FMO DATABASE

FMODB ID: 9G612

Calculation Name: 5E27-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E27

Chain ID: A

ChEMBL ID:

UniProt ID: P9WG29

Base Structure: X-ray

Registration Date: 2023-06-20

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1894971.01373
FMO2-HF: Nuclear repulsion	1811922.921714
FMO2-HF: Total energy	-83048.092017
FMO2-MP2: Total energy	-83292.06999

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:137:SER)

Summations of interaction energy for fragment #1(A:137: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.
-1.449	1.002	5.134	-3.864	-3.719	-0.01

Interaction energy analysis for fragmet #1(A:137:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.042

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	139	LYS	1	0.934	0.979	2.062	0.286	2.568	1.357	-1.511	-2.127	-0.001
4	A	140	THR	0	-0.042	-0.023	6.059	0.223	0.223	0.000	0.000	0.000	0.000
5	A	141	VAL	0	0.053	0.020	8.310	0.219	0.219	0.000	0.000	0.000	0.000
6	A	142	GLN	0	-0.039	-0.017	10.108	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	143	LEU	0	0.010	0.009	13.373	0.052	0.052	0.000	0.000	0.000	0.000
8	A	144	ASN	0	-0.026	-0.018	15.125	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	145	ASP	-1	-0.798	-0.886	17.988	0.265	0.265	0.000	0.000	0.000	0.000
10	A	146	GLY	0	0.058	0.022	19.796	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	147	GLY	0	-0.041	-0.015	22.706	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	148	LEU	0	-0.044	-0.028	21.517	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	149	VAL	0	-0.013	-0.004	17.910	0.020	0.020	0.000	0.000	0.000	0.000
14	A	150	ARG	1	0.967	0.989	14.385	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	151	THR	0	0.005	-0.002	11.882	0.036	0.036	0.000	0.000	0.000	0.000
16	A	152	VAL	0	-0.063	-0.038	8.248	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	153	HIS	0	0.045	0.022	6.781	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	154	LEU	0	-0.003	-0.004	5.125	-0.601	-0.509	-0.001	-0.007	-0.083	0.000
19	A	155	PRO	0	-0.007	0.009	1.936	-0.050	-0.059	3.744	-2.386	-1.349	-0.008
20	A	156	ALA	0	0.008	-0.012	3.420	-1.703	-1.617	0.034	0.040	-0.160	-0.001
21	A	157	PRO	0	0.003	0.009	5.878	0.977	0.977	0.000	0.000	0.000	0.000
22	A	158	ASN	0	0.009	0.004	7.855	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	159	VAL	0	0.073	0.045	10.193	0.070	0.070	0.000	0.000	0.000	0.000
24	A	160	ALA	0	0.029	0.018	11.840	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	161	GLY	0	0.018	0.012	10.948	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	162	LEU	0	-0.024	-0.018	7.371	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	163	LEU	0	0.026	0.002	9.808	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	164	SER	0	-0.061	-0.031	12.991	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	165	ALA	0	0.014	0.022	9.222	-0.100	-0.100	0.000	0.000	0.000	0.000
30	A	166	ALA	0	-0.087	-0.024	11.164	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	167	GLY	0	0.010	-0.011	12.646	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	168	VAL	0	-0.052	-0.023	15.244	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	169	PRO	0	0.057	0.030	16.433	0.032	0.032	0.000	0.000	0.000	0.000
34	A	170	LEU	0	-0.011	-0.011	17.172	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	171	LEU	0	-0.058	-0.028	19.598	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	172	GLN	0	-0.027	-0.019	23.105	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	173	SER	0	0.028	0.021	26.158	0.005	0.005	0.000	0.000	0.000	0.000
38	A	174	ASP	-1	-0.758	-0.852	21.942	0.230	0.230	0.000	0.000	0.000	0.000
39	A	175	HIS	0	-0.014	-0.001	22.234	0.027	0.027	0.000	0.000	0.000	0.000
40	A	176	VAL	0	0.001	-0.021	16.584	0.001	0.001	0.000	0.000	0.000	0.000
41	A	177	VAL	0	-0.028	0.015	19.083	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	178	PRO	0	0.051	0.013	14.516	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	179	ALA	0	0.055	0.026	17.220	0.001	0.001	0.000	0.000	0.000	0.000
44	A	180	ALA	0	0.082	0.024	15.567	0.074	0.074	0.000	0.000	0.000	0.000
45	A	181	THR	0	-0.037	-0.024	14.432	0.090	0.090	0.000	0.000	0.000	0.000
46	A	182	ALA	0	-0.031	-0.003	13.698	0.035	0.035	0.000	0.000	0.000	0.000
47	A	183	PRO	0	0.042	0.005	9.452	0.143	0.143	0.000	0.000	0.000	0.000
48	A	184	ILE	0	-0.001	0.009	5.880	-0.264	-0.264	0.000	0.000	0.000	0.000
49	A	185	VAL	0	-0.015	-0.018	6.630	0.344	0.344	0.000	0.000	0.000	0.000
50	A	186	GLU	-1	-0.790	-0.887	6.988	0.109	0.109	0.000	0.000	0.000	0.000
51	A	187	GLY	0	-0.025	-0.018	8.723	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	188	MET	0	-0.057	0.010	9.421	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	189	GLN	0	-0.024	-0.020	12.497	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	190	ILE	0	0.004	0.004	11.294	0.056	0.056	0.000	0.000	0.000	0.000
55	A	191	GLN	0	-0.030	-0.017	15.678	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	192	VAL	0	0.028	0.013	17.397	0.020	0.020	0.000	0.000	0.000	0.000
57	A	193	THR	0	-0.034	-0.009	20.167	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	194	ARG	1	0.711	0.827	17.876	-0.264	-0.264	0.000	0.000	0.000	0.000
59	A	195	ASN	0	0.033	0.026	24.813	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	196	ARG	1	0.842	0.900	22.046	-0.189	-0.189	0.000	0.000	0.000	0.000
61	A	197	ILE	0	0.056	0.037	29.200	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	198	LYS	1	0.908	0.947	30.283	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	199	LYS	1	0.950	0.992	33.041	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	200	VAL	0	0.014	0.012	35.234	0.001	0.001	0.000	0.000	0.000	0.000
65	A	201	THR	0	-0.029	-0.019	37.773	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	202	GLU	-1	-0.872	-0.921	40.964	0.050	0.050	0.000	0.000	0.000	0.000
67	A	203	ARG	1	0.894	0.957	43.839	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	204	LEU	0	0.001	-0.004	46.793	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	205	PRO	0	0.036	0.012	49.783	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	206	LEU	0	-0.019	0.000	53.115	0.002	0.002	0.000	0.000	0.000	0.000
71	A	207	PRO	0	0.017	0.010	55.047	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	208	PRO	0	0.002	0.007	58.285	0.000	0.000	0.000	0.000	0.000	0.000
73	A	209	ASN	0	0.000	0.002	60.376	0.001	0.001	0.000	0.000	0.000	0.000
74	A	210	ALA	0	0.012	0.003	62.710	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	211	ARG	1	0.882	0.931	65.967	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	212	ARG	1	0.914	0.956	68.918	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	213	VAL	0	-0.032	-0.017	71.710	0.000	0.000	0.000	0.000	0.000	0.000
78	A	214	GLU	-1	-0.940	-0.970	75.395	0.019	0.019	0.000	0.000	0.000	0.000
79	A	215	ASP	-1	-0.811	-0.920	78.329	0.016	0.016	0.000	0.000	0.000	0.000
80	A	216	PRO	0	-0.023	0.005	80.834	0.000	0.000	0.000	0.000	0.000	0.000
81	A	217	GLU	-1	-0.958	-0.981	83.581	0.014	0.014	0.000	0.000	0.000	0.000
82	A	218	MET	0	-0.106	-0.052	78.482	0.000	0.000	0.000	0.000	0.000	0.000
83	A	219	ASN	0	-0.002	-0.020	81.112	0.000	0.000	0.000	0.000	0.000	0.000
84	A	220	MET	0	-0.015	0.001	78.074	0.001	0.001	0.000	0.000	0.000	0.000
85	A	221	SER	0	-0.081	-0.050	76.526	0.001	0.001	0.000	0.000	0.000	0.000
86	A	222	ARG	1	0.912	0.962	75.789	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	223	GLU	-1	-0.870	-0.948	70.872	0.023	0.023	0.000	0.000	0.000	0.000
88	A	224	VAL	0	-0.022	-0.019	73.172	0.000	0.000	0.000	0.000	0.000	0.000
89	A	225	VAL	0	-0.043	-0.028	68.037	0.000	0.000	0.000	0.000	0.000	0.000
90	A	226	GLU	-1	-0.881	-0.921	71.091	0.017	0.017	0.000	0.000	0.000	0.000
91	A	227	ASP	-1	-0.845	-0.937	69.527	0.018	0.018	0.000	0.000	0.000	0.000
92	A	228	PRO	0	-0.043	0.007	66.039	0.001	0.001	0.000	0.000	0.000	0.000
93	A	229	GLY	0	0.084	0.033	65.145	0.001	0.001	0.000	0.000	0.000	0.000
94	A	230	VAL	0	-0.100	-0.051	61.312	0.000	0.000	0.000	0.000	0.000	0.000
95	A	231	PRO	0	-0.005	-0.007	58.119	0.001	0.001	0.000	0.000	0.000	0.000
96	A	232	GLY	0	0.049	0.035	57.018	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	233	THR	0	-0.094	-0.058	51.029	0.001	0.001	0.000	0.000	0.000	0.000
98	A	234	GLN	0	-0.038	-0.039	50.132	0.000	0.000	0.000	0.000	0.000	0.000
99	A	235	ASP	-1	-0.804	-0.906	45.073	0.037	0.037	0.000	0.000	0.000	0.000
100	A	236	VAL	0	-0.006	0.005	45.230	0.001	0.001	0.000	0.000	0.000	0.000
101	A	237	THR	0	-0.039	-0.014	39.819	0.001	0.001	0.000	0.000	0.000	0.000
102	A	238	PHE	0	0.064	0.019	40.330	0.000	0.000	0.000	0.000	0.000	0.000
103	A	239	ALA	0	-0.043	-0.024	37.648	0.003	0.003	0.000	0.000	0.000	0.000
104	A	240	VAL	0	0.015	-0.010	35.005	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	241	ALA	0	0.006	0.003	34.013	0.006	0.006	0.000	0.000	0.000	0.000
106	A	242	GLU	-1	-0.833	-0.943	30.144	0.098	0.098	0.000	0.000	0.000	0.000
107	A	243	VAL	0	-0.003	-0.008	28.865	0.011	0.011	0.000	0.000	0.000	0.000
108	A	244	ASN	0	-0.036	-0.031	25.504	0.007	0.007	0.000	0.000	0.000	0.000
109	A	245	GLY	0	0.010	0.018	27.251	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	246	VAL	0	0.001	0.018	29.004	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	247	GLU	-1	-0.839	-0.914	32.469	0.075	0.075	0.000	0.000	0.000	0.000
112	A	248	THR	0	-0.093	-0.054	33.888	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	249	GLY	0	0.047	0.023	36.801	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	250	ARG	1	0.770	0.866	38.037	-0.058	-0.058	0.000	0.000	0.000	0.000
115	A	251	LEU	0	0.015	0.014	40.412	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	252	PRO	0	0.001	0.019	42.001	0.002	0.002	0.000	0.000	0.000	0.000
117	A	253	VAL	0	-0.051	-0.044	40.598	0.001	0.001	0.000	0.000	0.000	0.000
118	A	254	ALA	0	-0.011	-0.006	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	255	ASN	0	0.002	-0.005	45.588	0.002	0.002	0.000	0.000	0.000	0.000
120	A	256	VAL	0	0.000	0.024	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	257	VAL	0	0.036	0.015	48.757	0.000	0.000	0.000	0.000	0.000	0.000
122	A	258	VAL	0	-0.058	-0.023	48.671	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	259	THR	0	-0.019	-0.015	51.706	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	260	PRO	0	0.022	0.007	55.170	0.001	0.001	0.000	0.000	0.000	0.000
125	A	261	ALA	0	0.015	0.017	57.713	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	262	HIS	0	-0.055	-0.023	59.895	0.000	0.000	0.000	0.000	0.000	0.000
127	A	263	GLU	-1	-0.842	-0.926	63.638	0.020	0.020	0.000	0.000	0.000	0.000
128	A	264	ALA	0	0.022	0.032	65.457	0.000	0.000	0.000	0.000	0.000	0.000
129	A	265	VAL	0	-0.045	-0.024	67.123	0.000	0.000	0.000	0.000	0.000	0.000
130	A	266	VAL	0	-0.010	-0.014	68.139	0.000	0.000	0.000	0.000	0.000	0.000
131	A	267	ARG	1	0.850	0.918	71.178	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	268	VAL	0	0.008	-0.004	72.947	0.000	0.000	0.000	0.000	0.000	0.000
133	A	269	GLY	0	0.015	0.005	75.610	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	270	THR	0	0.003	-0.012	78.671	0.000	0.000	0.000	0.000	0.000	0.000
135	A	271	LYS	1	0.933	0.995	80.979	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	272	PRO	0	0.051	0.038	84.104	0.000	0.000	0.000	0.000	0.000	0.000
137	A	273	GLY	0	-0.018	0.002	85.721	0.000	0.000	0.000	0.000	0.000	0.000
138	A	274	THR	0	-0.048	-0.057	82.768	0.000	0.000	0.000	0.000	0.000	0.000
139	A	275	GLU	-1	-0.809	-0.908	80.410	0.019	0.019	0.000	0.000	0.000	0.000
140	A	276	VAL	0	-0.026	0.029	77.802	0.000	0.000	0.000	0.000	0.000	0.000
141	A	277	PRO	0	-0.044	-0.009	77.886	0.001	0.001	0.000	0.000	0.000	0.000
142	A	278	PRO	0	-0.003	-0.011	74.101	0.000	0.000	0.000	0.000	0.000	0.000
143	A	279	VAL	0	0.006	0.004	74.927	0.000	0.000	0.000	0.000	0.000	0.000
144	A	280	ILE	0	-0.029	0.001	74.229	0.001	0.001	0.000	0.000	0.000	0.000
145	A	281	ASP	-1	-0.875	-0.949	75.568	0.023	0.023	0.000	0.000	0.000	0.000
146	A	282	GLY	0	0.033	-0.014	74.747	0.000	0.000	0.000	0.000	0.000	0.000
147	A	283	SER	0	0.084	0.028	72.797	0.000	0.000	0.000	0.000	0.000	0.000
148	A	284	ILE	0	-0.028	0.003	74.778	0.000	0.000	0.000	0.000	0.000	0.000
149	A	285	TRP	0	0.002	-0.001	78.135	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	286	ASP	-1	-0.883	-0.935	74.045	0.024	0.024	0.000	0.000	0.000	0.000
151	A	287	ALA	0	-0.027	0.007	77.209	0.000	0.000	0.000	0.000	0.000	0.000
152	A	288	ILE	0	-0.027	-0.013	78.809	0.000	0.000	0.000	0.000	0.000	0.000
153	A	289	ALA	0	0.062	0.053	78.909	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	290	GLY	0	-0.030	-0.031	78.772	0.000	0.000	0.000	0.000	0.000	0.000
155	A	291	CYS	0	-0.172	-0.086	79.417	0.000	0.000	0.000	0.000	0.000	0.000
156	A	292	GLU	-1	-0.898	-0.972	82.806	0.018	0.018	0.000	0.000	0.000	0.000
157	A	293	ALA	0	-0.005	-0.001	82.836	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	294	GLY	0	-0.016	-0.005	80.805	0.000	0.000	0.000	0.000	0.000	0.000
159	A	295	GLY	0	-0.028	-0.011	77.802	0.001	0.001	0.000	0.000	0.000	0.000
160	A	296	ASN	0	-0.021	-0.007	78.130	0.001	0.001	0.000	0.000	0.000	0.000
161	A	297	TRP	0	0.042	0.000	77.377	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	298	ALA	0	0.011	0.011	81.198	0.000	0.000	0.000	0.000	0.000	0.000
163	A	299	ILE	0	-0.089	-0.021	82.983	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	300	ASN	0	0.005	-0.006	85.358	0.000	0.000	0.000	0.000	0.000	0.000
165	A	301	THR	0	-0.019	-0.001	88.826	0.000	0.000	0.000	0.000	0.000	0.000
166	A	302	GLY	0	0.050	0.019	90.073	0.000	0.000	0.000	0.000	0.000	0.000
167	A	303	ASN	0	-0.026	-0.036	91.676	0.000	0.000	0.000	0.000	0.000	0.000
168	A	304	GLY	0	0.011	0.028	94.815	0.000	0.000	0.000	0.000	0.000	0.000
169	A	305	TYR	0	-0.118	-0.054	91.712	0.000	0.000	0.000	0.000	0.000	0.000
170	A	306	TYR	0	-0.029	-0.024	89.575	0.000	0.000	0.000	0.000	0.000	0.000
171	A	307	GLY	0	0.055	0.027	85.414	0.000	0.000	0.000	0.000	0.000	0.000
172	A	308	GLY	0	-0.017	-0.006	82.574	0.000	0.000	0.000	0.000	0.000	0.000
173	A	309	VAL	0	-0.040	-0.027	83.307	0.000	0.000	0.000	0.000	0.000	0.000
174	A	310	GLN	0	0.001	0.013	85.645	0.000	0.000	0.000	0.000	0.000	0.000
175	A	311	PHE	0	0.051	0.047	86.686	0.000	0.000	0.000	0.000	0.000	0.000
176	A	312	ASP	-1	-0.820	-0.882	90.720	0.014	0.014	0.000	0.000	0.000	0.000
177	A	313	GLN	0	-0.042	-0.074	93.567	0.000	0.000	0.000	0.000	0.000	0.000
178	A	314	GLY	0	0.038	0.015	95.437	0.000	0.000	0.000	0.000	0.000	0.000
179	A	315	THR	0	-0.061	-0.060	93.382	0.000	0.000	0.000	0.000	0.000	0.000
180	A	316	TRP	0	0.009	0.026	85.956	0.000	0.000	0.000	0.000	0.000	0.000
181	A	317	GLU	-1	-0.899	-0.939	92.041	0.014	0.014	0.000	0.000	0.000	0.000
182	A	318	ALA	0	-0.047	-0.020	94.686	0.000	0.000	0.000	0.000	0.000	0.000
183	A	319	ASN	0	-0.061	-0.043	91.004	0.000	0.000	0.000	0.000	0.000	0.000
184	A	320	GLY	0	0.033	0.018	90.586	0.000	0.000	0.000	0.000	0.000	0.000
185	A	321	GLY	0	0.074	0.024	88.671	0.000	0.000	0.000	0.000	0.000	0.000
186	A	322	LEU	0	-0.042	-0.016	88.861	0.000	0.000	0.000	0.000	0.000	0.000
187	A	323	ARG	1	0.839	0.942	84.885	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	324	TYR	0	-0.108	-0.092	82.936	0.000	0.000	0.000	0.000	0.000	0.000
189	A	325	ALA	0	0.070	0.030	85.894	0.000	0.000	0.000	0.000	0.000	0.000
190	A	326	PRO	0	-0.006	-0.012	87.902	0.000	0.000	0.000	0.000	0.000	0.000
191	A	327	ARG	1	0.899	0.953	89.332	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	328	ALA	0	0.043	0.032	87.358	0.000	0.000	0.000	0.000	0.000	0.000
193	A	329	ASP	-1	-0.791	-0.899	85.270	0.016	0.016	0.000	0.000	0.000	0.000
194	A	330	LEU	0	-0.074	-0.039	84.517	0.000	0.000	0.000	0.000	0.000	0.000
195	A	331	ALA	0	0.001	0.018	83.292	0.000	0.000	0.000	0.000	0.000	0.000
196	A	332	THR	0	0.013	0.006	77.826	0.000	0.000	0.000	0.000	0.000	0.000
197	A	333	ARG	1	0.922	0.960	73.849	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	334	GLU	-1	-0.880	-0.953	75.122	0.023	0.023	0.000	0.000	0.000	0.000
199	A	335	GLU	-1	-0.774	-0.865	78.420	0.019	0.019	0.000	0.000	0.000	0.000
200	A	336	GLN	0	0.002	-0.017	81.745	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	337	ILE	0	-0.012	-0.001	78.049	0.000	0.000	0.000	0.000	0.000	0.000
202	A	338	ALA	0	0.001	0.015	81.852	0.000	0.000	0.000	0.000	0.000	0.000
203	A	339	VAL	0	-0.041	-0.003	83.202	0.000	0.000	0.000	0.000	0.000	0.000
204	A	340	ALA	0	0.029	0.019	84.694	0.000	0.000	0.000	0.000	0.000	0.000
205	A	341	GLU	-1	-0.859	-0.965	80.413	0.022	0.022	0.000	0.000	0.000	0.000
206	A	342	VAL	0	0.008	0.014	85.347	0.000	0.000	0.000	0.000	0.000	0.000
207	A	343	THR	0	-0.030	-0.032	88.798	0.000	0.000	0.000	0.000	0.000	0.000
208	A	344	ARG	1	0.892	0.958	81.286	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	345	LEU	0	-0.067	-0.017	85.014	0.000	0.000	0.000	0.000	0.000	0.000
210	A	346	ARG	1	0.911	0.973	88.873	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	347	GLN	0	-0.008	-0.012	91.667	0.000	0.000	0.000	0.000	0.000	0.000
212	A	348	GLY	0	0.006	0.008	88.224	0.000	0.000	0.000	0.000	0.000	0.000
213	A	349	TRP	0	-0.022	-0.046	81.215	0.000	0.000	0.000	0.000	0.000	0.000
214	A	350	GLY	0	-0.009	0.001	87.351	0.000	0.000	0.000	0.000	0.000	0.000
215	A	351	ALA	0	-0.004	0.004	89.941	0.000	0.000	0.000	0.000	0.000	0.000
216	A	352	TRP	0	0.004	-0.012	87.342	0.000	0.000	0.000	0.000	0.000	0.000
217	A	353	PRO	0	-0.003	0.008	88.570	0.000	0.000	0.000	0.000	0.000	0.000
218	A	354	VAL	0	0.035	-0.010	88.024	0.000	0.000	0.000	0.000	0.000	0.000
219	A	356	ALA	0	0.039	0.034	84.252	0.001	0.001	0.000	0.000	0.000	0.000
220	A	357	ALA	0	-0.010	-0.003	84.645	0.000	0.000	0.000	0.000	0.000	0.000
221	A	358	ARG	1	0.899	0.933	82.206	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	359	ALA	0	-0.019	0.004	80.372	0.001	0.001	0.000	0.000	0.000	0.000
223	A	360	GLY	0	-0.009	0.017	79.645	0.001	0.001	0.000	0.000	0.000	0.000
224	A	361	ALA	0	-0.047	-0.026	80.716	0.001	0.001	0.000	0.000	0.000	0.000
225	A	362	ARG	1	0.962	0.987	80.887	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:137:SER)