FMO DATABASE

FMODB ID: 4L9GN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2369587.406325
FMO2-HF: Nuclear repulsion	2286778.197181
FMO2-HF: Total energy	-82809.209144
FMO2-MP2: Total energy	-83053.855099

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.
-17.918	-13.088	7.727	-5.621	-6.935	0.043

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 : 0.055

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	0.945	0.953	2.009	-15.187	-11.217	7.705	-5.522	-6.153	0.042
4	A	11	ASP	-1	-0.858	-0.914	3.665	-4.507	-3.714	0.023	-0.093	-0.723	0.001
5	A	12	PHE	0	0.047	-0.011	5.230	-0.190	-0.123	-0.001	-0.006	-0.059	0.000
6	A	13	ARG	1	1.026	1.033	8.651	0.384	0.384	0.000	0.000	0.000	0.000
7	A	14	GLY	0	0.023	0.008	7.700	0.029	0.029	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.829	0.913	7.178	-0.352	-0.352	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.845	-0.924	9.847	0.032	0.032	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.021	0.005	12.007	0.047	0.047	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.926	0.951	6.365	1.638	1.638	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.013	-0.002	13.430	0.029	0.029	0.000	0.000	0.000	0.000
13	A	20	PHE	0	0.049	0.044	15.898	0.036	0.036	0.000	0.000	0.000	0.000
14	A	21	ASN	0	0.021	0.011	16.428	0.050	0.050	0.000	0.000	0.000	0.000
15	A	22	SER	0	0.005	-0.015	16.544	0.025	0.025	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.910	-0.954	19.210	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	24	GLN	0	-0.001	0.012	21.607	0.007	0.007	0.000	0.000	0.000	0.000
18	A	25	TYR	0	-0.036	-0.007	22.294	0.018	0.018	0.000	0.000	0.000	0.000
19	A	26	ASN	0	-0.078	-0.072	21.597	0.023	0.023	0.000	0.000	0.000	0.000
20	A	27	TYR	0	0.040	0.029	25.028	0.013	0.013	0.000	0.000	0.000	0.000
21	A	28	ASN	0	0.044	0.036	27.406	0.017	0.017	0.000	0.000	0.000	0.000
22	A	29	SER	0	-0.017	-0.019	28.270	0.009	0.009	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.030	-0.015	29.324	0.008	0.008	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.034	-0.041	31.066	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.003	0.011	31.765	0.007	0.007	0.000	0.000	0.000	0.000
26	A	33	GLY	0	-0.013	0.017	32.099	0.001	0.001	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.887	-0.948	32.942	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.089	-0.032	34.199	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.005	-0.040	35.786	0.003	0.003	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.044	-0.018	37.599	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	38	TRP	0	-0.002	-0.004	34.315	0.001	0.001	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.025	-0.020	40.977	0.000	0.000	0.000	0.000	0.000	0.000
33	A	40	TYR	0	0.022	0.007	38.207	0.001	0.001	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.025	0.009	44.414	0.000	0.000	0.000	0.000	0.000	0.000
35	A	42	TYR	0	0.019	-0.009	41.803	0.001	0.001	0.000	0.000	0.000	0.000
36	A	43	TYR	0	-0.003	-0.020	48.483	0.002	0.002	0.000	0.000	0.000	0.000
37	A	44	SER	0	0.003	-0.009	51.374	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.849	-0.911	52.395	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	46	GLY	0	0.011	0.015	49.295	0.000	0.000	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.072	-0.029	47.679	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	48	VAL	0	0.005	-0.011	43.728	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.027	-0.008	46.303	0.000	0.000	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.011	0.002	41.173	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	51	ILE	0	-0.052	-0.024	44.604	0.002	0.002	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.012	-0.005	38.496	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.890	0.961	41.596	0.043	0.043	0.000	0.000	0.000	0.000
47	A	54	ASN	0	0.009	0.032	37.451	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.074	0.029	39.035	0.004	0.004	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.103	0.063	36.976	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	57	TYR	0	0.031	0.024	38.455	0.001	0.001	0.000	0.000	0.000	0.000
51	A	58	LYS	1	0.884	0.926	40.181	0.035	0.035	0.000	0.000	0.000	0.000
52	A	59	VAL	0	0.030	0.024	40.107	0.002	0.002	0.000	0.000	0.000	0.000
53	A	60	GLY	0	0.025	-0.001	42.884	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	61	ILE	0	-0.035	-0.013	44.899	0.001	0.001	0.000	0.000	0.000	0.000
55	A	62	SER	0	0.006	-0.006	47.537	0.000	0.000	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.763	-0.859	49.004	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.004	-0.008	52.303	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	PHE	0	-0.012	0.004	48.409	0.000	0.000	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.993	0.979	54.220	0.028	0.028	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.016	0.029	56.567	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.040	-0.011	54.329	0.001	0.001	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.977	0.996	58.414	0.028	0.028	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.892	-0.903	61.324	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	101	GLY	0	0.003	-0.003	62.214	0.001	0.001	0.000	0.000	0.000	0.000
65	A	102	SER	0	-0.032	-0.058	63.219	0.000	0.000	0.000	0.000	0.000	0.000
66	A	103	GLY	0	-0.081	-0.062	59.526	0.000	0.000	0.000	0.000	0.000	0.000
67	A	104	ALA	0	0.020	0.024	55.255	0.000	0.000	0.000	0.000	0.000	0.000
68	A	105	LYS	1	0.949	0.972	56.618	0.033	0.033	0.000	0.000	0.000	0.000
69	A	106	PRO	0	-0.005	0.019	52.889	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.838	0.907	51.780	0.040	0.040	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.018	0.024	48.195	0.000	0.000	0.000	0.000	0.000	0.000
72	A	109	ILE	0	0.022	0.016	46.487	0.000	0.000	0.000	0.000	0.000	0.000
73	A	110	GLN	0	0.022	0.024	39.181	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	111	ILE	0	-0.048	-0.012	42.023	0.000	0.000	0.000	0.000	0.000	0.000
75	A	112	ILE	0	0.002	0.002	36.043	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	113	PHE	0	0.011	0.005	37.288	0.003	0.003	0.000	0.000	0.000	0.000
77	A	114	SER	0	0.069	0.031	32.797	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	115	PRO	0	0.012	-0.009	29.081	0.006	0.006	0.000	0.000	0.000	0.000
79	A	116	SER	0	-0.035	-0.021	31.797	0.000	0.000	0.000	0.000	0.000	0.000
80	A	117	VAL	0	0.004	0.020	32.920	0.006	0.006	0.000	0.000	0.000	0.000
81	A	118	ASN	0	0.015	0.002	35.550	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	119	VAL	0	0.066	0.036	36.407	0.005	0.005	0.000	0.000	0.000	0.000
83	A	120	ARG	1	0.945	0.967	39.039	0.061	0.061	0.000	0.000	0.000	0.000
84	A	121	THR	0	-0.085	-0.050	41.001	0.003	0.003	0.000	0.000	0.000	0.000
85	A	122	ILE	0	-0.012	0.006	39.592	0.002	0.002	0.000	0.000	0.000	0.000
86	A	123	LYS	1	0.860	0.947	43.769	0.043	0.043	0.000	0.000	0.000	0.000
87	A	124	MET	0	-0.030	-0.018	47.306	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	125	ALA	0	0.061	0.043	49.414	0.001	0.001	0.000	0.000	0.000	0.000
89	A	126	LYS	1	0.935	0.961	51.905	0.039	0.039	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.154	-0.282	54.519	0.001	0.001	0.000	0.000	0.000	0.000
91	A	128	ASN	0	0.069	-0.001	56.923	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	129	ALA	0	0.047	0.029	58.661	0.000	0.000	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.044	-0.019	60.154	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	131	SER	0	0.030	-0.020	62.022	0.001	0.001	0.000	0.000	0.000	0.000
95	A	132	VAL	0	-0.054	-0.009	61.858	0.000	0.000	0.000	0.000	0.000	0.000
96	A	133	PRO	0	-0.182	0.305	59.713	0.000	0.000	0.000	0.000	0.000	0.000
97	A	134	ASP	-1	-0.921	-0.952	58.266	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	135	GLU	-1	-0.891	-0.937	61.210	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	136	TYR	0	-0.002	-0.004	64.560	0.001	0.001	0.000	0.000	0.000	0.000
100	A	137	LEU	0	0.036	0.012	63.186	0.000	0.000	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.008	-0.010	64.649	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	139	ARG	1	0.897	0.954	64.283	0.024	0.024	0.000	0.000	0.000	0.000
103	A	140	SER	0	0.006	0.012	60.423	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	141	HIS	0	0.041	0.027	54.092	0.002	0.002	0.000	0.000	0.000	0.000
105	A	142	PRO	0	-0.031	-0.020	55.663	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	TRP	0	-0.040	-0.040	50.398	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.857	-0.918	51.197	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	145	ALA	0	-0.010	-0.011	46.958	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	146	THR	0	-0.013	-0.013	46.002	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	147	GLY	0	0.054	0.023	42.234	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	148	ILE	0	-0.021	-0.018	41.344	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	149	LYS	1	0.942	0.969	42.507	0.046	0.046	0.000	0.000	0.000	0.000
113	A	150	TYR	0	-0.041	-0.006	38.787	0.000	0.000	0.000	0.000	0.000	0.000
114	A	151	ARG	1	0.935	0.969	36.923	0.073	0.073	0.000	0.000	0.000	0.000
115	A	152	LYS	1	0.918	0.951	31.740	0.101	0.101	0.000	0.000	0.000	0.000
116	A	153	ILE	0	0.042	0.033	31.161	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	154	LYS	1	0.930	0.953	27.595	0.126	0.126	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.918	0.963	25.104	0.169	0.169	0.000	0.000	0.000	0.000
119	A	156	ASP	-1	-0.850	-0.917	20.861	-0.250	-0.250	0.000	0.000	0.000	0.000
120	A	157	GLY	0	-0.051	-0.022	22.044	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	158	GLU	-1	-0.753	-0.852	22.112	-0.205	-0.205	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.104	-0.064	24.799	0.011	0.011	0.000	0.000	0.000	0.000
123	A	160	VAL	0	0.056	0.022	26.432	0.000	0.000	0.000	0.000	0.000	0.000
124	A	161	GLY	0	0.027	0.003	28.885	0.007	0.007	0.000	0.000	0.000	0.000
125	A	162	TYR	0	-0.075	-0.025	32.613	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	163	SER	0	0.010	-0.012	35.859	0.004	0.004	0.000	0.000	0.000	0.000
127	A	164	HIS	0	0.014	0.012	38.639	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	165	TYR	0	0.005	0.004	42.332	0.001	0.001	0.000	0.000	0.000	0.000
129	A	166	PHE	0	-0.030	-0.024	44.338	0.001	0.001	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.879	-0.943	48.102	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	168	LEU	0	-0.067	-0.038	50.747	0.001	0.001	0.000	0.000	0.000	0.000
132	A	169	PRO	0	0.050	0.029	53.998	0.000	0.000	0.000	0.000	0.000	0.000
133	A	170	HIS	0	0.012	0.003	56.273	0.001	0.001	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.901	-0.951	59.015	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	172	TYR	0	0.009	0.010	58.805	0.001	0.001	0.000	0.000	0.000	0.000
136	A	173	ASN	0	-0.022	-0.024	59.213	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	SER	0	-0.050	-0.050	57.205	0.000	0.000	0.000	0.000	0.000	0.000
138	A	175	ILE	0	0.026	0.018	52.403	0.000	0.000	0.000	0.000	0.000	0.000
139	A	176	SER	0	-0.017	0.004	54.791	0.000	0.000	0.000	0.000	0.000	0.000
140	A	177	LEU	0	-0.009	-0.009	48.514	0.000	0.000	0.000	0.000	0.000	0.000
141	A	178	ALA	0	0.035	0.017	50.310	0.000	0.000	0.000	0.000	0.000	0.000
142	A	179	VAL	0	-0.012	-0.001	44.686	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	180	SER	0	-0.027	-0.018	45.299	0.000	0.000	0.000	0.000	0.000	0.000
144	A	181	GLY	0	0.048	0.026	41.621	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	182	VAL	0	-0.003	-0.007	40.698	0.001	0.001	0.000	0.000	0.000	0.000
146	A	183	HIS	1	0.811	0.905	33.061	0.063	0.063	0.000	0.000	0.000	0.000
147	A	184	LYS	1	0.916	0.953	30.188	0.100	0.100	0.000	0.000	0.000	0.000
148	A	185	ASN	0	-0.010	-0.012	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	186	PRO	0	0.001	0.020	31.692	0.000	0.000	0.000	0.000	0.000	0.000
150	A	187	SER	0	0.011	-0.001	33.619	0.001	0.001	0.000	0.000	0.000	0.000
151	A	188	SER	0	0.014	0.011	35.760	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	189	TYR	0	-0.031	-0.049	38.142	0.003	0.003	0.000	0.000	0.000	0.000
153	A	190	ASN	0	0.004	-0.004	40.023	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.044	0.007	40.181	0.002	0.002	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.021	0.018	43.041	0.001	0.001	0.000	0.000	0.000	0.000
156	A	193	SER	0	-0.027	-0.008	45.340	0.002	0.002	0.000	0.000	0.000	0.000
157	A	194	ALA	0	0.010	-0.004	47.910	0.000	0.000	0.000	0.000	0.000	0.000
158	A	195	HIS	0	0.056	0.021	45.122	0.001	0.001	0.000	0.000	0.000	0.000
159	A	196	ASN	0	-0.001	0.041	43.121	0.000	0.000	0.000	0.000	0.000	0.000
160	A	197	VAL	0	0.039	0.026	45.652	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	198	MET	0	0.019	0.004	48.159	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	199	ASP	-1	-0.841	-0.913	43.252	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	200	VAL	0	-0.038	-0.011	43.806	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	201	PHE	0	-0.009	0.011	45.545	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	202	GLN	0	0.047	0.028	45.873	0.000	0.000	0.000	0.000	0.000	0.000
166	A	203	SER	0	-0.081	-0.063	42.583	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	204	CYS	0	-0.112	-0.072	44.279	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	205	ASP	-1	-0.903	-0.941	47.137	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	206	LEU	0	-0.051	-0.027	42.493	0.000	0.000	0.000	0.000	0.000	0.000
170	A	207	ALA	0	-0.060	-0.010	42.597	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	208	LEU	0	0.034	0.034	40.086	0.002	0.002	0.000	0.000	0.000	0.000
172	A	209	ARG	1	0.811	0.868	42.460	0.034	0.034	0.000	0.000	0.000	0.000
173	A	210	PHE	0	-0.009	-0.001	40.211	0.001	0.001	0.000	0.000	0.000	0.000
174	A	211	CYS	0	-0.070	-0.034	44.137	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	212	ASN	0	0.028	0.026	42.262	0.003	0.003	0.000	0.000	0.000	0.000
176	A	213	ARG	1	0.878	0.941	45.556	0.038	0.038	0.000	0.000	0.000	0.000
177	A	214	TYR	0	0.017	0.007	41.161	0.000	0.000	0.000	0.000	0.000	0.000
178	A	215	TRP	0	0.011	-0.013	45.530	0.001	0.001	0.000	0.000	0.000	0.000
179	A	216	ALA	0	0.021	0.012	44.928	0.001	0.001	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.733	-0.830	40.326	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	218	LEU	0	0.018	0.019	38.555	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	219	GLU	-1	-0.829	-0.907	39.212	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	220	LEU	0	-0.012	0.001	39.511	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	221	VAL	0	0.033	0.004	34.713	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	222	ASN	0	-0.003	-0.018	35.135	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	223	HIS	0	0.000	-0.007	35.397	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	224	TYR	0	0.000	0.005	37.273	0.001	0.001	0.000	0.000	0.000	0.000
188	A	225	ILE	0	-0.024	-0.007	33.183	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	226	SER	0	-0.013	-0.011	30.991	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	227	PRO	0	-0.046	-0.007	30.271	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	228	ASN	0	-0.052	-0.027	30.749	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	ALA	0	-0.023	0.002	27.532	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	230	TYR	0	0.000	0.002	29.490	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	231	PRO	0	-0.049	-0.021	31.287	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	232	TYR	0	-0.048	-0.078	32.403	0.009	0.009	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.019	-0.009	34.048	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	234	ASP	-1	-0.774	-0.850	36.594	-0.080	-0.080	0.000	0.000	0.000	0.000
198	A	235	ILE	0	0.004	-0.013	38.670	0.000	0.000	0.000	0.000	0.000	0.000
199	A	236	ASN	0	-0.063	-0.025	38.667	0.004	0.004	0.000	0.000	0.000	0.000
200	A	237	ASN	0	-0.044	-0.024	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	238	HIS	0	0.005	0.005	32.454	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	239	SER	0	-0.044	-0.024	30.644	0.003	0.003	0.000	0.000	0.000	0.000
203	A	240	TYR	0	-0.059	-0.046	30.288	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.053	0.013	28.799	0.004	0.004	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.018	-0.018	23.007	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	243	ALA	0	-0.009	0.018	21.510	0.011	0.011	0.000	0.000	0.000	0.000
207	A	244	LEU	0	-0.029	-0.021	20.403	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	245	SER	0	-0.139	-0.085	19.254	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	246	ASN	0	0.018	0.012	14.521	0.014	0.014	0.000	0.000	0.000	0.000

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