FMO DATABASE

FMODB ID: 5N2GZ

Calculation Name: 5A9B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A9B

Chain ID: A

ChEMBL ID:

UniProt ID: P11041

Base Structure: X-ray

Registration Date: 2023-09-26

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2368954.072176
FMO2-HF: Nuclear repulsion	2286143.580321
FMO2-HF: Total energy	-82810.491855
FMO2-MP2: Total energy	-83055.054396

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
-16.34	-8.805	3.132	-4.801	-5.865	0.032

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.098 / q_NPA : 0.052

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	10	ARG	1	0.979	0.975	2.254	-14.631	-7.916	3.123	-4.642	-5.196	0.032
4	A	11	ASP	-1	-0.822	-0.902	3.792	-3.972	-3.219	0.010	-0.154	-0.609	0.000
5	A	12	PHE	0	0.028	-0.009	5.151	-0.068	-0.001	-0.001	-0.005	-0.060	0.000
6	A	13	ARG	1	0.967	0.993	7.473	0.739	0.739	0.000	0.000	0.000	0.000
7	A	14	GLY	0	0.058	0.032	7.749	0.068	0.068	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.810	0.893	6.874	-0.526	-0.526	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.834	-0.914	9.894	0.001	0.001	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.007	0.009	12.050	0.061	0.061	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.935	0.961	6.025	1.804	1.804	0.000	0.000	0.000	0.000
12	A	19	LEU	0	0.004	0.013	13.479	0.039	0.039	0.000	0.000	0.000	0.000
13	A	20	PHE	0	0.035	0.030	15.949	0.038	0.038	0.000	0.000	0.000	0.000
14	A	21	ASN	0	-0.043	-0.028	16.163	0.049	0.049	0.000	0.000	0.000	0.000
15	A	22	SER	0	0.019	-0.009	16.437	0.030	0.030	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.916	-0.955	19.179	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	24	GLN	0	-0.001	0.013	21.608	0.007	0.007	0.000	0.000	0.000	0.000
18	A	25	TYR	0	-0.038	-0.008	22.304	0.020	0.020	0.000	0.000	0.000	0.000
19	A	26	ASN	0	-0.078	-0.070	21.677	0.025	0.025	0.000	0.000	0.000	0.000
20	A	27	TYR	0	0.032	0.025	24.994	0.013	0.013	0.000	0.000	0.000	0.000
21	A	28	ASN	0	0.015	0.025	27.367	0.016	0.016	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.032	-0.003	28.189	0.009	0.009	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.021	-0.005	29.274	0.009	0.009	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.031	-0.034	31.032	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	32	ASN	0	0.002	0.015	31.384	0.007	0.007	0.000	0.000	0.000	0.000
26	A	33	GLY	0	-0.007	0.014	32.058	0.000	0.000	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.880	-0.942	32.908	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.118	-0.054	34.163	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	36	SER	0	0.003	-0.014	35.753	0.003	0.003	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.044	-0.023	37.563	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	38	TRP	0	-0.009	-0.009	34.266	0.001	0.001	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.029	-0.020	40.942	0.000	0.000	0.000	0.000	0.000	0.000
33	A	40	TYR	0	0.041	0.016	37.803	0.001	0.001	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.021	0.006	44.381	0.001	0.001	0.000	0.000	0.000	0.000
35	A	42	TYR	0	0.017	-0.017	41.749	0.001	0.001	0.000	0.000	0.000	0.000
36	A	43	TYR	0	-0.010	-0.034	48.452	0.002	0.002	0.000	0.000	0.000	0.000
37	A	44	SER	0	0.007	-0.006	51.344	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.830	-0.875	52.464	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	46	GLY	0	0.010	0.014	49.265	0.000	0.000	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.072	-0.051	47.648	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.002	-0.014	43.810	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.031	-0.008	46.340	0.000	0.000	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.013	0.005	41.125	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	51	ILE	0	-0.044	-0.021	44.596	0.002	0.002	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.001	-0.001	38.481	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.884	0.945	41.587	0.043	0.043	0.000	0.000	0.000	0.000
47	A	54	ASN	0	-0.007	0.016	37.479	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.083	0.038	39.011	0.004	0.004	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.085	0.048	37.206	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	57	TYR	0	0.037	0.025	38.416	0.001	0.001	0.000	0.000	0.000	0.000
51	A	58	LYS	1	0.851	0.900	40.146	0.033	0.033	0.000	0.000	0.000	0.000
52	A	59	VAL	0	0.019	0.024	40.002	0.001	0.001	0.000	0.000	0.000	0.000
53	A	60	GLY	0	0.054	0.014	42.849	0.000	0.000	0.000	0.000	0.000	0.000
54	A	61	ILE	0	-0.041	-0.007	44.820	0.001	0.001	0.000	0.000	0.000	0.000
55	A	62	SER	0	0.044	0.009	47.502	0.000	0.000	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.797	-0.848	49.012	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.017	-0.014	52.267	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	PHE	0	-0.001	0.012	48.456	0.000	0.000	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.996	0.983	54.186	0.029	0.029	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.033	0.029	56.533	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.026	-0.006	54.219	0.001	0.001	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.946	0.984	58.434	0.029	0.029	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.880	-0.928	61.366	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	101	GLY	0	-0.006	0.002	62.215	0.001	0.001	0.000	0.000	0.000	0.000
65	A	102	SER	0	-0.037	-0.028	63.230	0.000	0.000	0.000	0.000	0.000	0.000
66	A	103	GLY	0	-0.057	-0.055	59.549	0.000	0.000	0.000	0.000	0.000	0.000
67	A	104	ALA	0	0.007	0.021	55.187	0.000	0.000	0.000	0.000	0.000	0.000
68	A	105	LYS	1	0.905	0.945	56.591	0.033	0.033	0.000	0.000	0.000	0.000
69	A	106	PRO	0	0.002	0.021	52.885	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.830	0.894	51.764	0.039	0.039	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.023	0.028	48.197	0.000	0.000	0.000	0.000	0.000	0.000
72	A	109	ILE	0	0.018	0.012	46.442	0.000	0.000	0.000	0.000	0.000	0.000
73	A	110	GLN	0	0.014	0.024	39.449	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	111	ILE	0	-0.047	-0.017	42.004	0.000	0.000	0.000	0.000	0.000	0.000
75	A	112	ILE	0	0.004	0.001	35.977	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	113	PHE	0	0.004	0.005	37.273	0.003	0.003	0.000	0.000	0.000	0.000
77	A	114	SER	0	0.071	0.034	32.850	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	115	PRO	0	0.043	0.008	29.044	0.006	0.006	0.000	0.000	0.000	0.000
79	A	116	SER	0	0.008	0.008	31.766	0.001	0.001	0.000	0.000	0.000	0.000
80	A	117	VAL	0	0.005	0.022	32.888	0.006	0.006	0.000	0.000	0.000	0.000
81	A	118	ASN	0	0.017	0.001	35.521	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	119	VAL	0	0.066	0.029	36.311	0.004	0.004	0.000	0.000	0.000	0.000
83	A	120	ARG	1	0.941	0.969	39.013	0.052	0.052	0.000	0.000	0.000	0.000
84	A	121	THR	0	-0.077	-0.044	40.978	0.003	0.003	0.000	0.000	0.000	0.000
85	A	122	ILE	0	-0.015	0.006	39.460	0.002	0.002	0.000	0.000	0.000	0.000
86	A	123	LYS	1	0.848	0.946	43.741	0.040	0.040	0.000	0.000	0.000	0.000
87	A	124	MET	0	-0.026	-0.017	47.276	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	125	ALA	0	0.061	0.042	49.384	0.001	0.001	0.000	0.000	0.000	0.000
89	A	126	LYS	1	0.928	0.959	52.469	0.036	0.036	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.102	-0.043	54.488	0.001	0.001	0.000	0.000	0.000	0.000
91	A	128	ASN	0	0.002	-0.020	56.858	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	129	ALA	0	0.083	0.027	58.631	0.000	0.000	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.035	-0.013	60.121	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	131	SER	0	0.015	-0.014	61.989	0.001	0.001	0.000	0.000	0.000	0.000
95	A	132	VAL	0	-0.049	-0.011	61.762	0.000	0.000	0.000	0.000	0.000	0.000
96	A	133	PRO	0	-0.098	0.063	59.871	0.000	0.000	0.000	0.000	0.000	0.000
97	A	134	ASP	-1	-0.886	-0.917	58.423	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	135	GLU	-1	-0.867	-0.916	61.182	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	136	TYR	0	-0.001	-0.001	64.532	0.001	0.001	0.000	0.000	0.000	0.000
100	A	137	LEU	0	0.059	0.015	63.285	0.000	0.000	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.023	-0.017	64.620	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	139	ARG	1	0.842	0.912	64.370	0.022	0.022	0.000	0.000	0.000	0.000
103	A	140	SER	0	0.004	0.023	60.324	0.000	0.000	0.000	0.000	0.000	0.000
104	A	141	HIS	0	0.030	0.022	54.081	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	PRO	0	-0.028	-0.021	55.818	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	TRP	0	-0.021	-0.031	50.675	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.867	-0.924	51.071	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	145	ALA	0	-0.017	-0.012	46.978	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	146	THR	0	0.007	-0.007	46.127	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	147	GLY	0	0.043	0.018	42.204	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	148	ILE	0	-0.029	-0.023	41.320	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	149	LYS	1	0.951	0.974	42.487	0.042	0.042	0.000	0.000	0.000	0.000
113	A	150	TYR	0	-0.028	-0.001	38.729	0.000	0.000	0.000	0.000	0.000	0.000
114	A	151	ARG	1	0.915	0.958	37.028	0.071	0.071	0.000	0.000	0.000	0.000
115	A	152	LYS	1	0.923	0.955	31.945	0.089	0.089	0.000	0.000	0.000	0.000
116	A	153	ILE	0	0.044	0.039	31.139	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	154	LYS	1	0.920	0.949	27.543	0.127	0.127	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.876	0.938	23.676	0.191	0.191	0.000	0.000	0.000	0.000
119	A	156	ASP	-1	-0.806	-0.898	20.948	-0.234	-0.234	0.000	0.000	0.000	0.000
120	A	157	GLY	0	-0.029	-0.008	22.024	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	158	GLU	-1	-0.734	-0.832	22.147	-0.196	-0.196	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.092	-0.060	24.775	0.009	0.009	0.000	0.000	0.000	0.000
123	A	160	VAL	0	0.060	0.024	26.361	0.000	0.000	0.000	0.000	0.000	0.000
124	A	161	GLY	0	0.028	0.004	28.855	0.006	0.006	0.000	0.000	0.000	0.000
125	A	162	TYR	0	-0.080	-0.026	32.584	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	163	SER	0	0.004	-0.016	35.832	0.004	0.004	0.000	0.000	0.000	0.000
127	A	164	HIS	0	0.004	0.005	38.612	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	165	TYR	0	-0.045	-0.036	42.305	0.000	0.000	0.000	0.000	0.000	0.000
129	A	166	PHE	0	-0.029	-0.023	44.311	0.002	0.002	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.822	-0.895	48.076	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	168	LEU	0	-0.057	-0.034	50.721	0.001	0.001	0.000	0.000	0.000	0.000
132	A	169	PRO	0	0.051	0.040	53.971	0.000	0.000	0.000	0.000	0.000	0.000
133	A	170	HIS	0	0.034	0.010	55.933	0.000	0.000	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.905	-0.965	58.989	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	172	TYR	0	0.006	0.011	58.805	0.001	0.001	0.000	0.000	0.000	0.000
136	A	173	ASN	0	-0.010	-0.007	59.183	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	SER	0	-0.026	-0.034	57.177	0.000	0.000	0.000	0.000	0.000	0.000
138	A	175	ILE	0	0.019	0.016	52.168	0.000	0.000	0.000	0.000	0.000	0.000
139	A	176	SER	0	-0.028	-0.009	54.758	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	177	LEU	0	-0.005	-0.006	48.322	0.000	0.000	0.000	0.000	0.000	0.000
141	A	178	ALA	0	0.024	0.009	50.260	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	VAL	0	-0.016	-0.002	44.812	0.000	0.000	0.000	0.000	0.000	0.000
143	A	180	SER	0	0.021	0.002	45.271	0.001	0.001	0.000	0.000	0.000	0.000
144	A	181	GLY	0	0.002	0.008	41.588	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	182	VAL	0	-0.011	-0.012	40.783	0.001	0.001	0.000	0.000	0.000	0.000
146	A	183	HIS	1	0.820	0.904	33.061	0.059	0.059	0.000	0.000	0.000	0.000
147	A	184	LYS	1	0.821	0.902	30.161	0.094	0.094	0.000	0.000	0.000	0.000
148	A	185	ASN	0	-0.004	-0.013	35.400	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	186	PRO	0	0.006	0.019	31.635	0.001	0.001	0.000	0.000	0.000	0.000
150	A	187	SER	0	0.003	-0.004	33.592	0.001	0.001	0.000	0.000	0.000	0.000
151	A	188	SER	0	0.022	0.016	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	189	TYR	0	-0.017	-0.022	38.109	0.003	0.003	0.000	0.000	0.000	0.000
153	A	190	ASN	0	0.011	0.006	40.008	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.057	0.030	40.095	0.002	0.002	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.017	0.019	43.010	0.001	0.001	0.000	0.000	0.000	0.000
156	A	193	SER	0	-0.032	-0.026	45.204	0.002	0.002	0.000	0.000	0.000	0.000
157	A	194	ALA	0	-0.007	-0.014	47.897	0.000	0.000	0.000	0.000	0.000	0.000
158	A	195	HIS	0	0.049	0.017	44.887	0.000	0.000	0.000	0.000	0.000	0.000
159	A	196	ASN	0	0.003	0.021	42.755	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	197	VAL	0	0.025	0.018	45.618	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	198	MET	0	0.032	0.010	48.125	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	199	ASP	-1	-0.843	-0.915	43.246	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	200	VAL	0	-0.040	-0.015	43.702	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	201	PHE	0	-0.002	0.013	45.509	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	202	GLN	0	0.042	0.031	45.943	0.000	0.000	0.000	0.000	0.000	0.000
166	A	203	SER	0	-0.083	-0.060	42.541	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	204	CYS	0	-0.109	-0.060	44.318	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	205	ASP	-1	-0.892	-0.942	47.152	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.052	-0.026	42.598	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	207	ALA	0	-0.039	0.003	42.649	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	208	LEU	0	0.026	0.026	39.891	0.001	0.001	0.000	0.000	0.000	0.000
172	A	209	ARG	1	0.794	0.839	42.508	0.035	0.035	0.000	0.000	0.000	0.000
173	A	210	PHE	0	-0.007	-0.001	40.073	0.001	0.001	0.000	0.000	0.000	0.000
174	A	211	CYS	0	-0.080	-0.036	44.182	0.000	0.000	0.000	0.000	0.000	0.000
175	A	212	ASN	0	0.033	0.023	42.556	0.002	0.002	0.000	0.000	0.000	0.000
176	A	213	ARG	1	0.844	0.922	45.598	0.041	0.041	0.000	0.000	0.000	0.000
177	A	214	TYR	0	0.021	0.005	41.335	0.000	0.000	0.000	0.000	0.000	0.000
178	A	215	TRP	0	0.013	-0.016	45.569	0.002	0.002	0.000	0.000	0.000	0.000
179	A	216	ALA	0	0.024	0.014	44.946	0.001	0.001	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.732	-0.845	40.329	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	218	LEU	0	0.015	0.016	38.646	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	219	GLU	-1	-0.821	-0.907	39.248	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	220	LEU	0	0.000	0.009	39.525	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	221	VAL	0	0.041	0.007	34.704	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	222	ASN	0	-0.012	-0.006	35.173	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	223	HIS	0	-0.001	-0.009	35.431	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	224	TYR	0	-0.003	0.003	37.293	0.001	0.001	0.000	0.000	0.000	0.000
188	A	225	ILE	0	-0.018	-0.005	33.133	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	226	SER	0	-0.013	-0.023	30.926	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	227	PRO	0	-0.049	-0.009	30.311	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	228	ASN	0	-0.064	-0.035	30.788	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	ALA	0	-0.027	-0.001	27.527	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	230	TYR	0	-0.001	0.002	29.534	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	231	PRO	0	-0.042	-0.018	31.184	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	232	TYR	0	-0.045	-0.062	32.371	0.009	0.009	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.018	-0.009	34.020	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	234	ASP	-1	-0.773	-0.855	36.567	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	235	ILE	0	0.006	-0.006	38.643	0.000	0.000	0.000	0.000	0.000	0.000
199	A	236	ASN	0	-0.077	-0.029	38.474	0.005	0.005	0.000	0.000	0.000	0.000
200	A	237	ASN	0	-0.036	-0.014	36.849	0.000	0.000	0.000	0.000	0.000	0.000
201	A	238	HIS	0	0.017	0.013	32.959	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	239	SER	0	-0.028	-0.018	30.672	0.003	0.003	0.000	0.000	0.000	0.000
203	A	240	TYR	0	-0.055	-0.046	30.243	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.059	0.018	28.767	0.005	0.005	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.037	-0.030	22.985	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	243	ALA	0	-0.016	0.013	21.453	0.010	0.010	0.000	0.000	0.000	0.000
207	A	244	LEU	0	-0.028	-0.020	20.370	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	245	SER	0	-0.154	-0.101	19.220	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	246	ASN	0	0.010	0.009	15.269	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)