FMO DATABASE

FMODB ID: R8428

Calculation Name: 5I45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I45

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NFJ9

Base Structure: X-ray

Registration Date: 2023-09-23

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2267983.664001
FMO2-HF: Nuclear repulsion	2192131.187083
FMO2-HF: Total energy	-75852.476918
FMO2-MP2: Total energy	-76077.017691

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:141:GLY)

Summations of interaction energy for fragment #1(A:141:GLY)

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.
-2.412	1.121	4.913	-4.11	-4.339	-0.019

Interaction energy analysis for fragmet #1(A:141:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.017

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	143	ASP	-1	-0.785	-0.876	3.876	-0.907	0.618	-0.009	-0.812	-0.704	0.003
4	A	144	THR	0	0.053	0.011	6.914	0.301	0.301	0.000	0.000	0.000	0.000
5	A	145	GLN	0	-0.075	-0.043	9.411	0.353	0.353	0.000	0.000	0.000	0.000
6	A	146	VAL	0	-0.020	0.003	10.569	0.123	0.123	0.000	0.000	0.000	0.000
7	A	147	PHE	0	-0.014	-0.010	8.749	0.128	0.128	0.000	0.000	0.000	0.000
8	A	148	TYR	0	0.036	0.019	10.553	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	149	PRO	0	0.016	0.006	13.295	0.020	0.020	0.000	0.000	0.000	0.000
10	A	150	ALA	0	0.007	0.007	16.283	0.007	0.007	0.000	0.000	0.000	0.000
11	A	151	GLU	-1	-0.941	-0.966	19.754	-0.207	-0.207	0.000	0.000	0.000	0.000
12	A	152	ASN	0	-0.002	-0.013	22.800	0.022	0.022	0.000	0.000	0.000	0.000
13	A	153	ARG	1	0.874	0.934	17.369	0.317	0.317	0.000	0.000	0.000	0.000
14	A	154	GLN	0	0.046	0.033	22.925	0.003	0.003	0.000	0.000	0.000	0.000
15	A	155	GLN	0	-0.067	-0.039	26.506	0.016	0.016	0.000	0.000	0.000	0.000
16	A	156	GLN	0	-0.005	-0.018	21.608	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	157	TRP	0	-0.031	-0.011	24.079	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	158	GLN	0	-0.018	-0.017	25.829	0.003	0.003	0.000	0.000	0.000	0.000
19	A	159	ASP	-1	-0.830	-0.900	26.076	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	160	LYS	1	0.804	0.913	21.600	0.397	0.397	0.000	0.000	0.000	0.000
21	A	161	LYS	1	0.805	0.911	27.003	0.181	0.181	0.000	0.000	0.000	0.000
22	A	162	ILE	0	0.011	0.015	26.070	0.017	0.017	0.000	0.000	0.000	0.000
23	A	163	PRO	0	0.001	0.006	30.562	0.004	0.004	0.000	0.000	0.000	0.000
24	A	164	GLY	0	0.052	0.042	30.683	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	165	LYS	1	0.790	0.877	30.052	0.115	0.115	0.000	0.000	0.000	0.000
26	A	166	TYR	0	-0.039	-0.017	26.094	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	167	GLY	0	0.074	0.035	23.690	0.008	0.008	0.000	0.000	0.000	0.000
28	A	168	ILE	0	-0.009	-0.010	21.554	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	169	GLY	0	0.040	0.007	19.875	0.007	0.007	0.000	0.000	0.000	0.000
30	A	170	ILE	0	-0.036	-0.005	17.214	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	171	PHE	0	0.060	0.030	14.328	0.012	0.012	0.000	0.000	0.000	0.000
32	A	172	GLY	0	-0.007	-0.001	15.379	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	173	ARG	1	0.793	0.877	16.668	0.279	0.279	0.000	0.000	0.000	0.000
34	A	174	ILE	0	0.019	0.017	19.573	0.014	0.014	0.000	0.000	0.000	0.000
35	A	175	ARG	1	0.868	0.905	21.442	0.168	0.168	0.000	0.000	0.000	0.000
36	A	176	LYS	1	0.908	0.959	22.161	0.092	0.092	0.000	0.000	0.000	0.000
37	A	177	THR	0	-0.029	-0.045	20.275	0.006	0.006	0.000	0.000	0.000	0.000
38	A	178	LYS	1	0.827	0.911	14.672	0.355	0.355	0.000	0.000	0.000	0.000
39	A	179	GLY	0	0.060	0.039	18.739	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	180	THR	0	0.017	-0.005	20.971	0.005	0.005	0.000	0.000	0.000	0.000
41	A	181	GLN	0	-0.010	-0.017	22.662	0.001	0.001	0.000	0.000	0.000	0.000
42	A	182	GLU	-1	-0.764	-0.881	23.525	-0.108	-0.108	0.000	0.000	0.000	0.000
43	A	183	PHE	0	0.035	0.020	21.107	0.009	0.009	0.000	0.000	0.000	0.000
44	A	184	ILE	0	0.011	0.010	23.751	0.004	0.004	0.000	0.000	0.000	0.000
45	A	185	GLU	-1	-0.813	-0.908	26.990	-0.077	-0.077	0.000	0.000	0.000	0.000
46	A	186	ALA	0	0.024	0.018	25.475	0.008	0.008	0.000	0.000	0.000	0.000
47	A	187	ALA	0	0.007	0.018	26.465	0.006	0.006	0.000	0.000	0.000	0.000
48	A	188	ILE	0	-0.032	-0.025	28.167	0.007	0.007	0.000	0.000	0.000	0.000
49	A	189	VAL	0	-0.028	-0.015	30.769	0.006	0.006	0.000	0.000	0.000	0.000
50	A	190	THR	0	-0.012	-0.028	27.817	0.007	0.007	0.000	0.000	0.000	0.000
51	A	191	LEU	0	-0.022	-0.022	28.066	0.003	0.003	0.000	0.000	0.000	0.000
52	A	192	LYS	1	0.839	0.925	31.680	0.085	0.085	0.000	0.000	0.000	0.000
53	A	193	LYS	1	0.798	0.906	32.522	0.063	0.063	0.000	0.000	0.000	0.000
54	A	194	TYR	0	-0.049	-0.052	30.513	0.003	0.003	0.000	0.000	0.000	0.000
55	A	195	PRO	0	0.034	0.002	32.469	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	196	ASP	-1	-0.807	-0.878	32.396	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	197	TRP	0	-0.014	-0.005	23.910	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	198	THR	0	-0.022	-0.029	27.515	0.015	0.015	0.000	0.000	0.000	0.000
59	A	199	ALA	0	-0.031	0.000	24.967	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	200	VAL	0	0.005	0.001	21.600	0.008	0.008	0.000	0.000	0.000	0.000
61	A	201	VAL	0	-0.039	-0.027	21.552	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	202	ILE	0	0.022	0.024	18.310	0.017	0.017	0.000	0.000	0.000	0.000
63	A	203	GLY	0	0.046	0.015	18.631	-0.062	-0.062	0.000	0.000	0.000	0.000
64	A	204	GLU	-1	-0.826	-0.917	20.778	-0.228	-0.228	0.000	0.000	0.000	0.000
65	A	205	ALA	0	-0.036	-0.004	22.523	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	206	THR	0	-0.015	-0.038	23.144	0.006	0.006	0.000	0.000	0.000	0.000
67	A	207	PRO	0	0.068	-0.001	25.792	0.011	0.011	0.000	0.000	0.000	0.000
68	A	208	ARG	1	0.901	0.964	26.120	0.134	0.134	0.000	0.000	0.000	0.000
69	A	209	ASP	-1	-0.706	-0.803	24.763	-0.186	-0.186	0.000	0.000	0.000	0.000
70	A	210	LEU	0	0.038	0.027	27.782	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	211	ASP	-1	-0.912	-0.960	30.256	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	212	PHE	0	0.002	0.002	24.616	0.006	0.006	0.000	0.000	0.000	0.000
73	A	213	LYS	1	0.845	0.899	27.368	0.182	0.182	0.000	0.000	0.000	0.000
74	A	214	LYS	1	0.976	0.990	28.977	0.112	0.112	0.000	0.000	0.000	0.000
75	A	215	GLU	-1	-0.822	-0.877	31.889	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	216	LEU	0	-0.043	-0.016	26.193	0.004	0.004	0.000	0.000	0.000	0.000
77	A	217	GLU	-1	-0.782	-0.882	30.459	-0.161	-0.161	0.000	0.000	0.000	0.000
78	A	218	GLN	0	-0.055	-0.034	32.438	0.007	0.007	0.000	0.000	0.000	0.000
79	A	219	LYS	1	0.850	0.922	31.161	0.094	0.094	0.000	0.000	0.000	0.000
80	A	220	VAL	0	0.021	0.013	30.226	0.005	0.005	0.000	0.000	0.000	0.000
81	A	221	LYS	1	0.882	0.934	33.363	0.108	0.108	0.000	0.000	0.000	0.000
82	A	222	GLN	0	-0.016	-0.009	36.793	0.002	0.002	0.000	0.000	0.000	0.000
83	A	223	ALA	0	-0.010	0.016	35.113	0.006	0.006	0.000	0.000	0.000	0.000
84	A	224	GLY	0	0.026	0.011	37.223	0.003	0.003	0.000	0.000	0.000	0.000
85	A	225	LEU	0	-0.022	-0.008	33.035	0.000	0.000	0.000	0.000	0.000	0.000
86	A	226	ASP	-1	-0.795	-0.894	33.220	-0.119	-0.119	0.000	0.000	0.000	0.000
87	A	227	LYS	1	0.825	0.902	33.673	0.096	0.096	0.000	0.000	0.000	0.000
88	A	228	GLN	0	-0.017	-0.008	31.472	0.004	0.004	0.000	0.000	0.000	0.000
89	A	229	ILE	0	-0.015	-0.001	27.563	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	230	ILE	0	-0.011	0.001	27.532	0.007	0.007	0.000	0.000	0.000	0.000
91	A	231	PHE	0	-0.010	-0.024	25.547	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	232	ILE	0	-0.012	0.001	23.407	0.016	0.016	0.000	0.000	0.000	0.000
93	A	233	GLY	0	-0.005	0.005	24.455	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	234	PHE	0	-0.040	-0.035	20.823	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	235	ILE	0	-0.004	-0.001	22.830	0.025	0.025	0.000	0.000	0.000	0.000
96	A	236	ALA	0	-0.029	-0.017	21.689	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	237	ASP	-1	-0.815	-0.909	20.985	-0.495	-0.495	0.000	0.000	0.000	0.000
98	A	238	SER	0	-0.032	-0.017	15.999	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	239	ASN	0	-0.029	-0.027	16.261	-0.151	-0.151	0.000	0.000	0.000	0.000
100	A	240	GLU	-1	-0.782	-0.887	18.192	-0.404	-0.404	0.000	0.000	0.000	0.000
101	A	241	ILE	0	0.017	0.017	14.214	0.007	0.007	0.000	0.000	0.000	0.000
102	A	242	PRO	0	0.010	-0.001	13.373	0.007	0.007	0.000	0.000	0.000	0.000
103	A	243	SER	0	-0.048	-0.023	15.126	0.048	0.048	0.000	0.000	0.000	0.000
104	A	244	TRP	0	0.032	0.001	18.287	0.058	0.058	0.000	0.000	0.000	0.000
105	A	245	TYR	0	-0.030	-0.042	11.553	0.116	0.116	0.000	0.000	0.000	0.000
106	A	246	ARG	1	0.809	0.900	14.303	0.748	0.748	0.000	0.000	0.000	0.000
107	A	247	ALA	0	-0.004	0.007	18.010	0.051	0.051	0.000	0.000	0.000	0.000
108	A	248	LEU	0	-0.054	-0.014	18.177	0.042	0.042	0.000	0.000	0.000	0.000
109	A	249	ASP	-1	-0.765	-0.859	18.709	-0.224	-0.224	0.000	0.000	0.000	0.000
110	A	250	ILE	0	-0.040	-0.014	18.716	0.013	0.013	0.000	0.000	0.000	0.000
111	A	251	VAL	0	-0.007	-0.003	14.494	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	252	VAL	0	-0.007	-0.003	16.918	0.041	0.041	0.000	0.000	0.000	0.000
113	A	253	CYS	0	-0.036	-0.003	11.774	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	254	ALA	0	0.049	0.016	15.114	0.054	0.054	0.000	0.000	0.000	0.000
115	A	255	SER	0	-0.052	-0.032	14.896	0.046	0.046	0.000	0.000	0.000	0.000
116	A	256	HIS	0	-0.047	-0.044	16.958	0.049	0.049	0.000	0.000	0.000	0.000
117	A	257	LYS	1	0.923	0.949	16.683	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	258	GLU	-1	-0.817	-0.870	14.830	-0.212	-0.212	0.000	0.000	0.000	0.000
119	A	259	GLY	0	0.028	0.021	11.117	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	260	PHE	0	0.001	0.002	6.365	0.151	0.151	0.000	0.000	0.000	0.000
121	A	261	GLY	0	0.064	0.048	5.557	-0.237	-0.237	0.000	0.000	0.000	0.000
122	A	262	LEU	0	-0.012	-0.004	3.772	-0.127	0.042	0.000	-0.047	-0.122	0.000
123	A	263	PRO	0	0.055	0.023	5.998	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	264	ALA	0	0.029	0.014	9.007	0.126	0.126	0.000	0.000	0.000	0.000
125	A	265	LEU	0	0.021	0.009	2.433	-0.282	-0.105	0.947	-0.413	-0.712	-0.001
126	A	266	GLU	-1	-0.843	-0.905	6.529	-1.787	-1.787	0.000	0.000	0.000	0.000
127	A	267	ALA	0	0.024	0.015	8.812	0.234	0.234	0.000	0.000	0.000	0.000
128	A	268	MET	0	-0.042	-0.003	8.738	0.087	0.087	0.000	0.000	0.000	0.000
129	A	269	ALA	0	0.012	0.006	7.700	0.157	0.157	0.000	0.000	0.000	0.000
130	A	270	SER	0	-0.035	-0.036	9.780	0.132	0.132	0.000	0.000	0.000	0.000
131	A	271	LYS	1	0.831	0.919	12.685	0.322	0.322	0.000	0.000	0.000	0.000
132	A	272	CYS	0	-0.044	-0.002	14.120	0.038	0.038	0.000	0.000	0.000	0.000
133	A	273	ALA	0	-0.001	0.006	14.894	0.015	0.015	0.000	0.000	0.000	0.000
134	A	274	VAL	0	-0.010	-0.014	12.244	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	275	ILE	0	0.013	0.022	15.504	0.062	0.062	0.000	0.000	0.000	0.000
136	A	276	ALA	0	-0.009	-0.010	13.754	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	277	THR	0	0.017	0.001	15.776	0.043	0.043	0.000	0.000	0.000	0.000
138	A	278	LYS	1	0.876	0.904	14.356	-0.298	-0.298	0.000	0.000	0.000	0.000
139	A	279	ALA	0	-0.036	-0.016	12.870	0.063	0.063	0.000	0.000	0.000	0.000
140	A	280	GLY	0	-0.027	-0.025	11.360	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	281	ALA	0	0.045	0.017	9.881	-0.158	-0.158	0.000	0.000	0.000	0.000
142	A	282	TRP	0	-0.026	0.020	6.956	0.224	0.224	0.000	0.000	0.000	0.000
143	A	283	PRO	0	-0.037	-0.024	6.732	-0.124	-0.124	0.000	0.000	0.000	0.000
144	A	284	GLU	-1	-0.793	-0.916	9.628	0.579	0.579	0.000	0.000	0.000	0.000
145	A	285	ILE	0	-0.055	-0.010	6.059	0.007	0.007	0.000	0.000	0.000	0.000
146	A	286	ILE	0	-0.013	-0.002	9.654	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	287	VAL	0	-0.012	-0.006	12.757	0.033	0.033	0.000	0.000	0.000	0.000
148	A	288	ASP	-1	-0.793	-0.886	16.111	0.000	0.000	0.000	0.000	0.000	0.000
149	A	289	ASP	-1	-0.825	-0.904	19.031	0.043	0.043	0.000	0.000	0.000	0.000
150	A	290	GLU	-1	-0.949	-0.946	15.736	0.260	0.260	0.000	0.000	0.000	0.000
151	A	291	ASN	0	-0.029	-0.055	13.377	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	292	GLY	0	0.030	0.005	13.937	-0.059	-0.059	0.000	0.000	0.000	0.000
153	A	293	TYR	0	-0.044	-0.057	15.769	0.024	0.024	0.000	0.000	0.000	0.000
154	A	294	LEU	0	-0.030	-0.011	14.856	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	295	VAL	0	-0.018	-0.010	18.516	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	296	GLU	-1	-0.894	-0.949	19.741	0.076	0.076	0.000	0.000	0.000	0.000
157	A	297	PRO	0	-0.059	-0.038	20.096	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	298	LYS	1	0.874	0.933	21.771	0.049	0.049	0.000	0.000	0.000	0.000
159	A	299	SER	0	0.016	0.015	24.428	0.005	0.005	0.000	0.000	0.000	0.000
160	A	300	SER	0	-0.004	-0.010	25.550	0.000	0.000	0.000	0.000	0.000	0.000
161	A	301	GLN	0	-0.015	-0.017	26.955	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	302	GLN	0	0.095	0.060	24.456	0.000	0.000	0.000	0.000	0.000	0.000
163	A	303	ILE	0	-0.024	-0.015	21.739	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	304	ALA	0	0.024	0.009	24.073	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	305	ASP	-1	-0.848	-0.907	27.052	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	306	LYS	1	0.809	0.879	21.720	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	307	LEU	0	-0.016	-0.005	22.271	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	308	ASP	-1	-0.760	-0.858	24.683	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	309	MET	0	-0.014	0.004	25.402	0.002	0.002	0.000	0.000	0.000	0.000
170	A	310	LEU	0	-0.004	0.007	19.946	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	311	ILE	0	-0.032	-0.009	24.372	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	312	SER	0	-0.034	-0.020	27.035	0.002	0.002	0.000	0.000	0.000	0.000
173	A	313	ASP	-1	-0.801	-0.871	27.465	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	314	SER	0	0.038	0.015	25.745	0.000	0.000	0.000	0.000	0.000	0.000
175	A	315	LYS	1	0.842	0.901	24.839	0.028	0.028	0.000	0.000	0.000	0.000
176	A	316	LEU	0	0.001	0.015	23.316	0.001	0.001	0.000	0.000	0.000	0.000
177	A	317	ARG	1	0.814	0.890	21.178	0.142	0.142	0.000	0.000	0.000	0.000
178	A	318	TYR	0	-0.042	-0.049	20.087	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	319	LYS	1	0.893	0.963	19.788	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	320	ILE	0	-0.039	-0.001	17.306	0.003	0.003	0.000	0.000	0.000	0.000
181	A	321	ALA	0	0.018	0.006	15.762	0.002	0.002	0.000	0.000	0.000	0.000
182	A	322	GLN	0	-0.066	-0.027	14.858	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	323	ASN	0	0.026	0.004	14.917	0.003	0.003	0.000	0.000	0.000	0.000
184	A	324	GLY	0	0.053	0.024	12.010	0.071	0.071	0.000	0.000	0.000	0.000
185	A	325	TYR	0	0.002	-0.014	10.423	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	326	ASP	-1	-0.797	-0.871	10.754	0.000	0.000	0.000	0.000	0.000	0.000
187	A	327	LEU	0	-0.003	0.018	8.900	0.112	0.112	0.000	0.000	0.000	0.000
188	A	328	VAL	0	-0.033	-0.024	5.737	0.290	0.290	0.000	0.000	0.000	0.000
189	A	329	THR	0	-0.066	-0.055	6.299	0.112	0.112	0.000	0.000	0.000	0.000
190	A	330	THR	0	-0.045	-0.023	8.856	0.037	0.037	0.000	0.000	0.000	0.000
191	A	331	LYS	1	0.880	0.942	7.487	-1.384	-1.384	0.000	0.000	0.000	0.000
192	A	332	TYR	0	0.017	0.001	2.453	-0.131	0.389	0.559	-0.464	-0.616	-0.001
193	A	333	LYS	1	0.942	0.997	2.598	-2.322	-1.696	3.164	-2.178	-1.612	-0.020
194	A	334	ILE	0	-0.023	-0.013	2.811	0.467	0.914	0.252	-0.184	-0.515	0.000
195	A	335	GLN	0	-0.035	-0.012	4.533	0.476	0.545	0.000	-0.012	-0.058	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:141:GLY)