FMO DATABASE

FMODB ID: V5MR1

Calculation Name: 4AB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JXG8

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2550087.342572
FMO2-HF: Nuclear repulsion	2464420.611226
FMO2-HF: Total energy	-85666.731347
FMO2-MP2: Total energy	-85914.49279

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:92:GLY)

Summations of interaction energy for fragment #1(A:92: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.
-11.737	-8.541	8.995	-6.658	-5.535	-0.062

Interaction energy analysis for fragmet #1(A:92:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.001

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	94	ALA	0	-0.058	-0.028	3.735	-0.395	0.745	-0.004	-0.539	-0.598	0.001
4	A	95	GLY	0	-0.019	0.000	3.741	1.141	1.444	0.000	-0.137	-0.167	0.000
5	A	96	GLU	-1	-0.912	-0.963	3.482	-2.609	-2.084	0.025	-0.208	-0.342	-0.001
6	A	97	LEU	0	-0.025	-0.015	5.848	0.296	0.296	0.000	0.000	0.000	0.000
7	A	98	ARG	1	0.835	0.915	9.132	1.039	1.039	0.000	0.000	0.000	0.000
8	A	99	ILE	0	0.000	-0.012	11.197	0.044	0.044	0.000	0.000	0.000	0.000
9	A	100	ALA	0	0.001	0.002	14.490	0.024	0.024	0.000	0.000	0.000	0.000
10	A	101	VAL	0	-0.009	-0.018	17.727	0.022	0.022	0.000	0.000	0.000	0.000
11	A	102	GLU	-1	-0.764	-0.852	20.671	-0.173	-0.173	0.000	0.000	0.000	0.000
12	A	103	CYS	0	0.002	0.004	23.137	0.020	0.020	0.000	0.000	0.000	0.000
13	A	104	HIS	0	-0.001	-0.016	24.707	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	105	THR	0	0.003	-0.001	25.766	0.000	0.000	0.000	0.000	0.000	0.000
15	A	107	PHE	0	0.015	-0.006	19.568	0.001	0.001	0.000	0.000	0.000	0.000
16	A	108	ASP	-1	-0.906	-0.956	22.331	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	109	TRP	0	0.043	0.012	21.351	0.008	0.008	0.000	0.000	0.000	0.000
18	A	110	LEU	0	0.003	0.010	17.608	0.005	0.005	0.000	0.000	0.000	0.000
19	A	111	MET	0	-0.009	0.005	17.259	0.004	0.004	0.000	0.000	0.000	0.000
20	A	112	PRO	0	-0.013	-0.003	17.648	0.022	0.022	0.000	0.000	0.000	0.000
21	A	113	ALA	0	0.032	0.025	18.095	0.021	0.021	0.000	0.000	0.000	0.000
22	A	114	MET	0	-0.003	-0.007	12.399	0.009	0.009	0.000	0.000	0.000	0.000
23	A	115	GLY	0	-0.089	-0.046	13.294	0.046	0.046	0.000	0.000	0.000	0.000
24	A	116	GLU	-1	-0.827	-0.891	14.941	0.103	0.103	0.000	0.000	0.000	0.000
25	A	117	PHE	0	0.035	0.006	8.947	0.040	0.040	0.000	0.000	0.000	0.000
26	A	118	ARG	1	0.965	0.988	8.925	-0.224	-0.224	0.000	0.000	0.000	0.000
27	A	119	PRO	0	-0.044	-0.023	9.695	0.129	0.129	0.000	0.000	0.000	0.000
28	A	120	MET	0	-0.020	0.000	12.125	0.050	0.050	0.000	0.000	0.000	0.000
29	A	121	TRP	0	-0.027	-0.022	8.338	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	122	PRO	0	-0.013	-0.001	6.979	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	123	GLN	0	-0.068	-0.045	3.236	2.875	3.741	0.135	-0.406	-0.596	-0.002
32	A	124	VAL	0	-0.006	0.015	2.927	-2.419	-1.850	0.501	-0.686	-0.384	-0.007
33	A	125	GLU	-1	-0.880	-0.935	2.021	-10.409	-10.595	8.339	-4.667	-3.485	-0.053
34	A	126	LEU	0	-0.066	-0.047	4.557	-0.126	-0.147	-0.001	-0.015	0.037	0.000
35	A	127	ASP	-1	-0.856	-0.932	8.366	-0.460	-0.460	0.000	0.000	0.000	0.000
36	A	128	ILE	0	-0.053	-0.028	11.047	0.028	0.028	0.000	0.000	0.000	0.000
37	A	129	VAL	0	0.007	0.013	14.014	0.027	0.027	0.000	0.000	0.000	0.000
38	A	130	SER	0	-0.055	-0.049	16.500	0.025	0.025	0.000	0.000	0.000	0.000
39	A	131	GLY	0	0.020	0.002	19.999	0.003	0.003	0.000	0.000	0.000	0.000
40	A	132	PHE	0	-0.073	-0.061	19.291	0.005	0.005	0.000	0.000	0.000	0.000
41	A	133	GLN	0	-0.064	-0.042	24.591	0.010	0.010	0.000	0.000	0.000	0.000
42	A	134	ALA	0	-0.005	-0.001	25.896	0.009	0.009	0.000	0.000	0.000	0.000
43	A	135	ASP	-1	-0.759	-0.889	25.493	-0.197	-0.197	0.000	0.000	0.000	0.000
44	A	136	PRO	0	-0.017	0.002	20.623	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	137	VAL	0	0.028	0.000	20.701	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	138	GLY	0	0.016	0.000	21.820	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	139	LEU	0	-0.059	-0.037	18.339	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	140	LEU	0	-0.006	0.024	16.789	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	141	LEU	0	0.013	0.010	18.209	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	142	GLN	0	-0.067	-0.032	20.175	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	143	HIS	0	-0.017	-0.003	15.279	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	144	ARG	1	0.833	0.929	14.618	0.238	0.238	0.000	0.000	0.000	0.000
53	A	145	ALA	0	0.006	0.009	13.528	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	146	ASP	-1	-0.772	-0.850	10.513	-0.902	-0.902	0.000	0.000	0.000	0.000
55	A	147	LEU	0	-0.009	-0.004	13.564	0.040	0.040	0.000	0.000	0.000	0.000
56	A	148	ALA	0	0.000	0.012	15.741	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	149	ILE	0	-0.022	-0.006	18.905	0.016	0.016	0.000	0.000	0.000	0.000
58	A	150	VAL	0	-0.001	-0.001	21.621	0.004	0.004	0.000	0.000	0.000	0.000
59	A	151	SER	0	0.015	-0.004	25.199	0.005	0.005	0.000	0.000	0.000	0.000
60	A	152	GLU	-1	-0.892	-0.941	28.289	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	153	ALA	0	-0.006	-0.002	27.921	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	154	GLU	-1	-0.895	-0.921	28.950	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	155	LYS	1	0.935	0.943	28.993	0.098	0.098	0.000	0.000	0.000	0.000
64	A	156	GLN	0	0.009	0.002	26.532	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	157	ASN	0	-0.046	-0.042	27.448	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	158	GLY	0	0.022	0.013	24.087	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	159	ILE	0	0.015	0.027	21.200	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	160	SER	0	-0.045	-0.019	22.132	0.017	0.017	0.000	0.000	0.000	0.000
69	A	161	PHE	0	0.030	0.011	22.446	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	162	GLN	0	0.014	0.009	20.766	0.020	0.020	0.000	0.000	0.000	0.000
71	A	163	PRO	0	0.012	0.019	24.072	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	164	LEU	0	-0.044	-0.009	21.672	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	165	PHE	0	0.051	0.006	25.188	0.009	0.009	0.000	0.000	0.000	0.000
74	A	166	ALA	0	0.000	0.009	29.217	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	167	TYR	0	0.072	0.037	29.079	0.006	0.006	0.000	0.000	0.000	0.000
76	A	168	GLU	-1	-0.835	-0.911	34.352	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	169	MET	0	-0.053	-0.015	34.299	0.002	0.002	0.000	0.000	0.000	0.000
78	A	170	VAL	0	0.012	0.017	37.291	0.001	0.001	0.000	0.000	0.000	0.000
79	A	171	GLY	0	0.043	0.020	39.798	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	172	ILE	0	-0.046	-0.031	39.136	0.003	0.003	0.000	0.000	0.000	0.000
81	A	173	CYS	0	-0.024	-0.024	43.011	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	174	ALA	0	0.065	0.034	45.917	0.001	0.001	0.000	0.000	0.000	0.000
83	A	175	PRO	0	0.029	0.010	47.644	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	176	ASP	-1	-0.904	-0.947	50.245	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	177	HIS	0	-0.079	-0.035	49.203	0.001	0.001	0.000	0.000	0.000	0.000
86	A	178	PRO	0	0.025	-0.003	52.019	0.000	0.000	0.000	0.000	0.000	0.000
87	A	179	LEU	0	0.037	0.018	49.042	0.000	0.000	0.000	0.000	0.000	0.000
88	A	180	ALA	0	0.041	0.027	50.341	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	181	ALA	0	-0.051	-0.012	51.290	0.001	0.001	0.000	0.000	0.000	0.000
90	A	182	LYS	1	0.792	0.887	51.832	0.025	0.025	0.000	0.000	0.000	0.000
91	A	183	ASN	0	0.014	-0.013	50.603	0.000	0.000	0.000	0.000	0.000	0.000
92	A	184	VAL	0	0.012	0.014	47.887	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	185	TRP	0	-0.071	-0.035	44.533	0.000	0.000	0.000	0.000	0.000	0.000
94	A	186	THR	0	0.003	-0.028	47.544	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	187	ALA	0	0.059	0.011	47.053	0.000	0.000	0.000	0.000	0.000	0.000
96	A	188	GLU	-1	-0.777	-0.898	48.028	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	189	ASP	-1	-0.791	-0.847	49.729	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	190	PHE	0	0.037	0.005	43.612	0.001	0.001	0.000	0.000	0.000	0.000
99	A	191	ILE	0	-0.049	-0.011	48.276	0.000	0.000	0.000	0.000	0.000	0.000
100	A	192	GLY	0	-0.015	-0.006	50.565	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	193	GLU	-1	-0.873	-0.930	47.609	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	194	THR	0	-0.049	-0.027	44.115	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	195	LEU	0	0.017	0.016	40.661	0.002	0.002	0.000	0.000	0.000	0.000
104	A	196	ILE	0	-0.035	-0.030	38.144	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	197	THR	0	-0.035	-0.022	35.828	0.001	0.001	0.000	0.000	0.000	0.000
106	A	198	TYR	0	0.048	-0.002	30.969	0.003	0.003	0.000	0.000	0.000	0.000
107	A	199	PRO	0	-0.059	-0.011	31.011	0.001	0.001	0.000	0.000	0.000	0.000
108	A	200	VAL	0	0.028	0.028	29.109	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	201	PRO	0	0.035	0.018	31.233	0.007	0.007	0.000	0.000	0.000	0.000
110	A	202	ASP	-1	-0.793	-0.913	33.730	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	203	GLU	-1	-0.869	-0.912	32.263	-0.097	-0.097	0.000	0.000	0.000	0.000
112	A	204	MET	0	-0.037	-0.013	26.889	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	205	LEU	0	-0.062	-0.025	31.574	0.004	0.004	0.000	0.000	0.000	0.000
114	A	206	ASP	-1	-0.742	-0.849	33.874	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	207	LEU	0	-0.004	0.010	35.487	0.002	0.002	0.000	0.000	0.000	0.000
116	A	208	PRO	0	0.005	-0.017	37.657	0.002	0.002	0.000	0.000	0.000	0.000
117	A	209	LYS	1	0.857	0.926	32.508	0.103	0.103	0.000	0.000	0.000	0.000
118	A	210	LYS	1	0.829	0.898	34.819	0.074	0.074	0.000	0.000	0.000	0.000
119	A	211	ILE	0	-0.034	-0.019	40.115	0.003	0.003	0.000	0.000	0.000	0.000
120	A	212	LEU	0	-0.064	-0.015	42.411	0.003	0.003	0.000	0.000	0.000	0.000
121	A	213	ILE	0	0.041	0.024	40.449	0.002	0.002	0.000	0.000	0.000	0.000
122	A	214	PRO	0	-0.017	0.000	42.259	0.001	0.001	0.000	0.000	0.000	0.000
123	A	215	LYS	1	0.811	0.890	45.143	0.042	0.042	0.000	0.000	0.000	0.000
124	A	216	ASN	0	-0.055	-0.031	47.171	0.001	0.001	0.000	0.000	0.000	0.000
125	A	217	ILE	0	-0.043	-0.002	46.851	0.002	0.002	0.000	0.000	0.000	0.000
126	A	218	ASN	0	0.032	0.008	44.105	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	219	PRO	0	0.015	0.033	44.462	0.001	0.001	0.000	0.000	0.000	0.000
128	A	220	PRO	0	0.006	-0.008	44.878	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	221	ARG	1	0.843	0.906	39.877	0.055	0.055	0.000	0.000	0.000	0.000
130	A	222	ARG	1	0.931	0.967	40.473	0.031	0.031	0.000	0.000	0.000	0.000
131	A	223	HIS	0	-0.019	-0.012	35.670	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	224	SER	0	-0.012	-0.015	34.767	0.005	0.005	0.000	0.000	0.000	0.000
133	A	225	GLU	-1	-0.780	-0.891	29.208	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	226	LEU	0	-0.032	-0.009	29.266	0.000	0.000	0.000	0.000	0.000	0.000
135	A	227	THR	0	0.114	0.048	30.484	0.001	0.001	0.000	0.000	0.000	0.000
136	A	228	ILE	0	0.034	0.024	32.731	0.001	0.001	0.000	0.000	0.000	0.000
137	A	229	ALA	0	0.003	0.001	34.981	0.002	0.002	0.000	0.000	0.000	0.000
138	A	230	ILE	0	0.009	0.016	34.279	0.001	0.001	0.000	0.000	0.000	0.000
139	A	231	ILE	0	0.011	0.013	36.370	0.001	0.001	0.000	0.000	0.000	0.000
140	A	232	GLN	0	0.030	0.012	39.248	0.001	0.001	0.000	0.000	0.000	0.000
141	A	233	LEU	0	-0.036	-0.006	39.539	0.001	0.001	0.000	0.000	0.000	0.000
142	A	234	VAL	0	-0.012	0.013	41.186	0.001	0.001	0.000	0.000	0.000	0.000
143	A	235	ALA	0	0.034	0.022	43.369	0.001	0.001	0.000	0.000	0.000	0.000
144	A	236	SER	0	-0.081	-0.046	44.816	0.002	0.002	0.000	0.000	0.000	0.000
145	A	237	ARG	1	0.870	0.933	47.009	0.014	0.014	0.000	0.000	0.000	0.000
146	A	238	ARG	1	0.795	0.888	44.982	0.016	0.016	0.000	0.000	0.000	0.000
147	A	239	GLY	0	0.047	0.019	44.650	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	240	ILE	0	-0.022	0.009	44.142	0.002	0.002	0.000	0.000	0.000	0.000
149	A	241	ALA	0	0.011	0.002	38.698	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	242	ALA	0	0.007	-0.002	38.701	0.002	0.002	0.000	0.000	0.000	0.000
151	A	243	LEU	0	-0.027	-0.008	33.539	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	244	PRO	0	0.065	0.036	31.317	0.002	0.002	0.000	0.000	0.000	0.000
153	A	245	TYR	0	-0.031	-0.016	34.473	0.004	0.004	0.000	0.000	0.000	0.000
154	A	246	TRP	0	0.032	0.011	28.132	0.006	0.006	0.000	0.000	0.000	0.000
155	A	247	THR	0	0.000	-0.006	31.086	0.003	0.003	0.000	0.000	0.000	0.000
156	A	248	VAL	0	-0.020	-0.018	33.346	0.004	0.004	0.000	0.000	0.000	0.000
157	A	249	MET	0	0.004	0.017	36.432	0.002	0.002	0.000	0.000	0.000	0.000
158	A	250	PRO	0	0.044	0.019	33.952	0.002	0.002	0.000	0.000	0.000	0.000
159	A	251	TYR	0	-0.016	-0.026	33.524	0.005	0.005	0.000	0.000	0.000	0.000
160	A	252	LEU	0	-0.026	0.003	39.790	0.001	0.001	0.000	0.000	0.000	0.000
161	A	253	GLU	-1	-0.923	-0.967	38.526	0.005	0.005	0.000	0.000	0.000	0.000
162	A	254	LYS	1	0.814	0.918	38.231	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	255	GLY	0	-0.010	0.005	43.670	0.000	0.000	0.000	0.000	0.000	0.000
164	A	256	TYR	0	-0.031	-0.019	39.916	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	257	VAL	0	0.001	-0.005	41.211	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	258	VAL	0	-0.028	-0.007	44.596	0.002	0.002	0.000	0.000	0.000	0.000
167	A	259	HIS	0	0.044	0.010	42.347	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	260	ARG	1	0.814	0.907	44.212	0.020	0.020	0.000	0.000	0.000	0.000
169	A	261	GLN	0	-0.010	0.002	43.635	0.000	0.000	0.000	0.000	0.000	0.000
170	A	262	ILE	0	-0.018	-0.015	41.086	0.001	0.001	0.000	0.000	0.000	0.000
171	A	263	THR	0	0.011	-0.011	44.190	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	264	ALA	0	-0.032	-0.018	46.686	0.001	0.001	0.000	0.000	0.000	0.000
173	A	265	ASP	-1	-0.915	-0.955	45.206	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	266	GLY	0	0.004	0.018	43.087	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	267	LEU	0	-0.052	-0.028	37.562	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	268	GLN	0	0.030	0.025	35.526	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	269	SER	0	-0.020	-0.030	32.050	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	270	LYS	1	0.883	0.924	31.471	0.074	0.074	0.000	0.000	0.000	0.000
179	A	271	LEU	0	0.013	0.014	25.808	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	272	TYR	0	0.024	-0.006	25.235	0.008	0.008	0.000	0.000	0.000	0.000
181	A	273	ALA	0	0.041	0.027	19.602	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	274	ALA	0	-0.020	-0.011	20.459	0.011	0.011	0.000	0.000	0.000	0.000
183	A	275	ILE	0	0.033	0.010	16.626	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	276	ARG	1	0.835	0.892	13.212	0.610	0.610	0.000	0.000	0.000	0.000
185	A	277	THR	0	-0.047	-0.031	19.016	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	278	GLU	-1	-0.852	-0.945	16.785	-0.398	-0.398	0.000	0.000	0.000	0.000
187	A	279	ASP	-1	-0.806	-0.884	13.969	-0.668	-0.668	0.000	0.000	0.000	0.000
188	A	280	THR	0	-0.015	-0.009	16.237	0.005	0.005	0.000	0.000	0.000	0.000
189	A	281	ASP	-1	-0.905	-0.943	17.948	-0.232	-0.232	0.000	0.000	0.000	0.000
190	A	282	LYS	1	0.830	0.906	10.718	0.799	0.799	0.000	0.000	0.000	0.000
191	A	283	SER	0	0.007	-0.002	14.172	0.022	0.022	0.000	0.000	0.000	0.000
192	A	284	TYR	0	0.005	-0.014	8.457	0.087	0.087	0.000	0.000	0.000	0.000
193	A	285	LEU	0	0.031	0.028	11.843	0.042	0.042	0.000	0.000	0.000	0.000
194	A	286	ASN	0	-0.010	-0.007	14.319	0.070	0.070	0.000	0.000	0.000	0.000
195	A	287	ASN	0	-0.005	-0.001	14.830	0.039	0.039	0.000	0.000	0.000	0.000
196	A	288	PHE	0	0.045	0.015	13.912	0.030	0.030	0.000	0.000	0.000	0.000
197	A	289	CYS	0	-0.036	-0.022	15.911	0.021	0.021	0.000	0.000	0.000	0.000
198	A	290	GLN	0	-0.096	-0.050	19.121	0.005	0.005	0.000	0.000	0.000	0.000
199	A	291	ILE	0	0.027	0.026	15.692	0.013	0.013	0.000	0.000	0.000	0.000
200	A	292	ILE	0	-0.012	-0.003	18.325	0.014	0.014	0.000	0.000	0.000	0.000
201	A	293	ARG	1	0.815	0.901	21.356	0.121	0.121	0.000	0.000	0.000	0.000
202	A	294	GLU	-1	-0.882	-0.937	22.767	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	295	ARG	1	0.838	0.897	20.515	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	296	GLY	0	0.054	0.023	24.530	0.004	0.004	0.000	0.000	0.000	0.000
205	A	297	PHE	0	-0.037	-0.042	26.791	0.004	0.004	0.000	0.000	0.000	0.000
206	A	298	ALA	0	-0.058	-0.017	27.620	0.004	0.004	0.000	0.000	0.000	0.000
207	A	299	ASP	-1	-0.986	-0.974	27.313	0.011	0.011	0.000	0.000	0.000	0.000
208	A	300	LEU	0	-0.033	-0.008	27.022	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	301	PRO	0	-0.016	-0.010	31.042	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	302	GLY	0	0.006	-0.019	34.829	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	303	LEU	0	-0.051	-0.005	28.772	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	304	SER	0	-0.065	-0.037	33.032	0.003	0.003	0.000	0.000	0.000	0.000
213	A	305	GLU	-1	-0.896	-0.954	31.824	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	306	LEU	0	-0.095	-0.045	29.309	0.000	0.000	0.000	0.000	0.000	0.000
215	A	307	GLU	-1	-0.960	-0.968	30.883	-0.074	-0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:GLY)