FMO DATABASE

FMODB ID: M37QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1895248.711656
FMO2-HF: Nuclear repulsion	1812198.765825
FMO2-HF: Total energy	-83049.945831
FMO2-MP2: Total energy	-83293.787672

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.
-15.633	-11.971	6.396	-4.916	-5.14	0.005

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 : -0.044 / 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	0.920	0.972	2.210	-13.816	-10.651	3.500	-3.079	-3.585	0.011
4	A	140	THR	0	-0.040	-0.019	6.060	0.247	0.247	0.000	0.000	0.000	0.000
5	A	141	VAL	0	0.039	0.015	7.698	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	142	GLN	0	-0.018	0.011	10.022	0.036	0.036	0.000	0.000	0.000	0.000
7	A	143	LEU	0	0.013	0.003	13.143	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	144	ASN	0	-0.031	-0.019	15.025	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	145	ASP	-1	-0.751	-0.858	17.892	0.105	0.105	0.000	0.000	0.000	0.000
10	A	146	GLY	0	0.042	0.026	19.693	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	147	GLY	0	-0.023	-0.008	22.641	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	148	LEU	0	-0.057	-0.035	21.416	0.000	0.000	0.000	0.000	0.000	0.000
13	A	149	VAL	0	-0.023	-0.008	18.037	0.008	0.008	0.000	0.000	0.000	0.000
14	A	150	ARG	1	0.942	0.983	14.487	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	151	THR	0	-0.002	-0.012	11.809	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	152	VAL	0	-0.059	-0.041	8.136	0.019	0.019	0.000	0.000	0.000	0.000
17	A	153	HIS	0	0.041	0.015	6.785	0.061	0.061	0.000	0.000	0.000	0.000
18	A	154	LEU	0	-0.001	0.005	5.161	-0.207	-0.117	-0.001	-0.007	-0.081	0.000
19	A	155	PRO	0	-0.022	0.004	2.035	-0.722	-0.360	2.855	-1.925	-1.292	-0.005
20	A	156	ALA	0	0.016	-0.011	3.332	-1.053	-1.008	0.042	0.095	-0.182	-0.001
21	A	157	PRO	0	0.005	0.004	5.781	0.540	0.540	0.000	0.000	0.000	0.000
22	A	158	ASN	0	0.001	0.007	7.765	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	159	VAL	0	0.076	0.043	10.193	0.087	0.087	0.000	0.000	0.000	0.000
24	A	160	ALA	0	0.023	0.027	11.840	0.000	0.000	0.000	0.000	0.000	0.000
25	A	161	GLY	0	0.031	0.013	10.847	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	162	LEU	0	-0.018	-0.013	6.883	0.007	0.007	0.000	0.000	0.000	0.000
27	A	163	LEU	0	0.024	0.000	9.678	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	164	SER	0	-0.072	-0.043	12.893	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	165	ALA	0	0.011	0.021	9.143	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	166	ALA	0	-0.077	-0.018	11.095	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	167	GLY	0	0.025	-0.008	12.586	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	168	VAL	0	-0.052	-0.028	15.205	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	169	PRO	0	0.058	0.035	16.325	0.003	0.003	0.000	0.000	0.000	0.000
34	A	170	LEU	0	-0.021	-0.009	17.282	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	171	LEU	0	-0.040	-0.024	19.467	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	172	GLN	0	-0.011	-0.013	22.980	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	173	SER	0	0.020	0.021	26.018	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	174	ASP	-1	-0.751	-0.827	21.824	0.066	0.066	0.000	0.000	0.000	0.000
39	A	175	HIS	0	-0.009	0.002	22.141	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	176	VAL	0	0.001	-0.019	16.414	0.009	0.009	0.000	0.000	0.000	0.000
41	A	177	VAL	0	-0.014	0.017	19.120	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	178	PRO	0	0.044	0.015	14.472	0.009	0.009	0.000	0.000	0.000	0.000
43	A	179	ALA	0	0.056	0.021	17.220	0.013	0.013	0.000	0.000	0.000	0.000
44	A	180	ALA	0	0.074	0.021	15.567	0.020	0.020	0.000	0.000	0.000	0.000
45	A	181	THR	0	-0.021	-0.021	14.432	0.038	0.038	0.000	0.000	0.000	0.000
46	A	182	ALA	0	-0.043	-0.006	13.678	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	183	PRO	0	0.046	0.008	9.323	0.085	0.085	0.000	0.000	0.000	0.000
48	A	184	ILE	0	-0.008	-0.002	5.665	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	185	VAL	0	-0.012	-0.008	6.549	-0.124	-0.124	0.000	0.000	0.000	0.000
50	A	186	GLU	-1	-0.804	-0.904	6.567	-0.401	-0.401	0.000	0.000	0.000	0.000
51	A	187	GLY	0	-0.001	-0.009	8.699	0.056	0.056	0.000	0.000	0.000	0.000
52	A	188	MET	0	-0.063	0.007	9.664	0.007	0.007	0.000	0.000	0.000	0.000
53	A	189	GLN	0	-0.027	-0.023	12.454	0.039	0.039	0.000	0.000	0.000	0.000
54	A	190	ILE	0	0.003	0.003	10.923	0.002	0.002	0.000	0.000	0.000	0.000
55	A	191	GLN	0	-0.023	-0.010	15.544	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	192	VAL	0	0.018	0.009	17.108	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	193	THR	0	-0.025	-0.002	20.034	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	194	ARG	1	0.675	0.786	17.743	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	195	ASN	0	0.043	0.025	24.690	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	196	ARG	1	0.810	0.877	22.013	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	197	ILE	0	0.035	0.020	29.081	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	198	LYS	1	0.812	0.886	30.262	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	199	LYS	1	0.966	0.994	32.942	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	200	VAL	0	0.031	0.020	35.151	0.003	0.003	0.000	0.000	0.000	0.000
65	A	201	THR	0	-0.018	-0.019	37.690	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	202	GLU	-1	-0.867	-0.905	40.889	0.026	0.026	0.000	0.000	0.000	0.000
67	A	203	ARG	1	0.878	0.929	43.766	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	204	LEU	0	0.000	0.003	46.891	0.000	0.000	0.000	0.000	0.000	0.000
69	A	205	PRO	0	0.052	0.018	49.709	0.000	0.000	0.000	0.000	0.000	0.000
70	A	206	LEU	0	-0.018	0.004	53.034	0.000	0.000	0.000	0.000	0.000	0.000
71	A	207	PRO	0	0.008	-0.004	55.007	0.000	0.000	0.000	0.000	0.000	0.000
72	A	208	PRO	0	-0.002	0.010	58.201	0.000	0.000	0.000	0.000	0.000	0.000
73	A	209	ASN	0	-0.006	0.006	60.255	0.000	0.000	0.000	0.000	0.000	0.000
74	A	210	ALA	0	0.006	0.002	62.623	0.000	0.000	0.000	0.000	0.000	0.000
75	A	211	ARG	1	0.884	0.936	65.876	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	212	ARG	1	0.801	0.870	68.829	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	213	VAL	0	-0.021	-0.013	71.615	0.000	0.000	0.000	0.000	0.000	0.000
78	A	214	GLU	-1	-0.925	-0.959	75.302	0.005	0.005	0.000	0.000	0.000	0.000
79	A	215	ASP	-1	-0.768	-0.877	78.233	0.006	0.006	0.000	0.000	0.000	0.000
80	A	216	PRO	0	-0.001	0.014	80.737	0.000	0.000	0.000	0.000	0.000	0.000
81	A	217	GLU	-1	-0.883	-0.953	83.424	0.004	0.004	0.000	0.000	0.000	0.000
82	A	218	MET	0	-0.071	-0.034	78.629	0.000	0.000	0.000	0.000	0.000	0.000
83	A	219	ASN	0	-0.025	-0.038	80.989	0.000	0.000	0.000	0.000	0.000	0.000
84	A	220	MET	0	-0.016	0.001	77.889	0.000	0.000	0.000	0.000	0.000	0.000
85	A	221	SER	0	-0.071	-0.037	76.432	0.000	0.000	0.000	0.000	0.000	0.000
86	A	222	ARG	1	0.907	0.956	75.678	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	223	GLU	-1	-0.778	-0.868	70.776	0.006	0.006	0.000	0.000	0.000	0.000
88	A	224	VAL	0	-0.024	-0.022	73.095	0.000	0.000	0.000	0.000	0.000	0.000
89	A	225	VAL	0	-0.037	-0.024	67.809	0.000	0.000	0.000	0.000	0.000	0.000
90	A	226	GLU	-1	-0.894	-0.919	71.001	0.007	0.007	0.000	0.000	0.000	0.000
91	A	227	ASP	-1	-0.852	-0.937	69.452	0.010	0.010	0.000	0.000	0.000	0.000
92	A	228	PRO	0	-0.036	0.001	65.969	0.000	0.000	0.000	0.000	0.000	0.000
93	A	229	GLY	0	0.085	0.040	65.069	0.000	0.000	0.000	0.000	0.000	0.000
94	A	230	VAL	0	-0.100	-0.048	61.307	0.000	0.000	0.000	0.000	0.000	0.000
95	A	231	PRO	0	0.004	-0.007	58.089	0.000	0.000	0.000	0.000	0.000	0.000
96	A	232	GLY	0	0.046	0.039	56.951	0.000	0.000	0.000	0.000	0.000	0.000
97	A	233	THR	0	-0.112	-0.067	50.744	0.001	0.001	0.000	0.000	0.000	0.000
98	A	234	GLN	0	-0.034	-0.038	50.001	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	235	ASP	-1	-0.778	-0.887	44.970	0.023	0.023	0.000	0.000	0.000	0.000
100	A	236	VAL	0	0.003	0.008	45.041	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	237	THR	0	-0.045	-0.016	39.630	0.001	0.001	0.000	0.000	0.000	0.000
102	A	238	PHE	0	0.066	0.018	40.365	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	239	ALA	0	-0.053	-0.024	37.543	0.002	0.002	0.000	0.000	0.000	0.000
104	A	240	VAL	0	0.018	-0.010	35.317	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	241	ALA	0	0.008	0.006	33.899	0.002	0.002	0.000	0.000	0.000	0.000
106	A	242	GLU	-1	-0.793	-0.890	30.521	0.043	0.043	0.000	0.000	0.000	0.000
107	A	243	VAL	0	0.025	0.001	28.348	0.001	0.001	0.000	0.000	0.000	0.000
108	A	244	ASN	0	-0.041	-0.036	25.601	0.003	0.003	0.000	0.000	0.000	0.000
109	A	245	GLY	0	0.007	0.009	27.143	0.002	0.002	0.000	0.000	0.000	0.000
110	A	246	VAL	0	0.007	0.019	28.910	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	247	GLU	-1	-0.811	-0.885	32.372	0.027	0.027	0.000	0.000	0.000	0.000
112	A	248	THR	0	-0.075	-0.051	34.145	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	249	GLY	0	0.027	0.018	36.685	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	250	ARG	1	0.743	0.835	37.924	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	251	LEU	0	0.013	0.013	40.301	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	252	PRO	0	-0.014	0.018	41.893	0.001	0.001	0.000	0.000	0.000	0.000
117	A	253	VAL	0	-0.034	-0.042	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	254	ALA	0	-0.016	-0.008	43.735	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	255	ASN	0	-0.010	-0.013	45.493	0.001	0.001	0.000	0.000	0.000	0.000
120	A	256	VAL	0	0.004	0.027	46.177	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	257	VAL	0	0.027	0.017	48.681	0.001	0.001	0.000	0.000	0.000	0.000
122	A	258	VAL	0	-0.057	-0.029	48.467	0.000	0.000	0.000	0.000	0.000	0.000
123	A	259	THR	0	0.010	-0.002	51.645	0.000	0.000	0.000	0.000	0.000	0.000
124	A	260	PRO	0	0.004	-0.006	55.111	0.000	0.000	0.000	0.000	0.000	0.000
125	A	261	ALA	0	0.006	0.019	57.647	0.000	0.000	0.000	0.000	0.000	0.000
126	A	262	HIS	0	-0.044	-0.017	59.824	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	263	GLU	-1	-0.851	-0.934	63.568	0.008	0.008	0.000	0.000	0.000	0.000
128	A	264	ALA	0	0.025	0.031	65.379	0.000	0.000	0.000	0.000	0.000	0.000
129	A	265	VAL	0	-0.039	-0.023	67.041	0.000	0.000	0.000	0.000	0.000	0.000
130	A	266	VAL	0	-0.009	-0.016	67.911	0.000	0.000	0.000	0.000	0.000	0.000
131	A	267	ARG	1	0.779	0.859	71.086	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	268	VAL	0	0.002	-0.012	72.515	0.000	0.000	0.000	0.000	0.000	0.000
133	A	269	GLY	0	0.022	0.017	75.509	0.000	0.000	0.000	0.000	0.000	0.000
134	A	270	THR	0	0.002	-0.022	78.565	0.000	0.000	0.000	0.000	0.000	0.000
135	A	271	LYS	1	0.811	0.944	80.873	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	272	PRO	0	0.055	0.020	83.994	0.000	0.000	0.000	0.000	0.000	0.000
137	A	273	GLY	0	-0.017	0.006	85.597	0.000	0.000	0.000	0.000	0.000	0.000
138	A	274	THR	0	-0.034	-0.028	82.597	0.000	0.000	0.000	0.000	0.000	0.000
139	A	275	GLU	-1	-0.802	-0.912	80.290	0.004	0.004	0.000	0.000	0.000	0.000
140	A	276	VAL	0	-0.015	0.009	77.947	0.000	0.000	0.000	0.000	0.000	0.000
141	A	277	PRO	0	-0.046	-0.005	77.763	0.000	0.000	0.000	0.000	0.000	0.000
142	A	278	PRO	0	-0.001	-0.012	73.936	0.000	0.000	0.000	0.000	0.000	0.000
143	A	279	VAL	0	0.007	0.004	74.781	0.000	0.000	0.000	0.000	0.000	0.000
144	A	280	ILE	0	-0.023	-0.004	74.217	0.000	0.000	0.000	0.000	0.000	0.000
145	A	281	ASP	-1	-0.815	-0.901	75.440	0.002	0.002	0.000	0.000	0.000	0.000
146	A	282	GLY	0	0.051	0.002	74.613	0.000	0.000	0.000	0.000	0.000	0.000
147	A	283	SER	0	0.061	0.027	72.723	0.000	0.000	0.000	0.000	0.000	0.000
148	A	284	ILE	0	-0.005	0.001	74.642	0.000	0.000	0.000	0.000	0.000	0.000
149	A	285	TRP	0	0.053	0.019	78.006	0.000	0.000	0.000	0.000	0.000	0.000
150	A	286	ASP	-1	-0.833	-0.884	74.212	0.004	0.004	0.000	0.000	0.000	0.000
151	A	287	ALA	0	-0.010	0.019	77.078	0.000	0.000	0.000	0.000	0.000	0.000
152	A	288	ILE	0	-0.011	-0.003	78.675	0.000	0.000	0.000	0.000	0.000	0.000
153	A	289	ALA	0	0.060	0.050	78.847	0.000	0.000	0.000	0.000	0.000	0.000
154	A	290	GLY	0	-0.029	-0.030	78.643	0.000	0.000	0.000	0.000	0.000	0.000
155	A	291	CYS	0	-0.177	-0.092	79.288	0.000	0.000	0.000	0.000	0.000	0.000
156	A	292	GLU	-1	-0.868	-0.964	82.676	0.003	0.003	0.000	0.000	0.000	0.000
157	A	293	ALA	0	0.005	0.021	82.621	0.000	0.000	0.000	0.000	0.000	0.000
158	A	294	GLY	0	-0.017	-0.004	80.681	0.000	0.000	0.000	0.000	0.000	0.000
159	A	295	GLY	0	-0.028	-0.011	77.679	0.000	0.000	0.000	0.000	0.000	0.000
160	A	296	ASN	0	-0.039	-0.015	78.010	0.000	0.000	0.000	0.000	0.000	0.000
161	A	297	TRP	0	0.051	0.001	77.241	0.000	0.000	0.000	0.000	0.000	0.000
162	A	298	ALA	0	0.029	0.028	81.080	0.000	0.000	0.000	0.000	0.000	0.000
163	A	299	ILE	0	-0.059	-0.019	82.869	0.000	0.000	0.000	0.000	0.000	0.000
164	A	300	ASN	0	-0.046	-0.039	85.243	0.000	0.000	0.000	0.000	0.000	0.000
165	A	301	THR	0	-0.012	0.008	88.689	0.000	0.000	0.000	0.000	0.000	0.000
166	A	302	GLY	0	0.052	0.021	89.960	0.000	0.000	0.000	0.000	0.000	0.000
167	A	303	ASN	0	-0.018	-0.034	91.587	0.000	0.000	0.000	0.000	0.000	0.000
168	A	304	GLY	0	-0.020	-0.013	94.468	0.000	0.000	0.000	0.000	0.000	0.000
169	A	305	TYR	0	-0.091	-0.026	91.561	0.000	0.000	0.000	0.000	0.000	0.000
170	A	306	TYR	0	-0.024	-0.013	89.480	0.000	0.000	0.000	0.000	0.000	0.000
171	A	307	GLY	0	0.049	0.030	85.299	0.000	0.000	0.000	0.000	0.000	0.000
172	A	308	GLY	0	-0.016	-0.006	82.451	0.000	0.000	0.000	0.000	0.000	0.000
173	A	309	VAL	0	-0.041	-0.029	83.165	0.000	0.000	0.000	0.000	0.000	0.000
174	A	310	GLN	0	-0.060	-0.029	85.518	0.000	0.000	0.000	0.000	0.000	0.000
175	A	311	PHE	0	0.038	0.045	86.791	0.000	0.000	0.000	0.000	0.000	0.000
176	A	312	ASP	-1	-0.788	-0.858	90.595	0.003	0.003	0.000	0.000	0.000	0.000
177	A	313	GLN	0	-0.065	-0.068	93.444	0.000	0.000	0.000	0.000	0.000	0.000
178	A	314	GLY	0	0.045	0.018	95.316	0.000	0.000	0.000	0.000	0.000	0.000
179	A	315	THR	0	-0.069	-0.090	93.806	0.000	0.000	0.000	0.000	0.000	0.000
180	A	316	TRP	0	0.002	0.031	85.858	0.000	0.000	0.000	0.000	0.000	0.000
181	A	317	GLU	-1	-0.885	-0.930	91.919	0.003	0.003	0.000	0.000	0.000	0.000
182	A	318	ALA	0	-0.061	-0.028	94.564	0.000	0.000	0.000	0.000	0.000	0.000
183	A	319	ASN	0	-0.059	-0.040	90.303	0.000	0.000	0.000	0.000	0.000	0.000
184	A	320	GLY	0	0.026	0.013	90.460	0.000	0.000	0.000	0.000	0.000	0.000
185	A	321	GLY	0	0.066	0.018	88.550	0.000	0.000	0.000	0.000	0.000	0.000
186	A	322	LEU	0	-0.039	-0.015	88.743	0.000	0.000	0.000	0.000	0.000	0.000
187	A	323	ARG	1	0.828	0.936	84.638	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	324	TYR	0	-0.088	-0.061	82.730	0.000	0.000	0.000	0.000	0.000	0.000
189	A	325	ALA	0	0.076	0.033	85.753	0.000	0.000	0.000	0.000	0.000	0.000
190	A	326	PRO	0	-0.016	-0.009	87.790	0.000	0.000	0.000	0.000	0.000	0.000
191	A	327	ARG	1	0.894	0.927	89.165	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	328	ALA	0	0.042	0.028	87.321	0.000	0.000	0.000	0.000	0.000	0.000
193	A	329	ASP	-1	-0.766	-0.876	85.165	0.004	0.004	0.000	0.000	0.000	0.000
194	A	330	LEU	0	-0.064	-0.035	84.405	0.000	0.000	0.000	0.000	0.000	0.000
195	A	331	ALA	0	-0.013	0.016	83.168	0.000	0.000	0.000	0.000	0.000	0.000
196	A	332	THR	0	-0.005	-0.031	77.646	0.000	0.000	0.000	0.000	0.000	0.000
197	A	333	ARG	1	0.815	0.864	74.072	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	334	GLU	-1	-0.858	-0.930	74.986	0.005	0.005	0.000	0.000	0.000	0.000
199	A	335	GLU	-1	-0.747	-0.822	78.297	0.004	0.004	0.000	0.000	0.000	0.000
200	A	336	GLN	0	-0.035	-0.037	81.624	0.000	0.000	0.000	0.000	0.000	0.000
201	A	337	ILE	0	0.003	-0.001	77.948	0.000	0.000	0.000	0.000	0.000	0.000
202	A	338	ALA	0	-0.004	0.016	81.638	0.000	0.000	0.000	0.000	0.000	0.000
203	A	339	VAL	0	-0.023	0.004	83.074	0.000	0.000	0.000	0.000	0.000	0.000
204	A	340	ALA	0	0.031	0.014	84.529	0.000	0.000	0.000	0.000	0.000	0.000
205	A	341	GLU	-1	-0.830	-0.928	80.441	0.002	0.002	0.000	0.000	0.000	0.000
206	A	342	VAL	0	-0.001	0.007	85.214	0.000	0.000	0.000	0.000	0.000	0.000
207	A	343	THR	0	-0.014	-0.025	88.665	0.000	0.000	0.000	0.000	0.000	0.000
208	A	344	ARG	1	0.761	0.865	80.775	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	345	LEU	0	-0.046	-0.001	85.159	0.000	0.000	0.000	0.000	0.000	0.000
210	A	346	ARG	1	0.904	0.969	88.734	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	347	GLN	0	-0.025	-0.020	91.502	0.000	0.000	0.000	0.000	0.000	0.000
212	A	348	GLY	0	0.029	0.021	88.083	0.000	0.000	0.000	0.000	0.000	0.000
213	A	349	TRP	0	-0.024	-0.045	80.724	0.000	0.000	0.000	0.000	0.000	0.000
214	A	350	GLY	0	-0.005	0.002	87.211	0.000	0.000	0.000	0.000	0.000	0.000
215	A	351	ALA	0	-0.011	0.000	89.805	0.000	0.000	0.000	0.000	0.000	0.000
216	A	352	TRP	0	0.023	0.006	87.324	0.000	0.000	0.000	0.000	0.000	0.000
217	A	353	PRO	0	-0.011	0.000	88.433	0.000	0.000	0.000	0.000	0.000	0.000
218	A	354	VAL	0	0.038	0.001	87.857	0.000	0.000	0.000	0.000	0.000	0.000
219	A	356	ALA	0	0.031	0.033	84.115	0.000	0.000	0.000	0.000	0.000	0.000
220	A	357	ALA	0	-0.008	-0.004	84.503	0.000	0.000	0.000	0.000	0.000	0.000
221	A	358	ARG	1	0.908	0.933	82.043	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	359	ALA	0	-0.016	0.006	80.232	0.000	0.000	0.000	0.000	0.000	0.000
223	A	360	GLY	0	-0.009	0.017	79.503	0.000	0.000	0.000	0.000	0.000	0.000
224	A	361	ALA	0	-0.053	-0.034	80.571	0.000	0.000	0.000	0.000	0.000	0.000
225	A	362	ARG	1	0.935	0.983	80.285	-0.001	-0.001	0.000	0.000	0.000	0.000

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