FMO DATABASE

FMODB ID: G51N1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2216494.685703
FMO2-HF: Nuclear repulsion	2137057.14866
FMO2-HF: Total energy	-79437.537043
FMO2-MP2: Total energy	-79672.653544

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.
-26.272	-27.851	13.237	-6.964	-4.693	-0.06

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 : -0.006 / q_NPA : -0.013

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	-0.814	-0.870	1.691	-29.725	-31.346	13.238	-6.961	-4.656	-0.060
4	A	12	TYR	0	-0.026	-0.031	4.953	1.237	1.279	-0.001	-0.003	-0.037	0.000
5	A	13	GLY	0	0.012	0.007	8.656	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.000	0.005	11.581	0.084	0.084	0.000	0.000	0.000	0.000
7	A	15	THR	0	-0.022	0.001	15.395	0.005	0.005	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.005	-0.009	17.879	0.024	0.024	0.000	0.000	0.000	0.000
9	A	17	GLY	0	-0.013	-0.001	21.686	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.866	-0.929	24.413	-0.229	-0.229	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.023	-0.018	24.194	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.749	0.869	25.263	0.241	0.241	0.000	0.000	0.000	0.000
13	A	21	ILE	0	0.064	0.038	28.360	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	22	ILE	0	-0.012	-0.005	31.149	0.008	0.008	0.000	0.000	0.000	0.000
15	A	23	TYR	0	0.015	0.002	34.711	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	24	PRO	0	0.003	0.001	36.612	0.006	0.006	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.020	-0.007	40.347	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.787	-0.873	42.487	-0.103	-0.103	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.001	0.022	40.287	0.003	0.003	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.038	0.021	41.167	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	29	GLY	0	-0.011	-0.003	37.551	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.040	-0.008	32.829	0.005	0.005	0.000	0.000	0.000	0.000
23	A	31	MET	0	-0.016	-0.007	31.278	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.049	0.036	25.969	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.002	-0.003	24.444	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	34	VAL	0	0.012	-0.005	20.613	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.877	0.936	17.669	0.537	0.537	0.000	0.000	0.000	0.000
28	A	36	ASN	0	0.005	0.005	14.140	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.013	-0.025	11.747	0.104	0.104	0.000	0.000	0.000	0.000
30	A	38	GLN	0	0.005	0.027	7.942	0.153	0.153	0.000	0.000	0.000	0.000
31	A	39	ASP	-1	-0.831	-0.918	9.302	-0.971	-0.971	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.010	-0.025	8.380	0.282	0.282	0.000	0.000	0.000	0.000
33	A	41	PRO	0	-0.021	-0.002	13.447	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.004	-0.001	14.269	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	43	LEU	0	-0.003	-0.008	17.069	0.069	0.069	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.010	0.013	18.395	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.030	-0.028	21.028	0.049	0.049	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.006	0.000	22.978	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.907	0.956	25.430	0.303	0.303	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.031	0.024	27.515	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	49	TYR	0	0.003	-0.006	25.919	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.727	-0.859	30.695	-0.160	-0.160	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.791	-0.852	31.507	-0.161	-0.161	0.000	0.000	0.000	0.000
44	A	52	ASN	0	-0.043	-0.045	31.556	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.781	0.894	26.213	0.212	0.212	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.892	-0.937	29.521	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.702	0.817	29.804	0.181	0.181	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.756	-0.856	32.910	-0.173	-0.173	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.063	-0.034	36.643	0.007	0.007	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.814	-0.872	39.041	-0.131	-0.131	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.886	-0.942	38.629	-0.147	-0.147	0.000	0.000	0.000	0.000
52	A	60	PRO	0	-0.057	-0.014	35.873	0.002	0.002	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.010	-0.019	34.488	0.001	0.001	0.000	0.000	0.000	0.000
54	A	62	VAL	0	0.041	0.044	34.336	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.003	-0.010	28.440	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	64	THR	0	-0.075	-0.020	31.290	0.009	0.009	0.000	0.000	0.000	0.000
57	A	65	PRO	0	0.062	0.019	27.776	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.043	0.018	27.843	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.006	-0.020	23.951	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	68	PHE	0	-0.008	-0.001	23.666	0.022	0.022	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.855	0.894	21.094	0.316	0.316	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.028	-0.003	19.388	0.029	0.029	0.000	0.000	0.000	0.000
63	A	71	ASP	-1	-0.724	-0.841	18.295	-0.448	-0.448	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.027	0.028	14.765	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.804	0.893	10.493	1.120	1.120	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.029	-0.004	16.228	0.070	0.070	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.008	-0.027	19.225	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	76	ASN	0	0.023	0.021	21.981	0.040	0.040	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.023	-0.023	24.991	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.014	0.015	25.147	0.009	0.009	0.000	0.000	0.000	0.000
71	A	79	ARG	1	0.923	0.947	28.522	0.170	0.170	0.000	0.000	0.000	0.000
72	A	80	ILE	0	-0.017	-0.014	29.039	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.006	-0.015	33.207	0.007	0.007	0.000	0.000	0.000	0.000
74	A	82	GLN	0	0.021	0.005	36.947	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.015	0.006	39.293	0.005	0.005	0.000	0.000	0.000	0.000
76	A	84	GLY	0	0.003	-0.003	41.016	0.006	0.006	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.013	0.003	42.939	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.011	-0.010	43.956	0.005	0.005	0.000	0.000	0.000	0.000
79	A	87	PHE	0	0.016	0.010	39.404	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	88	PRO	0	-0.026	-0.005	43.014	0.005	0.005	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.861	0.869	45.060	0.096	0.096	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.794	-0.871	47.399	-0.091	-0.091	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.834	0.897	42.975	0.099	0.099	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.712	-0.836	38.133	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.055	-0.037	38.944	0.007	0.007	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.060	-0.007	31.395	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.866	0.923	33.092	0.158	0.158	0.000	0.000	0.000	0.000
88	A	96	TRP	0	-0.033	-0.024	25.532	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.044	0.035	25.846	0.007	0.007	0.000	0.000	0.000	0.000
90	A	98	CYS	0	-0.070	-0.030	19.037	0.025	0.025	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.032	-0.002	20.794	0.023	0.023	0.000	0.000	0.000	0.000
92	A	100	LYS	1	0.952	0.985	17.552	0.431	0.431	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.029	0.016	16.127	0.042	0.042	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.063	-0.040	15.373	-0.086	-0.086	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.014	0.007	12.003	0.047	0.047	0.000	0.000	0.000	0.000
96	A	104	PRO	0	-0.001	0.015	13.611	0.047	0.047	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.890	-0.957	17.301	0.392	0.392	0.000	0.000	0.000	0.000
98	A	126	VAL	0	-0.047	-0.020	16.932	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	127	GLY	0	0.032	0.014	14.542	0.052	0.052	0.000	0.000	0.000	0.000
100	A	128	VAL	0	-0.046	-0.018	11.436	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	129	PHE	0	0.037	0.013	9.240	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	130	VAL	0	0.011	0.011	8.670	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	131	GLN	0	0.042	0.033	9.042	-0.363	-0.363	0.000	0.000	0.000	0.000
104	A	132	PHE	0	0.013	0.014	7.729	0.142	0.142	0.000	0.000	0.000	0.000
105	A	133	ALA	0	0.022	-0.013	11.524	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	134	ILE	0	-0.002	0.017	10.659	0.096	0.096	0.000	0.000	0.000	0.000
107	A	135	ASN	0	0.033	0.000	14.379	0.062	0.062	0.000	0.000	0.000	0.000
108	A	136	ASN	0	-0.007	0.001	17.407	0.067	0.067	0.000	0.000	0.000	0.000
109	A	138	ILE	0	0.004	0.010	22.648	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	139	LYS	1	0.863	0.941	25.553	0.237	0.237	0.000	0.000	0.000	0.000
111	A	140	LEU	0	0.021	0.016	29.222	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	141	LEU	0	-0.015	-0.010	31.910	0.009	0.009	0.000	0.000	0.000	0.000
113	A	142	VAL	0	0.023	0.020	34.843	0.001	0.001	0.000	0.000	0.000	0.000
114	A	143	ARG	1	0.769	0.823	36.908	0.150	0.150	0.000	0.000	0.000	0.000
115	A	144	PRO	0	0.008	0.016	40.512	0.001	0.001	0.000	0.000	0.000	0.000
116	A	145	ASN	0	-0.001	0.006	44.308	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	146	GLU	-1	-0.774	-0.883	46.024	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	147	LEU	0	-0.036	0.001	42.674	0.004	0.004	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.815	0.886	46.529	0.091	0.091	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.023	0.017	44.582	0.001	0.001	0.000	0.000	0.000	0.000
121	A	150	THR	0	-0.011	-0.014	39.102	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	151	PRO	0	0.044	0.019	36.619	0.006	0.006	0.000	0.000	0.000	0.000
123	A	152	ILE	0	0.032	-0.006	36.630	0.003	0.003	0.000	0.000	0.000	0.000
124	A	153	GLN	0	-0.029	0.008	39.260	0.001	0.001	0.000	0.000	0.000	0.000
125	A	154	PHE	0	0.003	0.000	41.899	0.006	0.006	0.000	0.000	0.000	0.000
126	A	155	ALA	0	0.023	0.017	38.484	0.001	0.001	0.000	0.000	0.000	0.000
127	A	156	GLU	-1	-0.909	-0.947	40.327	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	157	ASN	0	-0.063	-0.057	42.962	0.005	0.005	0.000	0.000	0.000	0.000
129	A	158	LEU	0	-0.035	0.009	38.201	0.002	0.002	0.000	0.000	0.000	0.000
130	A	159	SER	0	-0.043	-0.024	42.862	0.005	0.005	0.000	0.000	0.000	0.000
131	A	160	TRP	0	0.067	0.006	36.680	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	161	LYS	1	0.902	0.952	43.380	0.068	0.068	0.000	0.000	0.000	0.000
133	A	162	VAL	0	-0.001	-0.006	41.854	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	163	ASP	-1	-0.812	-0.894	43.137	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	164	GLY	0	0.039	0.020	42.812	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	165	GLY	0	-0.030	-0.006	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	166	LYS	1	0.824	0.901	35.764	0.081	0.081	0.000	0.000	0.000	0.000
138	A	167	LEU	0	0.000	0.004	36.526	0.004	0.004	0.000	0.000	0.000	0.000
139	A	168	ILE	0	-0.042	-0.027	38.414	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	169	ALA	0	0.012	0.015	38.480	0.003	0.003	0.000	0.000	0.000	0.000
141	A	170	GLU	-1	-0.862	-0.929	40.496	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	171	ASN	0	0.000	-0.002	39.951	0.003	0.003	0.000	0.000	0.000	0.000
143	A	172	PRO	0	0.034	0.021	42.755	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.011	-0.012	42.125	0.000	0.000	0.000	0.000	0.000	0.000
145	A	174	PRO	0	0.018	-0.003	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	175	PHE	0	0.031	0.006	39.159	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	176	TYR	0	-0.034	-0.045	35.261	0.004	0.004	0.000	0.000	0.000	0.000
148	A	177	MET	0	0.007	0.032	36.071	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	178	ASN	0	0.000	-0.014	31.355	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	179	ILE	0	-0.019	0.000	31.423	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	180	GLY	0	-0.018	-0.011	28.715	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.867	-0.918	28.206	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	182	LEU	0	0.031	0.014	30.544	0.009	0.009	0.000	0.000	0.000	0.000
154	A	183	THR	0	-0.011	-0.002	31.850	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	184	PHE	0	0.023	0.014	34.316	0.003	0.003	0.000	0.000	0.000	0.000
156	A	185	GLY	0	0.009	-0.004	36.790	0.002	0.002	0.000	0.000	0.000	0.000
157	A	186	GLY	0	-0.001	0.005	36.516	0.005	0.005	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.839	0.919	32.980	0.045	0.045	0.000	0.000	0.000	0.000
159	A	188	SER	0	0.056	0.030	29.018	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.045	-0.025	30.463	0.004	0.004	0.000	0.000	0.000	0.000
161	A	190	PRO	0	-0.008	0.000	26.746	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	191	SER	0	-0.001	-0.009	27.457	0.012	0.012	0.000	0.000	0.000	0.000
163	A	192	HIS	1	0.889	0.945	28.239	0.145	0.145	0.000	0.000	0.000	0.000
164	A	193	TYR	0	-0.078	-0.067	30.742	0.001	0.001	0.000	0.000	0.000	0.000
165	A	194	ILE	0	0.005	0.011	33.201	0.005	0.005	0.000	0.000	0.000	0.000
166	A	195	PRO	0	0.018	0.012	36.760	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	196	PRO	0	-0.018	-0.001	38.598	0.005	0.005	0.000	0.000	0.000	0.000
168	A	197	LYS	1	0.781	0.882	41.694	0.092	0.092	0.000	0.000	0.000	0.000
169	A	198	SER	0	0.021	0.030	41.640	0.004	0.004	0.000	0.000	0.000	0.000
170	A	199	THR	0	0.016	0.001	41.343	0.001	0.001	0.000	0.000	0.000	0.000
171	A	200	TRP	0	0.020	-0.005	32.721	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	201	ALA	0	0.006	0.010	37.275	0.004	0.004	0.000	0.000	0.000	0.000
173	A	202	PHE	0	-0.021	-0.004	31.955	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.826	-0.919	32.709	-0.079	-0.079	0.000	0.000	0.000	0.000
175	A	204	LEU	0	0.020	0.007	33.985	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	205	PRO	0	0.007	0.004	34.852	0.001	0.001	0.000	0.000	0.000	0.000
177	A	206	LYS	1	0.919	0.972	28.484	0.108	0.108	0.000	0.000	0.000	0.000
178	A	207	GLY	0	0.010	0.003	33.745	0.001	0.001	0.000	0.000	0.000	0.000
179	A	208	LEU	0	0.012	-0.007	36.168	0.005	0.005	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.023	0.006	39.636	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.050	0.036	42.653	0.002	0.002	0.000	0.000	0.000	0.000
182	A	211	ALA	0	-0.065	-0.007	41.193	0.000	0.000	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.918	0.936	43.153	0.048	0.048	0.000	0.000	0.000	0.000
184	A	213	ASN	0	0.015	0.018	40.274	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	214	VAL	0	-0.014	-0.005	38.132	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	215	SER	0	-0.002	-0.019	36.965	0.004	0.004	0.000	0.000	0.000	0.000
187	A	216	TRP	0	-0.017	-0.019	34.890	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	217	ARG	1	0.900	0.944	31.593	0.140	0.140	0.000	0.000	0.000	0.000
189	A	218	ILE	0	0.005	-0.003	33.179	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	219	ILE	0	-0.009	0.001	27.369	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	220	ASN	0	0.052	0.023	30.977	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.708	-0.852	31.830	-0.167	-0.167	0.000	0.000	0.000	0.000
193	A	222	GLN	0	0.010	0.000	31.222	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	223	GLY	0	-0.004	0.009	27.642	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	224	GLY	0	0.004	-0.005	27.012	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	225	LEU	0	-0.047	-0.023	27.533	0.010	0.010	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.766	-0.849	30.656	-0.119	-0.119	0.000	0.000	0.000	0.000
198	A	227	ARG	1	0.868	0.918	34.048	0.108	0.108	0.000	0.000	0.000	0.000
199	A	228	LEU	0	-0.042	-0.009	35.098	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	229	TYR	0	0.018	-0.003	37.182	0.008	0.008	0.000	0.000	0.000	0.000
201	A	230	SER	0	-0.010	-0.019	39.236	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	231	LYS	1	0.863	0.946	41.709	0.080	0.080	0.000	0.000	0.000	0.000
203	A	232	ASN	0	-0.009	-0.010	43.415	0.000	0.000	0.000	0.000	0.000	0.000
204	A	233	VAL	0	-0.006	0.013	43.039	0.000	0.000	0.000	0.000	0.000	0.000
205	A	234	THR	0	0.007	-0.001	45.795	0.005	0.005	0.000	0.000	0.000	0.000

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