FMO DATABASE

FMODB ID: 5272Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2546092.545185
FMO2-HF: Nuclear repulsion	2460427.09683
FMO2-HF: Total energy	-85665.448355
FMO2-MP2: Total energy	-85913.171267

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.
-6.536	-2.849	7.321	-6.37	-4.637	-0.034

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 : 0.002 / q_NPA : -0.010

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	-0.061	-0.034	3.854	-0.772	0.333	-0.007	-0.522	-0.574	0.001
4	A	95	GLY	0	0.021	0.017	4.091	1.053	1.171	-0.001	-0.022	-0.095	0.000
5	A	96	GLU	-1	-0.926	-0.962	4.003	-2.417	-2.215	0.001	-0.041	-0.161	0.000
6	A	97	LEU	0	-0.047	-0.027	6.555	0.300	0.300	0.000	0.000	0.000	0.000
7	A	98	ARG	1	0.843	0.921	9.624	0.968	0.968	0.000	0.000	0.000	0.000
8	A	99	ILE	0	0.000	-0.022	11.645	0.053	0.053	0.000	0.000	0.000	0.000
9	A	100	ALA	0	0.008	0.016	14.881	0.018	0.018	0.000	0.000	0.000	0.000
10	A	101	VAL	0	-0.011	-0.019	18.107	0.020	0.020	0.000	0.000	0.000	0.000
11	A	102	GLU	-1	-0.764	-0.872	21.003	-0.189	-0.189	0.000	0.000	0.000	0.000
12	A	103	CYS	0	-0.024	0.005	23.281	0.022	0.022	0.000	0.000	0.000	0.000
13	A	104	HIS	0	0.027	-0.015	24.803	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	105	THR	0	-0.018	-0.014	26.195	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	107	PHE	0	0.029	0.010	19.754	0.000	0.000	0.000	0.000	0.000	0.000
16	A	108	ASP	-1	-0.905	-0.948	22.485	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	109	TRP	0	0.031	0.009	21.442	0.005	0.005	0.000	0.000	0.000	0.000
18	A	110	LEU	0	-0.031	-0.015	17.996	0.003	0.003	0.000	0.000	0.000	0.000
19	A	111	MET	0	-0.006	0.003	17.395	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	112	PRO	0	-0.015	-0.016	17.736	0.012	0.012	0.000	0.000	0.000	0.000
21	A	113	ALA	0	0.019	0.023	18.183	0.017	0.017	0.000	0.000	0.000	0.000
22	A	114	MET	0	-0.002	-0.006	12.526	0.009	0.009	0.000	0.000	0.000	0.000
23	A	115	GLY	0	-0.064	-0.035	13.328	0.029	0.029	0.000	0.000	0.000	0.000
24	A	116	GLU	-1	-0.890	-0.941	15.328	0.049	0.049	0.000	0.000	0.000	0.000
25	A	117	PHE	0	0.028	0.007	8.911	0.043	0.043	0.000	0.000	0.000	0.000
26	A	118	ARG	1	0.983	0.987	8.870	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	119	PRO	0	-0.038	-0.019	9.443	0.096	0.096	0.000	0.000	0.000	0.000
28	A	120	MET	0	-0.015	0.001	11.408	0.077	0.077	0.000	0.000	0.000	0.000
29	A	121	TRP	0	-0.040	-0.025	8.166	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	122	PRO	0	-0.009	-0.010	6.562	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	123	GLN	0	-0.058	-0.032	2.677	4.329	5.700	1.308	-1.084	-1.596	-0.003
32	A	124	VAL	0	-0.016	0.010	2.778	-2.743	-2.399	0.923	-0.630	-0.637	-0.008
33	A	125	GLU	-1	-0.911	-0.952	1.945	-6.079	-5.516	5.098	-4.052	-1.610	-0.024
34	A	126	LEU	0	-0.074	-0.040	4.552	-0.020	-0.036	-0.001	-0.019	0.036	0.000
35	A	127	ASP	-1	-0.863	-0.935	8.361	-0.539	-0.539	0.000	0.000	0.000	0.000
36	A	128	ILE	0	-0.068	-0.025	11.014	0.037	0.037	0.000	0.000	0.000	0.000
37	A	129	VAL	0	-0.017	-0.005	14.365	0.004	0.004	0.000	0.000	0.000	0.000
38	A	130	SER	0	-0.041	-0.051	16.748	0.026	0.026	0.000	0.000	0.000	0.000
39	A	131	GLY	0	0.009	0.012	20.267	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	132	PHE	0	-0.055	-0.040	19.461	0.003	0.003	0.000	0.000	0.000	0.000
41	A	133	GLN	0	-0.077	-0.039	24.853	0.014	0.014	0.000	0.000	0.000	0.000
42	A	134	ALA	0	-0.007	-0.007	26.263	0.010	0.010	0.000	0.000	0.000	0.000
43	A	135	ASP	-1	-0.820	-0.930	25.611	-0.178	-0.178	0.000	0.000	0.000	0.000
44	A	136	PRO	0	-0.006	-0.003	21.201	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	137	VAL	0	0.034	0.024	21.262	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	138	GLY	0	0.014	0.000	22.550	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	139	LEU	0	-0.007	-0.017	18.543	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	140	LEU	0	-0.004	0.029	17.279	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	141	LEU	0	0.000	0.007	18.840	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	142	GLN	0	-0.040	-0.023	20.462	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	143	HIS	0	-0.006	0.013	15.566	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	144	ARG	1	0.854	0.923	14.891	0.237	0.237	0.000	0.000	0.000	0.000
53	A	145	ALA	0	0.022	0.012	14.158	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	146	ASP	-1	-0.779	-0.865	10.939	-0.871	-0.871	0.000	0.000	0.000	0.000
55	A	147	LEU	0	0.009	-0.002	13.954	0.045	0.045	0.000	0.000	0.000	0.000
56	A	148	ALA	0	0.001	0.011	16.323	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	149	ILE	0	-0.024	0.003	19.350	0.017	0.017	0.000	0.000	0.000	0.000
58	A	150	VAL	0	-0.012	-0.011	21.975	0.003	0.003	0.000	0.000	0.000	0.000
59	A	151	SER	0	0.033	-0.003	25.428	0.005	0.005	0.000	0.000	0.000	0.000
60	A	152	GLU	-1	-0.959	-0.978	28.688	-0.094	-0.094	0.000	0.000	0.000	0.000
61	A	153	ALA	0	-0.027	-0.004	28.379	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	154	GLU	-1	-0.940	-0.965	29.113	-0.135	-0.135	0.000	0.000	0.000	0.000
63	A	155	LYS	1	0.933	0.950	29.643	0.092	0.092	0.000	0.000	0.000	0.000
64	A	156	GLN	0	0.097	0.044	27.375	0.003	0.003	0.000	0.000	0.000	0.000
65	A	157	ASN	0	-0.063	-0.041	28.216	0.001	0.001	0.000	0.000	0.000	0.000
66	A	158	GLY	0	0.025	0.012	24.906	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	159	ILE	0	-0.009	0.026	21.831	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	160	SER	0	-0.021	-0.006	21.747	0.021	0.021	0.000	0.000	0.000	0.000
69	A	161	PHE	0	0.010	0.001	22.824	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	162	GLN	0	0.016	0.003	20.950	0.027	0.027	0.000	0.000	0.000	0.000
71	A	163	PRO	0	0.010	0.013	24.550	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	164	LEU	0	-0.026	-0.007	21.861	0.000	0.000	0.000	0.000	0.000	0.000
73	A	165	PHE	0	0.031	-0.006	25.062	0.009	0.009	0.000	0.000	0.000	0.000
74	A	166	ALA	0	-0.016	0.007	29.358	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	167	TYR	0	0.038	0.006	29.017	0.007	0.007	0.000	0.000	0.000	0.000
76	A	168	GLU	-1	-0.912	-0.951	34.415	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	169	MET	0	-0.058	-0.024	34.699	0.000	0.000	0.000	0.000	0.000	0.000
78	A	170	VAL	0	0.019	0.013	37.591	0.002	0.002	0.000	0.000	0.000	0.000
79	A	171	GLY	0	0.026	0.011	39.940	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	172	ILE	0	-0.035	-0.017	39.415	0.003	0.003	0.000	0.000	0.000	0.000
81	A	173	CYS	0	-0.021	-0.021	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	174	ALA	0	0.022	0.015	46.076	0.001	0.001	0.000	0.000	0.000	0.000
83	A	175	PRO	0	0.023	0.000	47.477	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	176	ASP	-1	-0.897	-0.935	50.202	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	177	HIS	0	-0.111	-0.047	49.560	0.001	0.001	0.000	0.000	0.000	0.000
86	A	178	PRO	0	0.035	-0.009	52.097	0.000	0.000	0.000	0.000	0.000	0.000
87	A	179	LEU	0	0.035	0.018	48.773	0.001	0.001	0.000	0.000	0.000	0.000
88	A	180	ALA	0	0.018	0.022	50.630	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	181	ALA	0	-0.022	-0.001	51.578	0.001	0.001	0.000	0.000	0.000	0.000
90	A	182	LYS	1	0.806	0.905	52.241	0.030	0.030	0.000	0.000	0.000	0.000
91	A	183	ASN	0	0.028	-0.002	51.035	0.000	0.000	0.000	0.000	0.000	0.000
92	A	184	VAL	0	-0.011	-0.001	48.557	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	185	TRP	0	-0.038	-0.027	44.735	0.000	0.000	0.000	0.000	0.000	0.000
94	A	186	THR	0	0.001	-0.009	47.956	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	187	ALA	0	0.057	0.008	47.487	0.000	0.000	0.000	0.000	0.000	0.000
96	A	188	GLU	-1	-0.857	-0.950	48.477	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	189	ASP	-1	-0.825	-0.882	50.078	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	190	PHE	0	-0.011	-0.022	43.798	0.000	0.000	0.000	0.000	0.000	0.000
99	A	191	ILE	0	-0.054	-0.012	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	192	GLY	0	-0.015	-0.002	50.811	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	193	GLU	-1	-0.887	-0.953	47.735	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	194	THR	0	-0.029	-0.002	44.459	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	195	LEU	0	-0.006	-0.013	40.697	0.001	0.001	0.000	0.000	0.000	0.000
104	A	196	ILE	0	-0.045	-0.040	38.264	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	197	THR	0	-0.015	-0.002	35.981	0.001	0.001	0.000	0.000	0.000	0.000
106	A	198	TYR	0	0.036	-0.011	31.026	0.002	0.002	0.000	0.000	0.000	0.000
107	A	199	PRO	0	-0.076	-0.032	31.117	0.002	0.002	0.000	0.000	0.000	0.000
108	A	200	VAL	0	0.037	0.022	28.969	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	201	PRO	0	0.010	0.008	31.205	0.007	0.007	0.000	0.000	0.000	0.000
110	A	202	ASP	-1	-0.768	-0.914	33.989	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	203	GLU	-1	-0.955	-0.963	32.891	-0.097	-0.097	0.000	0.000	0.000	0.000
112	A	204	MET	0	-0.033	-0.019	27.123	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	205	LEU	0	-0.038	-0.016	31.772	0.003	0.003	0.000	0.000	0.000	0.000
114	A	206	ASP	-1	-0.772	-0.880	33.775	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	207	LEU	0	-0.007	0.006	36.005	0.002	0.002	0.000	0.000	0.000	0.000
116	A	208	PRO	0	0.003	-0.020	37.741	0.002	0.002	0.000	0.000	0.000	0.000
117	A	209	LYS	1	0.981	1.017	32.897	0.104	0.104	0.000	0.000	0.000	0.000
118	A	210	LYS	1	0.856	0.923	35.298	0.079	0.079	0.000	0.000	0.000	0.000
119	A	211	ILE	0	-0.041	-0.020	40.434	0.004	0.004	0.000	0.000	0.000	0.000
120	A	212	LEU	0	-0.045	-0.020	42.749	0.002	0.002	0.000	0.000	0.000	0.000
121	A	213	ILE	0	0.040	0.028	40.831	0.002	0.002	0.000	0.000	0.000	0.000
122	A	214	PRO	0	-0.016	-0.002	42.897	0.002	0.002	0.000	0.000	0.000	0.000
123	A	215	LYS	1	0.896	0.947	45.842	0.045	0.045	0.000	0.000	0.000	0.000
124	A	216	ASN	0	-0.058	-0.022	47.638	0.001	0.001	0.000	0.000	0.000	0.000
125	A	217	ILE	0	-0.038	-0.013	46.979	0.002	0.002	0.000	0.000	0.000	0.000
126	A	218	ASN	0	0.029	0.016	44.410	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	219	PRO	0	0.026	0.037	44.459	0.001	0.001	0.000	0.000	0.000	0.000
128	A	220	PRO	0	0.024	0.018	45.206	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	221	ARG	1	0.818	0.892	40.349	0.059	0.059	0.000	0.000	0.000	0.000
130	A	222	ARG	1	0.936	0.967	40.847	0.040	0.040	0.000	0.000	0.000	0.000
131	A	223	HIS	0	0.002	0.002	35.721	0.000	0.000	0.000	0.000	0.000	0.000
132	A	224	SER	0	-0.030	-0.028	34.901	0.004	0.004	0.000	0.000	0.000	0.000
133	A	225	GLU	-1	-0.781	-0.888	28.667	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	226	LEU	0	-0.029	-0.007	29.301	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	227	THR	0	0.139	0.062	30.758	0.001	0.001	0.000	0.000	0.000	0.000
136	A	228	ILE	0	0.019	0.011	32.581	0.003	0.003	0.000	0.000	0.000	0.000
137	A	229	ALA	0	-0.012	0.005	34.813	0.003	0.003	0.000	0.000	0.000	0.000
138	A	230	ILE	0	0.011	0.010	34.371	0.002	0.002	0.000	0.000	0.000	0.000
139	A	231	ILE	0	0.025	0.015	36.369	0.002	0.002	0.000	0.000	0.000	0.000
140	A	232	GLN	0	0.012	0.007	39.215	0.003	0.003	0.000	0.000	0.000	0.000
141	A	233	LEU	0	-0.037	-0.001	39.422	0.002	0.002	0.000	0.000	0.000	0.000
142	A	234	VAL	0	-0.002	0.010	41.055	0.001	0.001	0.000	0.000	0.000	0.000
143	A	235	ALA	0	0.034	0.012	43.326	0.001	0.001	0.000	0.000	0.000	0.000
144	A	236	SER	0	-0.072	-0.033	44.938	0.002	0.002	0.000	0.000	0.000	0.000
145	A	237	ARG	1	0.901	0.941	47.120	0.022	0.022	0.000	0.000	0.000	0.000
146	A	238	ARG	1	0.842	0.926	44.833	0.025	0.025	0.000	0.000	0.000	0.000
147	A	239	GLY	0	0.031	0.013	44.959	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	240	ILE	0	0.004	0.010	44.229	0.002	0.002	0.000	0.000	0.000	0.000
149	A	241	ALA	0	0.014	0.009	38.778	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	242	ALA	0	0.005	0.009	38.635	0.003	0.003	0.000	0.000	0.000	0.000
151	A	243	LEU	0	-0.025	-0.018	33.858	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	244	PRO	0	0.074	0.036	31.530	0.002	0.002	0.000	0.000	0.000	0.000
153	A	245	TYR	0	-0.018	-0.007	34.686	0.004	0.004	0.000	0.000	0.000	0.000
154	A	246	TRP	0	0.031	0.006	28.174	0.005	0.005	0.000	0.000	0.000	0.000
155	A	247	THR	0	-0.002	0.001	31.408	0.002	0.002	0.000	0.000	0.000	0.000
156	A	248	VAL	0	-0.012	-0.017	33.451	0.004	0.004	0.000	0.000	0.000	0.000
157	A	249	MET	0	0.006	0.021	36.068	0.002	0.002	0.000	0.000	0.000	0.000
158	A	250	PRO	0	0.052	0.023	34.171	0.003	0.003	0.000	0.000	0.000	0.000
159	A	251	TYR	0	-0.036	-0.040	34.126	0.002	0.002	0.000	0.000	0.000	0.000
160	A	252	LEU	0	-0.043	-0.006	39.701	0.001	0.001	0.000	0.000	0.000	0.000
161	A	253	GLU	-1	-0.930	-0.961	39.183	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	254	LYS	1	0.869	0.936	37.952	0.009	0.009	0.000	0.000	0.000	0.000
163	A	255	GLY	0	0.014	0.020	43.316	0.001	0.001	0.000	0.000	0.000	0.000
164	A	256	TYR	0	-0.053	-0.024	39.780	0.000	0.000	0.000	0.000	0.000	0.000
165	A	257	VAL	0	0.002	-0.007	41.203	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	258	VAL	0	-0.017	0.002	44.514	0.002	0.002	0.000	0.000	0.000	0.000
167	A	259	HIS	0	0.046	0.009	42.395	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	260	ARG	1	0.822	0.905	44.273	0.027	0.027	0.000	0.000	0.000	0.000
169	A	261	GLN	0	0.066	0.049	44.228	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	262	ILE	0	-0.011	0.001	40.909	0.001	0.001	0.000	0.000	0.000	0.000
171	A	263	THR	0	-0.036	-0.030	44.358	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	264	ALA	0	-0.020	-0.020	46.979	0.001	0.001	0.000	0.000	0.000	0.000
173	A	265	ASP	-1	-0.895	-0.939	45.386	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	266	GLY	0	-0.022	0.006	43.465	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	267	LEU	0	-0.022	-0.013	37.525	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	268	GLN	0	0.004	0.008	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	269	SER	0	-0.029	-0.026	31.980	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	270	LYS	1	0.919	0.951	31.679	0.077	0.077	0.000	0.000	0.000	0.000
179	A	271	LEU	0	0.035	0.018	25.393	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	272	TYR	0	0.018	0.003	25.509	0.009	0.009	0.000	0.000	0.000	0.000
181	A	273	ALA	0	0.014	0.017	19.978	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	274	ALA	0	-0.004	-0.008	21.218	0.008	0.008	0.000	0.000	0.000	0.000
183	A	275	ILE	0	0.043	0.015	16.958	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	276	ARG	1	0.859	0.921	13.831	0.563	0.563	0.000	0.000	0.000	0.000
185	A	277	THR	0	-0.035	-0.043	19.495	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	278	GLU	-1	-0.900	-0.960	17.173	-0.399	-0.399	0.000	0.000	0.000	0.000
187	A	279	ASP	-1	-0.850	-0.924	14.641	-0.583	-0.583	0.000	0.000	0.000	0.000
188	A	280	THR	0	-0.046	-0.026	16.862	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	281	ASP	-1	-0.892	-0.947	18.562	-0.189	-0.189	0.000	0.000	0.000	0.000
190	A	282	LYS	1	0.838	0.940	11.300	0.708	0.708	0.000	0.000	0.000	0.000
191	A	283	SER	0	0.021	-0.009	13.977	0.012	0.012	0.000	0.000	0.000	0.000
192	A	284	TYR	0	0.039	0.017	9.510	0.046	0.046	0.000	0.000	0.000	0.000
193	A	285	LEU	0	0.019	0.025	12.482	0.028	0.028	0.000	0.000	0.000	0.000
194	A	286	ASN	0	0.016	0.008	14.533	0.056	0.056	0.000	0.000	0.000	0.000
195	A	287	ASN	0	-0.020	-0.019	14.722	0.036	0.036	0.000	0.000	0.000	0.000
196	A	288	PHE	0	0.047	0.021	13.966	0.026	0.026	0.000	0.000	0.000	0.000
197	A	289	CYS	0	-0.036	-0.016	15.888	0.021	0.021	0.000	0.000	0.000	0.000
198	A	290	GLN	0	-0.015	-0.002	19.126	0.003	0.003	0.000	0.000	0.000	0.000
199	A	291	ILE	0	0.048	0.046	15.489	0.011	0.011	0.000	0.000	0.000	0.000
200	A	292	ILE	0	-0.018	-0.011	18.530	0.014	0.014	0.000	0.000	0.000	0.000
201	A	293	ARG	1	0.819	0.910	21.218	0.121	0.121	0.000	0.000	0.000	0.000
202	A	294	GLU	-1	-0.957	-0.972	22.103	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	295	ARG	1	0.887	0.943	20.124	0.010	0.010	0.000	0.000	0.000	0.000
204	A	296	GLY	0	0.027	0.013	24.186	0.005	0.005	0.000	0.000	0.000	0.000
205	A	297	PHE	0	-0.035	-0.035	26.534	0.004	0.004	0.000	0.000	0.000	0.000
206	A	298	ALA	0	-0.045	-0.001	27.384	0.004	0.004	0.000	0.000	0.000	0.000
207	A	299	ASP	-1	-0.972	-0.976	27.225	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	300	LEU	0	-0.045	-0.021	27.393	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	301	PRO	0	-0.019	-0.003	31.065	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	302	GLY	0	0.002	-0.024	34.717	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	303	LEU	0	-0.049	-0.003	28.977	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	304	SER	0	-0.043	-0.022	33.390	0.003	0.003	0.000	0.000	0.000	0.000
213	A	305	GLU	-1	-0.909	-0.960	31.773	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	306	LEU	0	-0.066	-0.031	29.544	0.001	0.001	0.000	0.000	0.000	0.000
215	A	307	GLU	-1	-0.981	-0.984	31.484	-0.068	-0.068	0.000	0.000	0.000	0.000

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