FMO DATABASE

FMODB ID: 1NR4Z

Calculation Name: 1Z9S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z9S

Chain ID: A

ChEMBL ID:

UniProt ID: P26926

Base Structure: X-ray

Registration Date: 2023-09-24

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2218281.30563
FMO2-HF: Nuclear repulsion	2138844.354645
FMO2-HF: Total energy	-79436.950985
FMO2-MP2: Total energy	-79672.062927

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-0.078	3.097	-0.008	-1.615	-1.552	0.006

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.019

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	11	GLU	-1	-0.834	-0.909	3.590	0.019	3.194	-0.008	-1.615	-1.552	0.006
4	A	12	TYR	0	-0.048	-0.036	5.972	-0.297	-0.297	0.000	0.000	0.000	0.000
5	A	13	GLY	0	0.025	0.020	9.334	0.154	0.154	0.000	0.000	0.000	0.000
6	A	14	VAL	0	-0.020	-0.007	12.433	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	15	THR	0	-0.001	0.007	16.154	0.043	0.043	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.009	-0.008	18.923	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	17	GLY	0	-0.021	-0.018	22.522	0.013	0.013	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.883	-0.934	25.193	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	19	SER	0	0.006	-0.007	24.960	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.813	0.902	25.926	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	21	ILE	0	0.047	0.031	28.885	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	22	ILE	0	-0.004	0.008	31.856	0.000	0.000	0.000	0.000	0.000	0.000
15	A	23	TYR	0	-0.007	-0.030	35.483	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	24	PRO	0	-0.001	0.003	37.333	0.001	0.001	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.020	-0.008	41.095	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.804	-0.896	42.884	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.015	0.014	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.027	0.014	41.864	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.000	-0.017	38.150	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.044	-0.005	33.566	0.003	0.003	0.000	0.000	0.000	0.000
23	A	31	MET	0	-0.020	-0.009	32.358	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.069	0.044	26.877	0.005	0.005	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.004	0.000	25.926	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	34	VAL	0	0.015	0.013	21.234	0.005	0.005	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.901	0.949	19.240	0.065	0.065	0.000	0.000	0.000	0.000
28	A	36	ASN	0	-0.015	-0.014	15.544	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.044	-0.034	13.336	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	38	GLN	0	0.043	0.045	9.310	0.127	0.127	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.841	-0.928	11.097	-0.251	-0.251	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.018	-0.028	9.394	0.038	0.038	0.000	0.000	0.000	0.000
33	A	41	PRO	0	-0.018	0.003	14.200	0.050	0.050	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.013	0.001	14.973	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	43	LEU	0	-0.009	-0.003	17.924	0.045	0.045	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.000	0.004	19.415	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.020	-0.022	21.636	0.015	0.015	0.000	0.000	0.000	0.000
38	A	46	SER	0	0.018	0.010	23.189	0.005	0.005	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.904	0.956	25.458	0.123	0.123	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.046	0.025	27.629	0.004	0.004	0.000	0.000	0.000	0.000
41	A	49	TYR	0	-0.038	-0.020	26.063	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.724	-0.875	31.059	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.839	-0.895	32.075	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	52	ASN	0	-0.045	-0.031	32.590	0.007	0.007	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.810	0.919	25.640	0.024	0.024	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.885	-0.940	29.946	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.682	0.811	30.100	0.069	0.069	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.737	-0.847	33.040	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.052	-0.029	36.682	0.003	0.003	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.862	-0.910	38.802	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.914	-0.952	38.954	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	60	PRO	0	-0.022	0.003	36.202	0.002	0.002	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.007	-0.001	34.791	0.002	0.002	0.000	0.000	0.000	0.000
54	A	62	VAL	0	0.021	0.013	34.643	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	63	VAL	0	-0.006	-0.008	28.687	0.003	0.003	0.000	0.000	0.000	0.000
56	A	64	THR	0	-0.064	0.000	31.967	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	65	PRO	0	0.037	-0.006	28.777	0.005	0.005	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.052	0.021	28.572	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.013	-0.031	23.957	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	68	PHE	0	0.002	0.012	24.780	0.006	0.006	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.854	0.898	21.457	0.261	0.261	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.030	-0.005	20.489	0.021	0.021	0.000	0.000	0.000	0.000
63	A	71	ASP	-1	-0.741	-0.851	19.611	-0.297	-0.297	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.055	0.032	16.208	0.019	0.019	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.804	0.895	12.498	0.201	0.201	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.028	-0.003	18.401	0.051	0.051	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.013	-0.021	20.939	0.003	0.003	0.000	0.000	0.000	0.000
68	A	76	ASN	0	0.021	0.016	23.541	0.007	0.007	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.027	-0.016	26.220	0.008	0.008	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.002	0.012	25.678	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	79	ARG	1	0.949	0.969	29.601	0.053	0.053	0.000	0.000	0.000	0.000
72	A	80	ILE	0	-0.023	-0.013	29.726	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.013	-0.011	33.808	0.005	0.005	0.000	0.000	0.000	0.000
74	A	82	GLN	0	0.036	0.035	37.430	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.027	-0.019	39.672	0.001	0.001	0.000	0.000	0.000	0.000
76	A	84	GLY	0	0.007	0.018	41.413	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.045	0.010	43.429	0.000	0.000	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.029	-0.022	44.550	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	PHE	0	0.019	0.004	39.796	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	PRO	0	-0.028	0.001	43.414	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.854	0.872	45.343	0.014	0.014	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.840	-0.902	47.647	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.931	0.947	43.251	0.006	0.006	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.719	-0.833	38.380	0.001	0.001	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.022	-0.009	39.141	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.061	-0.015	31.562	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.889	0.946	33.103	0.028	0.028	0.000	0.000	0.000	0.000
88	A	96	TRP	0	-0.038	-0.029	25.975	0.007	0.007	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.058	0.040	26.240	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	98	CYS	0	-0.102	-0.035	19.524	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.041	0.004	20.943	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	100	LYS	1	0.974	0.984	17.822	0.231	0.231	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.010	0.012	16.501	0.005	0.005	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.074	-0.050	15.596	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.030	0.019	12.437	0.016	0.016	0.000	0.000	0.000	0.000
96	A	104	PRO	0	-0.013	0.007	13.538	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.927	-0.979	16.992	0.024	0.024	0.000	0.000	0.000	0.000
98	A	126	VAL	0	-0.036	-0.011	16.458	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	127	GLY	0	0.029	0.027	14.084	0.019	0.019	0.000	0.000	0.000	0.000
100	A	128	VAL	0	-0.021	-0.017	11.100	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	129	PHE	0	0.028	0.004	8.655	-0.108	-0.108	0.000	0.000	0.000	0.000
102	A	130	VAL	0	0.030	0.022	8.351	0.061	0.061	0.000	0.000	0.000	0.000
103	A	131	GLN	0	0.040	0.029	8.553	-0.438	-0.438	0.000	0.000	0.000	0.000
104	A	132	PHE	0	0.000	0.001	7.273	0.168	0.168	0.000	0.000	0.000	0.000
105	A	133	ALA	0	0.017	-0.013	11.310	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	134	ILE	0	0.005	0.022	10.987	0.047	0.047	0.000	0.000	0.000	0.000
107	A	135	ASN	0	0.027	-0.010	14.595	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	136	ASN	0	-0.020	0.001	18.032	0.028	0.028	0.000	0.000	0.000	0.000
109	A	138	ILE	0	0.025	0.018	23.099	0.013	0.013	0.000	0.000	0.000	0.000
110	A	139	LYS	1	0.846	0.927	25.746	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	140	LEU	0	0.024	0.025	29.394	0.001	0.001	0.000	0.000	0.000	0.000
112	A	141	LEU	0	-0.018	-0.020	32.068	0.000	0.000	0.000	0.000	0.000	0.000
113	A	142	VAL	0	0.014	0.018	35.184	0.000	0.000	0.000	0.000	0.000	0.000
114	A	143	ARG	1	0.764	0.822	37.467	0.000	0.000	0.000	0.000	0.000	0.000
115	A	144	PRO	0	0.020	0.025	40.990	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	145	ASN	0	-0.002	0.001	44.723	0.002	0.002	0.000	0.000	0.000	0.000
117	A	146	GLU	-1	-0.835	-0.922	46.512	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	147	LEU	0	-0.052	-0.010	43.091	0.002	0.002	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.915	0.956	46.727	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.014	0.007	45.323	0.001	0.001	0.000	0.000	0.000	0.000
121	A	150	THR	0	-0.007	-0.007	39.790	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	151	PRO	0	0.056	0.018	37.109	0.002	0.002	0.000	0.000	0.000	0.000
123	A	152	ILE	0	0.034	-0.001	37.585	0.001	0.001	0.000	0.000	0.000	0.000
124	A	153	GLN	0	-0.035	0.001	40.029	0.001	0.001	0.000	0.000	0.000	0.000
125	A	154	PHE	0	0.019	0.004	42.495	0.000	0.000	0.000	0.000	0.000	0.000
126	A	155	ALA	0	0.016	0.022	39.091	0.000	0.000	0.000	0.000	0.000	0.000
127	A	156	GLU	-1	-0.910	-0.949	40.827	0.030	0.030	0.000	0.000	0.000	0.000
128	A	157	ASN	0	-0.062	-0.061	43.335	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	158	LEU	0	-0.006	0.030	38.529	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	SER	0	-0.058	-0.030	43.127	0.002	0.002	0.000	0.000	0.000	0.000
131	A	160	TRP	0	0.075	0.008	36.766	0.001	0.001	0.000	0.000	0.000	0.000
132	A	161	LYS	1	0.912	0.942	43.403	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	162	VAL	0	-0.016	-0.008	42.286	0.001	0.001	0.000	0.000	0.000	0.000
134	A	163	ASP	-1	-0.816	-0.899	43.512	0.019	0.019	0.000	0.000	0.000	0.000
135	A	164	GLY	0	0.045	0.029	43.194	0.001	0.001	0.000	0.000	0.000	0.000
136	A	165	GLY	0	-0.038	-0.010	41.878	0.001	0.001	0.000	0.000	0.000	0.000
137	A	166	LYS	1	0.834	0.897	36.238	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	167	LEU	0	-0.014	0.005	36.792	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	168	ILE	0	-0.008	-0.007	38.677	0.000	0.000	0.000	0.000	0.000	0.000
140	A	169	ALA	0	-0.007	0.010	38.639	0.001	0.001	0.000	0.000	0.000	0.000
141	A	170	GLU	-1	-0.860	-0.914	40.697	0.015	0.015	0.000	0.000	0.000	0.000
142	A	171	ASN	0	-0.024	-0.025	39.908	0.002	0.002	0.000	0.000	0.000	0.000
143	A	172	PRO	0	0.033	0.020	42.878	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.016	-0.015	42.430	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	174	PRO	0	0.018	-0.006	44.013	0.000	0.000	0.000	0.000	0.000	0.000
146	A	175	PHE	0	0.023	-0.005	39.608	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	176	TYR	0	-0.018	-0.031	35.422	0.002	0.002	0.000	0.000	0.000	0.000
148	A	177	MET	0	-0.011	0.022	36.748	0.003	0.003	0.000	0.000	0.000	0.000
149	A	178	ASN	0	0.002	-0.021	31.222	0.001	0.001	0.000	0.000	0.000	0.000
150	A	179	ILE	0	0.001	0.005	32.096	0.003	0.003	0.000	0.000	0.000	0.000
151	A	180	GLY	0	0.010	-0.009	28.825	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.883	-0.941	28.392	0.084	0.084	0.000	0.000	0.000	0.000
153	A	182	LEU	0	0.021	0.017	30.695	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	183	THR	0	-0.022	-0.005	32.225	0.007	0.007	0.000	0.000	0.000	0.000
155	A	184	PHE	0	0.032	0.011	34.637	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	185	GLY	0	0.009	-0.016	37.054	0.002	0.002	0.000	0.000	0.000	0.000
157	A	186	GLY	0	-0.014	-0.004	36.501	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.906	0.966	33.252	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	188	SER	0	0.056	0.026	29.133	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.033	-0.014	30.782	0.001	0.001	0.000	0.000	0.000	0.000
161	A	190	PRO	0	-0.007	0.006	26.640	0.002	0.002	0.000	0.000	0.000	0.000
162	A	191	SER	0	0.017	0.000	27.928	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	192	HIS	1	0.889	0.941	28.719	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	193	TYR	0	-0.080	-0.049	30.782	0.003	0.003	0.000	0.000	0.000	0.000
165	A	194	ILE	0	0.007	0.017	33.248	0.000	0.000	0.000	0.000	0.000	0.000
166	A	195	PRO	0	0.020	0.013	36.695	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	196	PRO	0	-0.018	0.004	38.689	0.002	0.002	0.000	0.000	0.000	0.000
168	A	197	LYS	1	0.776	0.880	41.776	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	198	SER	0	0.015	0.021	41.661	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	199	THR	0	-0.004	-0.004	41.360	0.002	0.002	0.000	0.000	0.000	0.000
171	A	200	TRP	0	0.037	0.003	33.030	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	201	ALA	0	-0.001	0.008	37.599	0.002	0.002	0.000	0.000	0.000	0.000
173	A	202	PHE	0	-0.025	-0.018	32.078	0.000	0.000	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.818	-0.906	32.865	0.034	0.034	0.000	0.000	0.000	0.000
175	A	204	LEU	0	-0.003	-0.008	34.107	0.004	0.004	0.000	0.000	0.000	0.000
176	A	205	PRO	0	0.007	-0.007	34.437	0.005	0.005	0.000	0.000	0.000	0.000
177	A	206	LYS	1	0.914	0.989	28.582	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	207	GLY	0	-0.006	-0.017	33.849	0.004	0.004	0.000	0.000	0.000	0.000
179	A	208	LEU	0	0.009	-0.022	36.400	0.002	0.002	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.002	-0.002	39.661	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.049	0.033	42.654	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	211	ALA	0	-0.061	0.014	41.217	0.000	0.000	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.927	0.941	43.173	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	213	ASN	0	0.010	0.033	40.345	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	214	VAL	0	-0.005	-0.003	38.469	0.003	0.003	0.000	0.000	0.000	0.000
186	A	215	SER	0	-0.026	-0.029	37.025	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	216	TRP	0	-0.015	-0.015	35.194	0.004	0.004	0.000	0.000	0.000	0.000
188	A	217	ARG	1	0.934	0.974	31.966	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	218	ILE	0	-0.013	-0.003	33.148	0.001	0.001	0.000	0.000	0.000	0.000
190	A	219	ILE	0	-0.025	0.001	28.293	0.003	0.003	0.000	0.000	0.000	0.000
191	A	220	ASN	0	0.036	0.022	31.865	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.712	-0.855	32.455	0.009	0.009	0.000	0.000	0.000	0.000
193	A	222	GLN	0	0.017	0.006	31.972	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	223	GLY	0	-0.048	-0.028	28.522	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLY	0	-0.009	-0.003	28.181	0.008	0.008	0.000	0.000	0.000	0.000
196	A	225	LEU	0	-0.027	-0.024	27.794	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.835	-0.912	31.093	0.036	0.036	0.000	0.000	0.000	0.000
198	A	227	ARG	1	0.904	0.941	34.715	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	228	LEU	0	-0.050	-0.019	35.377	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	229	TYR	0	0.034	0.032	37.887	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	230	SER	0	0.001	-0.013	39.671	0.004	0.004	0.000	0.000	0.000	0.000
202	A	231	LYS	1	0.863	0.943	42.172	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	232	ASN	0	-0.010	-0.020	43.640	0.004	0.004	0.000	0.000	0.000	0.000
204	A	233	VAL	0	-0.012	0.006	43.142	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	234	THR	0	0.007	-0.004	45.806	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)