FMO DATABASE

FMODB ID: M34NZ

Calculation Name: 2Z9O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z9O

Chain ID: A

ChEMBL ID:

UniProt ID: P03856

Base Structure: X-ray

Registration Date: 2023-06-19

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2773202.89618
FMO2-HF: Nuclear repulsion	2681818.112911
FMO2-HF: Total energy	-91384.783269
FMO2-MP2: Total energy	-91652.472546

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(A:21:SER)

Summations of interaction energy for fragment #1(A:21:SER)

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.
-17.624	-12.235	1.258	-2.767	-3.88	0.007

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.010

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	A	23	ASP	-1	-0.704	-0.862	3.821	-4.037	-2.333	-0.011	-0.700	-0.992	0.001
4	A	24	LEU	0	0.001	-0.003	5.595	1.366	1.366	0.000	0.000	0.000	0.000
5	A	25	THR	0	-0.028	-0.035	5.354	0.465	0.465	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.903	-0.941	3.086	-0.758	0.708	0.063	-0.740	-0.789	-0.006
7	A	27	ALA	0	-0.005	0.013	7.008	-0.281	-0.281	0.000	0.000	0.000	0.000
8	A	28	ALA	0	0.050	0.021	10.192	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	29	TYR	0	-0.041	-0.056	7.839	-0.513	-0.513	0.000	0.000	0.000	0.000
10	A	30	SER	0	-0.011	-0.016	11.591	-0.163	-0.163	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.105	-0.007	13.285	-0.131	-0.131	0.000	0.000	0.000	0.000
12	A	32	SER	0	0.047	0.008	16.261	0.052	0.052	0.000	0.000	0.000	0.000
13	A	33	ARG	1	0.945	0.963	19.113	-0.351	-0.351	0.000	0.000	0.000	0.000
14	A	34	ASP	-1	-0.837	-0.964	20.206	0.283	0.283	0.000	0.000	0.000	0.000
15	A	35	GLN	0	-0.040	-0.015	19.244	0.012	0.012	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.867	0.973	14.082	-0.844	-0.844	0.000	0.000	0.000	0.000
17	A	37	ARG	1	0.855	0.979	17.812	-0.347	-0.347	0.000	0.000	0.000	0.000
18	A	38	MET	0	-0.033	-0.005	20.806	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	39	LEU	0	0.005	-0.014	15.164	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	40	TYR	0	0.028	0.027	18.329	0.011	0.011	0.000	0.000	0.000	0.000
21	A	41	LEU	0	0.074	0.028	19.803	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	42	PHE	0	-0.025	-0.007	20.127	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	43	VAL	0	0.009	-0.009	16.189	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	44	ASP	-1	-1.057	-1.008	19.259	0.260	0.260	0.000	0.000	0.000	0.000
25	A	45	GLN	0	0.000	-0.029	21.962	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.092	0.012	19.171	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.936	0.958	18.859	-0.262	-0.262	0.000	0.000	0.000	0.000
28	A	57	ASP	-1	-0.913	-0.966	23.523	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	58	GLY	0	-0.014	-0.017	24.708	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	59	ILE	0	-0.063	-0.023	25.305	0.009	0.009	0.000	0.000	0.000	0.000
31	A	60	CYS	0	0.024	0.019	25.793	0.016	0.016	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.820	-0.892	27.858	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	62	ILE	0	-0.039	-0.032	26.083	0.012	0.012	0.000	0.000	0.000	0.000
34	A	63	HIS	0	0.006	0.004	28.870	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	64	VAL	0	0.003	0.003	30.366	0.015	0.015	0.000	0.000	0.000	0.000
36	A	65	ALA	0	0.016	0.011	31.519	0.014	0.014	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.971	1.001	27.872	-0.174	-0.174	0.000	0.000	0.000	0.000
38	A	67	TYR	0	0.008	-0.013	24.713	0.025	0.025	0.000	0.000	0.000	0.000
39	A	68	ALA	0	-0.013	-0.039	28.599	0.017	0.017	0.000	0.000	0.000	0.000
40	A	69	GLU	-1	-0.871	-0.930	31.280	0.190	0.190	0.000	0.000	0.000	0.000
41	A	70	ILE	0	-0.018	0.017	24.691	0.011	0.011	0.000	0.000	0.000	0.000
42	A	71	PHE	0	-0.105	-0.067	22.431	0.044	0.044	0.000	0.000	0.000	0.000
43	A	72	GLY	0	-0.006	0.015	27.860	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	73	LEU	0	-0.012	-0.014	29.636	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	74	THR	0	0.044	0.029	33.009	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	75	SER	0	0.065	-0.002	34.121	0.003	0.003	0.000	0.000	0.000	0.000
47	A	76	ALA	0	-0.029	-0.002	35.055	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	77	GLU	-1	-0.820	-0.922	32.793	0.157	0.157	0.000	0.000	0.000	0.000
49	A	78	ALA	0	0.037	0.031	30.464	0.002	0.002	0.000	0.000	0.000	0.000
50	A	79	SER	0	-0.058	-0.032	30.554	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.945	0.966	31.458	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	81	ASP	-1	-0.856	-0.923	27.400	0.198	0.198	0.000	0.000	0.000	0.000
53	A	82	ILE	0	0.020	0.022	26.850	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	83	ARG	1	0.892	0.944	27.642	-0.091	-0.091	0.000	0.000	0.000	0.000
55	A	84	GLN	0	0.005	-0.011	27.609	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	85	ALA	0	0.048	0.042	23.680	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	86	LEU	0	0.073	0.027	24.184	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.910	0.954	25.259	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	88	SER	0	-0.003	-0.015	23.067	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	89	PHE	0	-0.068	-0.037	17.904	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	90	ALA	0	-0.085	-0.043	22.139	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	91	GLY	0	0.016	-0.013	22.220	0.009	0.009	0.000	0.000	0.000	0.000
63	A	92	LYS	1	0.893	0.985	17.686	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.881	-0.976	15.967	-0.416	-0.416	0.000	0.000	0.000	0.000
65	A	94	VAL	0	-0.094	-0.019	10.409	0.071	0.071	0.000	0.000	0.000	0.000
66	A	95	VAL	0	0.021	0.002	9.906	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	96	PHE	0	-0.039	-0.012	7.903	-0.286	-0.286	0.000	0.000	0.000	0.000
68	A	97	TYR	0	0.013	-0.018	6.846	0.700	0.700	0.000	0.000	0.000	0.000
69	A	98	ARG	1	0.819	0.898	8.511	1.155	1.155	0.000	0.000	0.000	0.000
70	A	99	PRO	0	-0.066	0.000	9.513	0.065	0.065	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.786	-0.893	11.790	-1.379	-1.379	0.000	0.000	0.000	0.000
72	A	101	GLU	-1	-0.969	-1.007	14.653	-0.763	-0.763	0.000	0.000	0.000	0.000
73	A	102	ASP	-1	-1.071	-1.016	13.697	-1.082	-1.082	0.000	0.000	0.000	0.000
74	A	103	ALA	0	0.035	0.004	16.473	0.038	0.038	0.000	0.000	0.000	0.000
75	A	104	GLY	0	-0.001	0.016	19.073	0.039	0.039	0.000	0.000	0.000	0.000
76	A	105	ASP	-1	-0.995	-0.978	18.136	-0.486	-0.486	0.000	0.000	0.000	0.000
77	A	106	GLU	-1	-1.025	-1.034	17.722	-0.471	-0.471	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.915	0.969	10.698	1.017	1.017	0.000	0.000	0.000	0.000
79	A	108	GLY	0	0.094	0.043	13.786	0.097	0.097	0.000	0.000	0.000	0.000
80	A	109	TYR	0	-0.100	-0.054	12.054	-0.237	-0.237	0.000	0.000	0.000	0.000
81	A	110	GLU	-1	-0.784	-0.900	12.627	-0.899	-0.899	0.000	0.000	0.000	0.000
82	A	111	SER	0	-0.060	-0.019	12.618	-0.155	-0.155	0.000	0.000	0.000	0.000
83	A	112	PHE	0	0.041	0.017	13.363	0.114	0.114	0.000	0.000	0.000	0.000
84	A	113	PRO	0	0.031	0.046	15.967	0.033	0.033	0.000	0.000	0.000	0.000
85	A	114	TRP	0	0.023	-0.010	12.782	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	115	PHE	0	-0.054	-0.041	18.512	0.013	0.013	0.000	0.000	0.000	0.000
87	A	116	ILE	0	0.034	0.050	22.144	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	117	LYS	1	0.968	0.980	24.119	0.063	0.063	0.000	0.000	0.000	0.000
89	A	118	ARG	1	0.950	0.982	24.493	0.037	0.037	0.000	0.000	0.000	0.000
90	A	119	ALA	0	-0.028	-0.017	28.051	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	120	HIS	1	0.907	0.970	31.371	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	121	SER	0	0.006	0.003	33.572	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	122	PRO	0	-0.010	0.006	37.280	0.005	0.005	0.000	0.000	0.000	0.000
94	A	123	SER	0	0.060	0.040	39.027	0.002	0.002	0.000	0.000	0.000	0.000
95	A	124	ARG	1	0.959	0.971	34.514	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	125	GLY	0	-0.001	-0.016	38.118	0.002	0.002	0.000	0.000	0.000	0.000
97	A	126	LEU	0	0.002	0.010	33.511	0.008	0.008	0.000	0.000	0.000	0.000
98	A	127	TYR	0	-0.068	-0.046	30.120	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	128	SER	0	0.009	-0.022	30.442	0.007	0.007	0.000	0.000	0.000	0.000
100	A	129	VAL	0	-0.038	-0.034	24.908	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	130	HIS	0	-0.023	0.002	26.205	0.014	0.014	0.000	0.000	0.000	0.000
102	A	131	ILE	0	0.094	0.032	19.917	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	132	ASN	0	0.031	0.028	19.260	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	133	PRO	0	0.039	-0.014	19.706	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	134	TYR	0	0.016	0.000	16.745	0.030	0.030	0.000	0.000	0.000	0.000
106	A	135	LEU	0	0.062	0.029	13.798	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	136	ILE	0	0.003	0.027	14.803	0.023	0.023	0.000	0.000	0.000	0.000
108	A	137	PRO	0	-0.025	-0.015	14.761	0.084	0.084	0.000	0.000	0.000	0.000
109	A	138	PHE	0	0.030	0.019	8.986	0.001	0.001	0.000	0.000	0.000	0.000
110	A	139	PHE	0	0.000	-0.004	11.507	0.222	0.222	0.000	0.000	0.000	0.000
111	A	140	ILE	0	0.033	0.027	12.998	0.162	0.162	0.000	0.000	0.000	0.000
112	A	141	GLY	0	0.012	0.008	9.955	0.091	0.091	0.000	0.000	0.000	0.000
113	A	142	LEU	0	-0.007	-0.017	10.461	0.354	0.354	0.000	0.000	0.000	0.000
114	A	143	GLN	0	0.022	0.041	11.984	0.103	0.103	0.000	0.000	0.000	0.000
115	A	144	ASN	0	-0.016	-0.020	10.790	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	145	ARG	1	0.881	0.910	4.806	-4.088	-4.088	0.000	0.000	0.000	0.000
117	A	146	PHE	0	-0.069	-0.053	11.915	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	147	THR	0	-0.008	0.017	15.242	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	148	GLN	0	-0.010	0.007	12.338	0.112	0.112	0.000	0.000	0.000	0.000
120	A	149	PHE	0	-0.034	-0.024	9.819	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	150	ARG	1	0.805	0.893	13.936	-0.675	-0.675	0.000	0.000	0.000	0.000
122	A	151	LEU	0	0.050	0.026	11.868	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	152	SER	0	0.011	-0.018	15.011	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	153	GLU	-1	-0.912	-0.940	18.146	0.498	0.498	0.000	0.000	0.000	0.000
125	A	154	THR	0	-0.020	-0.010	14.407	0.068	0.068	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.861	0.937	17.423	-0.447	-0.447	0.000	0.000	0.000	0.000
127	A	156	GLU	-1	-0.815	-0.903	16.448	0.485	0.485	0.000	0.000	0.000	0.000
128	A	157	ILE	0	-0.048	-0.031	11.485	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	158	THR	0	0.046	0.004	12.178	0.105	0.105	0.000	0.000	0.000	0.000
130	A	159	ASN	0	0.078	0.044	11.669	0.075	0.075	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.123	0.040	6.911	0.305	0.305	0.000	0.000	0.000	0.000
132	A	161	TYR	0	0.007	-0.011	6.885	0.879	0.879	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.062	-0.028	9.383	0.180	0.180	0.000	0.000	0.000	0.000
134	A	163	MET	0	-0.067	0.000	7.361	0.276	0.276	0.000	0.000	0.000	0.000
135	A	164	ARG	1	0.906	0.947	2.032	-8.143	-6.113	1.207	-1.315	-1.922	0.012
136	A	165	LEU	0	0.019	-0.002	7.215	-0.198	-0.198	0.000	0.000	0.000	0.000
137	A	166	TYR	0	-0.007	-0.034	10.849	-0.233	-0.233	0.000	0.000	0.000	0.000
138	A	167	GLU	-1	-0.799	-0.885	7.203	4.434	4.434	0.000	0.000	0.000	0.000
139	A	168	SER	0	-0.025	0.004	9.181	-0.376	-0.376	0.000	0.000	0.000	0.000
140	A	169	LEU	0	-0.032	-0.023	11.173	-0.291	-0.291	0.000	0.000	0.000	0.000
141	A	170	CYS	0	-0.016	0.006	13.033	-0.216	-0.216	0.000	0.000	0.000	0.000
142	A	171	GLN	0	0.006	0.010	12.308	-0.079	-0.079	0.000	0.000	0.000	0.000
143	A	172	TYR	0	-0.051	-0.033	13.688	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.893	0.964	17.175	-0.992	-0.992	0.000	0.000	0.000	0.000
145	A	174	LYS	1	0.953	0.999	19.643	-0.467	-0.467	0.000	0.000	0.000	0.000
146	A	175	PRO	0	0.011	0.002	23.033	0.023	0.023	0.000	0.000	0.000	0.000
147	A	176	ASP	-1	-0.821	-0.918	24.992	0.396	0.396	0.000	0.000	0.000	0.000
148	A	177	GLY	0	-0.064	-0.031	22.443	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	178	SER	0	-0.022	-0.029	23.171	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	179	GLY	0	0.003	-0.003	21.818	0.014	0.014	0.000	0.000	0.000	0.000
151	A	180	ILE	0	-0.023	0.004	22.549	0.002	0.002	0.000	0.000	0.000	0.000
152	A	181	VAL	0	0.018	0.022	17.057	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	182	SER	0	-0.030	-0.015	20.174	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	183	LEU	0	0.011	0.018	14.210	0.000	0.000	0.000	0.000	0.000	0.000
155	A	184	LYS	1	0.947	0.948	17.352	-0.375	-0.375	0.000	0.000	0.000	0.000
156	A	185	ILE	0	0.080	0.037	16.684	0.064	0.064	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.842	-0.923	16.255	0.302	0.302	0.000	0.000	0.000	0.000
158	A	187	TRP	0	-0.051	-0.025	10.915	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	188	ILE	0	-0.026	-0.024	12.310	0.107	0.107	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.019	-0.015	11.620	0.157	0.157	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.854	-0.900	10.317	0.009	0.009	0.000	0.000	0.000	0.000
162	A	191	ARG	1	0.910	0.973	7.194	-0.537	-0.537	0.000	0.000	0.000	0.000
163	A	192	TYR	0	-0.063	-0.053	6.750	0.793	0.793	0.000	0.000	0.000	0.000
164	A	193	GLN	0	0.003	-0.018	4.513	-0.362	-0.173	-0.001	-0.012	-0.177	0.000
165	A	194	LEU	0	-0.055	-0.017	8.343	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	195	PRO	0	0.008	0.014	11.511	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	196	GLN	0	0.126	0.051	14.006	0.073	0.073	0.000	0.000	0.000	0.000
168	A	197	SER	0	0.030	0.014	16.734	0.055	0.055	0.000	0.000	0.000	0.000
169	A	198	TYR	0	-0.047	-0.034	15.625	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	199	GLN	0	0.041	-0.009	17.475	0.072	0.072	0.000	0.000	0.000	0.000
171	A	200	ARG	1	0.892	0.982	19.480	-0.097	-0.097	0.000	0.000	0.000	0.000
172	A	201	MET	0	0.010	-0.017	22.110	0.018	0.018	0.000	0.000	0.000	0.000
173	A	202	PRO	0	-0.030	-0.030	23.025	0.030	0.030	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.854	-0.924	21.175	0.138	0.138	0.000	0.000	0.000	0.000
175	A	204	PHE	0	0.045	0.013	16.886	0.040	0.040	0.000	0.000	0.000	0.000
176	A	205	ARG	1	0.784	0.863	19.261	-0.210	-0.210	0.000	0.000	0.000	0.000
177	A	206	ARG	1	0.994	1.005	21.240	-0.123	-0.123	0.000	0.000	0.000	0.000
178	A	207	ARG	1	0.884	0.946	18.093	-0.203	-0.203	0.000	0.000	0.000	0.000
179	A	208	PHE	0	0.056	0.033	11.841	0.013	0.013	0.000	0.000	0.000	0.000
180	A	209	LEU	0	-0.014	-0.009	16.618	0.033	0.033	0.000	0.000	0.000	0.000
181	A	210	GLN	0	-0.011	-0.001	18.586	0.022	0.022	0.000	0.000	0.000	0.000
182	A	211	VAL	0	0.023	0.017	16.154	0.018	0.018	0.000	0.000	0.000	0.000
183	A	212	CYS	0	0.038	0.027	13.426	0.017	0.017	0.000	0.000	0.000	0.000
184	A	213	VAL	0	0.028	0.033	16.151	0.037	0.037	0.000	0.000	0.000	0.000
185	A	214	ASN	0	-0.062	-0.038	18.635	0.016	0.016	0.000	0.000	0.000	0.000
186	A	215	GLU	-1	-0.872	-0.939	15.693	0.520	0.520	0.000	0.000	0.000	0.000
187	A	216	ILE	0	-0.075	-0.051	13.897	0.055	0.055	0.000	0.000	0.000	0.000
188	A	217	ASN	0	-0.019	-0.021	17.349	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.015	0.011	20.220	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	219	ARG	1	0.853	0.943	16.983	-0.535	-0.535	0.000	0.000	0.000	0.000
191	A	220	THR	0	0.049	0.071	15.231	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	221	PRO	0	0.029	0.015	17.581	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	222	MET	0	-0.002	0.011	16.223	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.891	0.947	19.973	-0.550	-0.550	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.063	-0.030	17.317	0.014	0.014	0.000	0.000	0.000	0.000
196	A	225	SER	0	0.041	0.030	21.494	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	226	TYR	0	0.005	-0.023	21.540	0.047	0.047	0.000	0.000	0.000	0.000
198	A	227	ILE	0	0.046	0.036	23.566	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.803	-0.869	24.420	0.323	0.323	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.984	0.995	25.163	-0.331	-0.331	0.000	0.000	0.000	0.000
201	A	230	LYS	1	0.923	0.953	26.219	-0.235	-0.235	0.000	0.000	0.000	0.000
202	A	231	LYS	1	0.968	1.001	28.523	-0.171	-0.171	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.072	0.034	30.250	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	233	ARG	1	0.911	0.942	32.303	-0.139	-0.139	0.000	0.000	0.000	0.000
205	A	234	GLN	0	0.089	0.056	24.217	0.005	0.005	0.000	0.000	0.000	0.000
206	A	235	THR	0	-0.014	-0.044	25.337	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	236	THR	0	0.004	0.014	23.628	0.002	0.002	0.000	0.000	0.000	0.000
208	A	237	HIS	0	-0.034	0.005	21.186	0.008	0.008	0.000	0.000	0.000	0.000
209	A	238	ILE	0	0.020	0.033	19.293	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	239	VAL	0	-0.028	-0.019	20.299	0.052	0.052	0.000	0.000	0.000	0.000
211	A	240	PHE	0	0.071	0.025	17.046	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	241	SER	0	-0.003	-0.026	21.099	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	242	PHE	0	0.029	-0.001	17.546	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	243	ARG	1	0.912	0.945	21.810	-0.514	-0.514	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.763	-0.879	22.524	0.592	0.592	0.000	0.000	0.000	0.000
216	A	245	ILE	0	-0.029	-0.034	23.243	-0.041	-0.041	0.000	0.000	0.000	0.000
217	A	246	THR	0	-0.076	-0.037	23.907	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	247	SER	0	0.007	0.010	26.442	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	248	MET	0	-0.072	-0.002	27.027	0.006	0.006	0.000	0.000	0.000	0.000
220	A	249	THR	0	0.007	-0.002	29.907	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	250	THR	0	-0.001	-0.002	31.816	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	251	GLY	0	-0.012	0.008	28.630	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)