FMO DATABASE

FMODB ID: 66ZRZ

Calculation Name: 1AZ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZ4

Chain ID: A

ChEMBL ID:

UniProt ID: P04390

Base Structure: X-ray

Registration Date: 2023-03-13

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2364519.306905
FMO2-HF: Nuclear repulsion	2284062.467178
FMO2-HF: Total energy	-80456.839727
FMO2-MP2: Total energy	-80698.650414

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-11.681	-7.926	9.374	-6.278	-6.85	0.021

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.012

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	4	ARG	1	0.861	0.918	3.233	-4.203	-1.510	0.113	-1.238	-1.568	0.006
4	A	5	SER	0	-0.004	-0.012	1.838	-4.705	-5.783	8.694	-4.141	-3.475	0.007
5	A	6	ASP	-1	-0.861	-0.927	3.908	-2.396	-1.386	0.028	-0.311	-0.726	0.001
6	A	7	LEU	0	-0.033	-0.005	5.681	0.120	0.120	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.037	0.018	6.396	-0.235	-0.235	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.009	-0.004	6.879	0.028	0.028	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.002	-0.005	9.346	0.007	0.007	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.017	0.001	11.135	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.077	-0.055	11.424	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.891	-0.930	13.595	-0.152	-0.152	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.856	-0.926	15.352	0.020	0.020	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.060	-0.029	17.222	0.027	0.027	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.009	-0.014	18.855	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.782	0.877	18.296	0.060	0.060	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.001	-0.009	16.532	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.909	-0.913	23.283	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.052	0.022	26.755	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.037	-0.024	29.376	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.050	0.021	32.892	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.020	0.010	33.298	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.006	-0.006	34.062	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.067	-0.032	36.618	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.058	0.013	39.363	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.963	-0.975	40.291	0.025	0.025	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.024	0.003	40.118	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.897	0.962	40.764	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.040	0.030	37.021	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.012	-0.022	38.583	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.030	0.040	37.327	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.019	-0.010	30.881	0.003	0.003	0.000	0.000	0.000	0.000
33	A	41	SER	0	-0.003	-0.015	26.028	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	42	THR	0	0.069	0.045	25.571	0.008	0.008	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.015	-0.002	25.499	0.013	0.013	0.000	0.000	0.000	0.000
36	A	44	PHE	0	0.039	0.009	21.525	0.003	0.003	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.874	-0.936	21.014	0.207	0.207	0.000	0.000	0.000	0.000
38	A	46	LEU	0	-0.076	-0.050	21.250	0.022	0.022	0.000	0.000	0.000	0.000
39	A	47	PHE	0	0.012	0.026	20.258	0.004	0.004	0.000	0.000	0.000	0.000
40	A	48	SER	0	0.037	0.027	16.589	0.005	0.005	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.918	0.982	16.716	-0.195	-0.195	0.000	0.000	0.000	0.000
42	A	50	PRO	0	-0.010	0.021	17.250	0.040	0.040	0.000	0.000	0.000	0.000
43	A	51	ILE	0	0.005	0.004	13.008	0.015	0.015	0.000	0.000	0.000	0.000
44	A	52	ILE	0	-0.023	-0.024	12.591	0.041	0.041	0.000	0.000	0.000	0.000
45	A	53	ASN	0	-0.037	-0.051	12.393	0.118	0.118	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.987	1.011	11.526	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.029	-0.018	7.374	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.073	0.031	8.951	0.178	0.178	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.919	-0.945	10.557	0.456	0.456	0.000	0.000	0.000	0.000
50	A	58	LYS	1	0.873	0.954	6.782	0.179	0.179	0.000	0.000	0.000	0.000
51	A	59	HIS	0	-0.096	-0.068	2.824	-1.271	-0.141	0.539	-0.588	-1.081	0.007
52	A	60	GLY	0	-0.021	-0.009	8.445	0.087	0.087	0.000	0.000	0.000	0.000
53	A	61	TYR	0	-0.069	-0.037	6.905	0.152	0.152	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.012	0.017	12.195	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.001	-0.010	13.961	0.059	0.059	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.802	-0.875	16.336	0.307	0.307	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.807	-0.893	19.302	0.281	0.281	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.002	0.002	21.647	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.799	0.876	23.544	-0.296	-0.296	0.000	0.000	0.000	0.000
60	A	68	GLN	0	0.018	0.015	27.819	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.021	-0.005	28.231	0.008	0.008	0.000	0.000	0.000	0.000
62	A	70	ASN	0	-0.029	-0.027	28.021	0.008	0.008	0.000	0.000	0.000	0.000
63	A	71	HIS	0	-0.036	-0.023	25.413	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.041	0.008	17.328	0.007	0.007	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.014	-0.016	17.562	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.768	-0.890	18.993	0.285	0.285	0.000	0.000	0.000	0.000
67	A	75	PHE	0	-0.005	-0.019	15.769	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.027	-0.012	15.857	0.038	0.038	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.018	-0.017	10.189	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	78	TYR	0	0.003	-0.001	12.603	0.061	0.061	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.978	1.019	9.207	-1.439	-1.439	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.024	-0.010	13.581	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.001	0.001	15.779	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.878	-0.918	13.173	0.550	0.550	0.000	0.000	0.000	0.000
75	A	83	PRO	0	0.027	0.015	15.141	0.060	0.060	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.004	-0.012	17.444	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.870	0.914	11.965	-0.620	-0.620	0.000	0.000	0.000	0.000
78	A	86	LYS	1	0.806	0.947	12.250	-0.342	-0.342	0.000	0.000	0.000	0.000
79	A	87	ILE	0	-0.020	0.007	7.864	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	ALA	0	0.005	0.002	12.241	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	89	ILE	0	-0.014	0.002	11.128	0.059	0.059	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.844	-0.950	14.825	0.241	0.241	0.000	0.000	0.000	0.000
83	A	91	ILE	0	-0.016	0.005	16.639	0.012	0.012	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.873	0.949	18.747	-0.254	-0.254	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.029	-0.005	20.229	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.027	0.001	22.921	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	95	TYR	0	0.005	-0.012	25.669	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.032	-0.005	26.824	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	97	ASN	0	0.001	-0.001	29.361	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	98	LYS	1	0.840	0.922	32.539	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.814	-0.902	30.956	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	100	ASN	0	0.007	0.034	26.986	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.740	-0.892	28.149	0.013	0.013	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.968	0.993	27.847	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	ILE	0	0.012	-0.021	23.380	0.004	0.004	0.000	0.000	0.000	0.000
96	A	104	LYS	1	0.906	0.985	24.951	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	105	PHE	0	0.018	0.015	20.990	0.002	0.002	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.012	0.009	24.250	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.056	-0.050	19.733	0.020	0.020	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.040	0.040	23.097	0.010	0.010	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.061	0.014	24.512	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	110	TYR	0	0.010	0.015	26.157	0.014	0.014	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.010	-0.013	27.817	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	112	SER	0	0.019	-0.001	28.176	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.047	0.023	22.078	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.085	0.063	23.974	0.009	0.009	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.884	0.970	25.445	-0.133	-0.133	0.000	0.000	0.000	0.000
108	A	116	ASN	0	-0.049	-0.018	28.643	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	117	ASN	0	0.033	0.025	23.968	0.016	0.016	0.000	0.000	0.000	0.000
110	A	118	THR	0	0.041	0.020	25.365	0.013	0.013	0.000	0.000	0.000	0.000
111	A	119	LYS	1	0.860	0.927	27.867	-0.177	-0.177	0.000	0.000	0.000	0.000
112	A	120	ASN	0	0.019	-0.010	27.487	0.004	0.004	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.006	0.023	20.746	0.002	0.002	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.025	0.000	21.440	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	123	TYR	0	-0.054	-0.056	20.034	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	124	PRO	0	-0.005	-0.023	22.312	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.088	0.027	20.726	0.033	0.033	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.915	-0.952	19.715	0.323	0.323	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.053	-0.049	18.408	0.028	0.028	0.000	0.000	0.000	0.000
120	A	128	TYR	0	-0.049	-0.031	15.439	0.056	0.056	0.000	0.000	0.000	0.000
121	A	129	ILE	0	0.005	0.019	10.024	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.026	0.012	10.563	0.055	0.055	0.000	0.000	0.000	0.000
123	A	131	HIS	0	0.031	0.034	12.515	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	132	TRP	0	0.004	-0.014	6.429	0.194	0.194	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.048	-0.008	12.993	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	134	ILE	0	0.000	-0.002	12.302	0.032	0.032	0.000	0.000	0.000	0.000
127	A	135	GLY	0	0.011	0.004	15.216	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	136	TYR	0	-0.017	-0.024	17.678	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.018	-0.014	20.479	0.003	0.003	0.000	0.000	0.000	0.000
130	A	138	TYR	0	-0.003	0.014	23.236	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	139	THR	0	-0.020	-0.011	25.958	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.874	0.945	29.438	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	141	VAL	0	0.054	0.038	32.382	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	149	LYS	1	0.849	0.918	44.614	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	150	THR	0	-0.009	0.003	42.631	0.001	0.001	0.000	0.000	0.000	0.000
136	A	151	TYR	0	0.018	0.016	41.340	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	152	ASN	0	0.061	0.011	42.056	0.002	0.002	0.000	0.000	0.000	0.000
138	A	153	ILE	0	0.059	0.011	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	154	ASN	0	-0.016	-0.005	39.714	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	155	GLU	-1	-0.856	-0.938	41.978	0.009	0.009	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.042	-0.019	35.131	0.000	0.000	0.000	0.000	0.000	0.000
142	A	157	ASN	0	-0.034	-0.009	37.860	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	158	GLU	-1	-0.903	-0.961	39.208	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	159	ILE	0	-0.073	-0.020	37.269	0.002	0.002	0.000	0.000	0.000	0.000
145	A	160	PRO	0	-0.031	-0.005	37.308	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	161	LYS	1	0.878	0.925	31.206	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	162	PRO	0	-0.007	0.019	30.659	0.000	0.000	0.000	0.000	0.000	0.000
148	A	163	TYR	0	-0.099	-0.131	26.353	0.003	0.003	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.832	0.903	30.083	0.014	0.014	0.000	0.000	0.000	0.000
150	A	165	GLY	0	0.018	0.015	26.762	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	166	VAL	0	0.026	-0.008	21.673	0.011	0.011	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.868	0.962	20.066	0.029	0.029	0.000	0.000	0.000	0.000
153	A	168	VAL	0	0.085	0.037	14.958	0.020	0.020	0.000	0.000	0.000	0.000
154	A	169	PHE	0	0.009	0.020	13.653	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.028	0.036	8.028	0.042	0.042	0.000	0.000	0.000	0.000
156	A	171	GLN	0	0.005	0.011	10.959	0.028	0.028	0.000	0.000	0.000	0.000
157	A	172	ASP	-1	-0.806	-0.899	10.617	0.742	0.742	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.908	0.938	13.089	-0.408	-0.408	0.000	0.000	0.000	0.000
159	A	174	TRP	0	0.015	0.019	13.634	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	175	VAL	0	-0.021	0.022	13.041	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	176	ILE	0	-0.034	-0.008	16.341	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	177	ALA	0	-0.004	-0.030	18.718	0.015	0.015	0.000	0.000	0.000	0.000
163	A	178	GLY	0	-0.024	-0.017	21.795	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	179	ASP	-1	-0.866	-0.916	25.231	0.061	0.061	0.000	0.000	0.000	0.000
165	A	180	LEU	0	0.042	0.010	28.958	0.007	0.007	0.000	0.000	0.000	0.000
166	A	181	ALA	0	-0.106	-0.029	30.130	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.067	0.027	30.971	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	183	SER	0	-0.022	-0.021	33.210	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	184	GLY	0	-0.005	-0.011	32.980	0.005	0.005	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.027	0.006	27.380	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	186	THR	0	0.045	0.020	30.260	0.003	0.003	0.000	0.000	0.000	0.000
172	A	187	THR	0	-0.008	-0.026	30.803	0.002	0.002	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.027	-0.018	27.090	0.020	0.020	0.000	0.000	0.000	0.000
174	A	189	ILE	0	0.022	0.032	24.240	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	190	GLY	0	-0.010	0.020	25.308	0.014	0.014	0.000	0.000	0.000	0.000
176	A	191	SER	0	-0.026	-0.016	21.739	0.000	0.000	0.000	0.000	0.000	0.000
177	A	192	ILE	0	0.067	0.043	20.583	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	193	HIS	0	-0.003	-0.037	24.112	0.003	0.003	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.004	0.005	22.359	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	195	HIS	0	-0.036	-0.031	23.607	0.004	0.004	0.000	0.000	0.000	0.000
181	A	196	TYR	0	0.029	-0.007	16.382	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	197	LYS	1	0.775	0.854	16.088	0.215	0.215	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.804	-0.904	19.007	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	199	PHE	0	0.016	-0.012	16.996	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	200	VAL	0	-0.006	-0.008	13.670	0.030	0.030	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.876	-0.919	12.889	-0.299	-0.299	0.000	0.000	0.000	0.000
187	A	202	GLY	0	-0.059	-0.028	14.768	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	203	LYS	1	0.905	0.928	15.289	0.176	0.176	0.000	0.000	0.000	0.000
189	A	204	GLY	0	0.059	0.051	18.901	0.010	0.010	0.000	0.000	0.000	0.000
190	A	205	ILE	0	-0.087	-0.055	20.371	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	206	PHE	0	-0.021	0.015	20.772	0.000	0.000	0.000	0.000	0.000	0.000
192	A	207	ASP	-1	-0.866	-0.925	20.410	0.013	0.013	0.000	0.000	0.000	0.000
193	A	208	SER	0	-0.058	-0.038	18.323	0.001	0.001	0.000	0.000	0.000	0.000
194	A	209	GLU	-1	-0.942	-0.985	16.021	0.399	0.399	0.000	0.000	0.000	0.000
195	A	210	ASP	-1	-0.898	-0.962	18.735	0.184	0.184	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.877	-0.951	21.964	0.056	0.056	0.000	0.000	0.000	0.000
197	A	212	PHE	0	-0.055	-0.009	20.032	0.008	0.008	0.000	0.000	0.000	0.000
198	A	213	LEU	0	-0.044	-0.050	21.020	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-1.005	-0.988	23.972	0.089	0.089	0.000	0.000	0.000	0.000
200	A	215	TYR	0	0.046	0.015	26.374	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	216	TRP	0	-0.036	-0.012	24.536	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	217	ARG	1	0.862	0.928	23.920	-0.192	-0.192	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)