.000	0.000	0.000
180	C	235	PHE	0	-0.010	-0.004	13.669	-0.007	-0.007	0.000	0.000	0.000	0.000
181	C	236	ASP	-1	-0.832	-0.907	10.904	-0.008	-0.008	0.000	0.000	0.000	0.000
182	C	237	LYS	1	0.860	0.946	13.842	0.059	0.059	0.000	0.000	0.000	0.000
183	C	238	LEU	0	0.028	0.014	16.386	-0.021	-0.021	0.000	0.000	0.000	0.000
184	C	239	GLU	-1	-0.803	-0.928	17.037	-0.101	-0.101	0.000	0.000	0.000	0.000
185	C	240	ALA	0	-0.016	-0.004	14.786	-0.029	-0.029	0.000	0.000	0.000	0.000
186	C	241	MET	0	-0.008	0.001	9.770	-0.066	-0.066	0.000	0.000	0.000	0.000
187	C	242	LEU	0	-0.002	-0.002	12.583	-0.071	-0.071	0.000	0.000	0.000	0.000
188	C	243	ALA	0	0.010	0.011	14.468	-0.061	-0.061	0.000	0.000	0.000	0.000
189	C	244	HIS	0	-0.008	-0.010	6.000	0.030	0.030	0.000	0.000	0.000	0.000
190	C	245	ALA	0	0.029	0.015	9.964	-0.185	-0.185	0.000	0.000	0.000	0.000
191	C	246	MET	0	-0.038	0.005	11.131	-0.140	-0.140	0.000	0.000	0.000	0.000
192	C	247	LEU	0	0.001	0.002	11.563	-0.036	-0.036	0.000	0.000	0.000	0.000
193	C	248	SER	0	-0.030	-0.002	7.127	-0.141	-0.141	0.000	0.000	0.000	0.000
194	C	249	ILE	0	-0.027	-0.002	8.929	-0.214	-0.214	0.000	0.000	0.000	0.000
195	C	250	PRO	0	0.001	-0.005	11.153	0.080	0.080	0.000	0.000	0.000	0.000
196	C	251	ALA	0	-0.016	-0.013	13.163	0.063	0.063	0.000	0.000	0.000	0.000
197	C	252	SER	0	0.036	0.038	13.172	0.077	0.077	0.000	0.000	0.000	0.000
198	C	253	LYS	1	0.812	0.877	14.887	0.335	0.335	0.000	0.000	0.000	0.000
199	C	254	GLY	0	0.044	0.023	17.239	0.029	0.029	0.000	0.000	0.000	0.000
200	C	255	PHE	0	0.025	0.005	16.775	-0.033	-0.033	0.000	0.000	0.000	0.000
201	C	256	GLU	-1	-0.809	-0.875	18.813	-0.111	-0.111	0.000	0.000	0.000	0.000
202	C	257	ILE	0	0.014	-0.008	21.106	-0.012	-0.012	0.000	0.000	0.000	0.000
203	C	258	GLY	0	0.071	0.046	23.856	0.008	0.008	0.000	0.000	0.000	0.000
204	C	259	SER	0	-0.024	-0.021	27.498	-0.006	-0.006	0.000	0.000	0.000	0.000
205	C	260	GLY	0	-0.016	0.001	25.951	-0.002	-0.002	0.000	0.000	0.000	0.000
206	C	261	PHE	0	-0.032	-0.039	22.184	0.008	0.008	0.000	0.000	0.000	0.000
207	C	262	GLN	0	-0.043	-0.021	27.670	0.008	0.008	0.000	0.000	0.000	0.000
208	C	263	GLY	0	0.069	0.040	30.372	0.007	0.007	0.000	0.000	0.000	0.000
209	C	264	VAL	0	-0.050	-0.022	28.901	0.006	0.006	0.000	0.000	0.000	0.000
210	C	265	SER	0	-0.093	-0.041	31.951	0.006	0.006	0.000	0.000	0.000	0.000
211	C	266	VAL	0	-0.007	0.001	35.019	0.004	0.004	0.000	0.000	0.000	0.000
212	C	267	PRO	0	0.003	-0.012	36.168	0.000	0.000	0.000	0.000	0.000	0.000
213	C	268	GLY	0	0.046	0.026	36.351	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	269	SER	0	-0.001	0.010	37.382	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	270	LYS	1	0.940	0.978	39.380	0.038	0.038	0.000	0.000	0.000	0.000
216	C	271	HIS	0	-0.041	0.002	32.554	-0.006	-0.006	0.000	0.000	0.000	0.000
217	C	272	ASN	0	-0.065	-0.050	34.806	-0.002	-0.002	0.000	0.000	0.000	0.000
218	C	273	ASP	-1	-0.842	-0.918	37.507	-0.028	-0.028	0.000	0.000	0.000	0.000
219	C	274	PRO	0	-0.025	-0.023	40.770	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	275	PHE	0	0.014	0.010	42.275	0.000	0.000	0.000	0.000	0.000	0.000
221	C	276	TYR	0	0.044	0.032	39.118	0.001	0.001	0.000	0.000	0.000	0.000
222	C	286	THR	0	-0.044	-0.036	41.985	0.001	0.001	0.000	0.000	0.000	0.000
223	C	287	LYN	0	-0.070	-0.033	35.616	-0.002	-0.002	0.000	0.000	0.000	0.000
224	C	288	THR	0	-0.020	-0.002	35.682	0.001	0.001	0.000	0.000	0.000	0.000
225	C	289	ASN	0	0.010	-0.003	29.339	-0.004	-0.004	0.000	0.000	0.000	0.000
226	C	290	ASN	0	0.061	0.025	31.705	-0.009	-0.009	0.000	0.000	0.000	0.000
227	C	291	SER	0	-0.029	-0.023	28.618	-0.007	-0.007	0.000	0.000	0.000	0.000
228	C	292	GLY	0	0.050	0.016	26.012	-0.006	-0.006	0.000	0.000	0.000	0.000
229	C	293	GLY	0	-0.010	0.001	25.141	-0.007	-0.007	0.000	0.000	0.000	0.000
230	C	294	VAL	0	-0.025	-0.014	21.997	0.004	0.004	0.000	0.000	0.000	0.000
231	C	295	GLN	0	0.063	0.024	25.422	0.001	0.001	0.000	0.000	0.000	0.000
232	C	296	GLY	0	0.032	0.025	25.094	0.005	0.005	0.000	0.000	0.000	0.000
233	C	297	GLY	0	-0.064	-0.041	20.966	0.000	0.000	0.000	0.000	0.000	0.000
234	C	298	ILE	0	-0.008	0.006	20.168	0.001	0.001	0.000	0.000	0.000	0.000
235	C	299	SER	0	0.031	-0.003	22.514	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	300	ASN	0	-0.045	-0.059	24.559	0.005	0.005	0.000	0.000	0.000	0.000
237	C	301	GLY	0	0.016	0.017	27.993	0.004	0.004	0.000	0.000	0.000	0.000
238	C	302	GLU	-1	-0.838	-0.864	29.812	-0.050	-0.050	0.000	0.000	0.000	0.000
239	C	303	ASN	0	-0.010	-0.019	28.359	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	304	ILE	0	-0.024	0.006	21.943	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	305	TYR	0	-0.055	-0.047	24.779	-0.007	-0.007	0.000	0.000	0.000	0.000
242	C	306	PHE	0	0.021	-0.003	18.809	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	307	SER	0	-0.003	-0.011	22.309	0.006	0.006	0.000	0.000	0.000	0.000
244	C	308	VAL	0	-0.007	-0.004	17.035	-0.011	-0.011	0.000	0.000	0.000	0.000
245	C	309	PRO	0	0.011	0.026	19.540	0.005	0.005	0.000	0.000	0.000	0.000
246	C	310	PHE	0	-0.009	-0.019	16.305	-0.040	-0.040	0.000	0.000	0.000	0.000
247	C	311	LYS	1	0.928	0.950	18.785	0.258	0.258	0.000	0.000	0.000	0.000
248	C	312	SER	0	0.062	0.022	20.814	-0.023	-0.023	0.000	0.000	0.000	0.000
249	C	313	VAL	0	-0.069	-0.024	18.710	0.013	0.013	0.000	0.000	0.000	0.000
250	C	337	ARG	1	0.986	0.992	20.650	0.231	0.231	0.000	0.000	0.000	0.000
251	C	338	HIS	0	0.058	0.067	22.737	-0.025	-0.025	0.000	0.000	0.000	0.000
252	C	339	ASP	-1	-0.825	-0.889	23.451	-0.234	-0.234	0.000	0.000	0.000	0.000
253	C	340	PRO	0	0.010	0.000	25.556	0.010	0.010	0.000	0.000	0.000	0.000
254	C	341	ALA	0	-0.020	0.003	26.165	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	342	VAL	0	0.013	-0.002	19.926	-0.008	-0.008	0.000	0.000	0.000	0.000
256	C	343	THR	0	0.001	0.004	21.844	-0.023	-0.023	0.000	0.000	0.000	0.000
257	C	344	PRO	0	0.050	0.017	23.000	-0.009	-0.009	0.000	0.000	0.000	0.000
258	C	345	ARG	1	0.857	0.925	22.151	0.243	0.243	0.000	0.000	0.000	0.000
259	C	346	ALA	0	0.016	0.018	18.599	-0.019	-0.019	0.000	0.000	0.000	0.000
260	C	347	ILE	0	-0.018	0.014	19.137	-0.023	-0.023	0.000	0.000	0.000	0.000
261	C	348	PRO	0	0.051	0.022	20.344	-0.006	-0.006	0.000	0.000	0.000	0.000
262	C	349	ILE	0	-0.036	-0.014	14.375	-0.019	-0.019	0.000	0.000	0.000	0.000
263	C	350	VAL	0	0.027	0.006	16.006	-0.033	-0.033	0.000	0.000	0.000	0.000
264	C	351	GLU	-1	-0.712	-0.820	17.799	-0.164	-0.164	0.000	0.000	0.000	0.000
265	C	352	ALA	0	0.000	0.007	16.157	0.018	0.018	0.000	0.000	0.000	0.000
266	C	353	MET	0	0.016	0.017	9.880	-0.070	-0.070	0.000	0.000	0.000	0.000
267	C	354	THR	0	0.014	-0.007	14.279	0.034	0.034	0.000	0.000	0.000	0.000
268	C	355	ALA	0	0.012	0.003	16.991	0.034	0.034	0.000	0.000	0.000	0.000
269	C	356	LEU	0	-0.011	-0.013	11.570	0.034	0.034	0.000	0.000	0.000	0.000
270	C	357	VAL	0	-0.022	-0.008	12.524	0.066	0.066	0.000	0.000	0.000	0.000
271	C	358	LEU	0	0.027	0.008	14.322	0.045	0.045	0.000	0.000	0.000	0.000
272	C	359	ALA	0	0.002	0.011	16.079	0.022	0.022	0.000	0.000	0.000	0.000
273	C	360	ASP	-1	-0.728	-0.860	11.448	0.334	0.334	0.000	0.000	0.000	0.000
274	C	361	ALA	0	0.003	0.003	14.524	0.018	0.018	0.000	0.000	0.000	0.000
275	C	362	LEU	0	-0.003	0.007	16.911	0.004	0.004	0.000	0.000	0.000	0.000
276	C	363	LEU	0	-0.042	-0.026	15.563	0.004	0.004	0.000	0.000	0.000	0.000
277	C	364	ILE	0	-0.027	-0.020	12.913	0.007	0.007	0.000	0.000	0.000	0.000
278	C	365	GLN	0	-0.030	-0.016	17.260	-0.001	-0.001	0.000	0.000	0.000	0.000
279	C	366	LYS	1	0.998	0.991	20.856	-0.044	-0.044	0.000	0.000	0.000	0.000
280	C	367	ALA	0	-0.065	-0.024	18.560	0.001	0.001	0.000	0.000	0.000	0.000
281	C	368	ARG	1	0.744	0.827	15.908	-0.086	-0.086	0.000	0.000	0.000	0.000
282	C	369	ASP	-1	-0.877	-0.908	22.227	0.023	0.023	0.000	0.000	0.000	0.000
283	C	370	PHE	0	-0.085	-0.039	24.164	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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