FMO DATABASE

FMODB ID: LJ5L9

Calculation Name: 1C0M-A-Xray372

Preferred Name: Rous sarcoma virus integrase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1C0M

Chain ID: A

ChEMBL ID: CHEMBL2750

UniProt ID: P03354

Base Structure: X-ray

Registration Date: 2023-06-21

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2559889.505125
FMO2-HF: Nuclear repulsion	2474317.510853
FMO2-HF: Total energy	-85571.994273
FMO2-MP2: Total energy	-85825.177763

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:49:GLY)

Summations of interaction energy for fragment #1(A:49: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.
0.974	4.942	0.673	-1.968	-2.673	0.001

Interaction energy analysis for fragmet #1(A:49:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.024

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	51	ASN	0	-0.064	-0.049	3.297	-0.352	1.817	0.011	-1.098	-1.082	0.003
4	A	52	PRO	0	-0.019	0.056	5.133	0.233	0.280	-0.001	-0.011	-0.035	0.000
5	A	53	ARG	1	0.966	0.959	7.840	0.811	0.811	0.000	0.000	0.000	0.000
6	A	54	GLY	0	0.000	0.013	9.844	-0.064	-0.064	0.000	0.000	0.000	0.000
7	A	55	LEU	0	0.015	0.000	10.992	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	56	GLY	0	0.015	0.002	13.745	0.030	0.030	0.000	0.000	0.000	0.000
9	A	57	PRO	0	-0.037	-0.028	16.762	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	58	LEU	0	-0.056	-0.025	19.241	0.008	0.008	0.000	0.000	0.000	0.000
11	A	59	GLN	0	0.027	0.031	14.532	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	60	ILE	0	0.031	0.002	10.524	0.018	0.018	0.000	0.000	0.000	0.000
13	A	61	TRP	0	-0.010	0.009	14.603	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	62	GLN	0	0.006	0.019	11.537	0.028	0.028	0.000	0.000	0.000	0.000
15	A	63	THR	0	-0.008	-0.002	15.990	0.009	0.009	0.000	0.000	0.000	0.000
16	A	64	ASP	-1	-0.795	-0.884	18.190	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	65	PHE	0	0.013	0.006	20.455	0.008	0.008	0.000	0.000	0.000	0.000
18	A	66	THR	0	0.027	0.026	23.189	0.000	0.000	0.000	0.000	0.000	0.000
19	A	67	LEU	0	0.011	0.010	25.257	0.005	0.005	0.000	0.000	0.000	0.000
20	A	68	GLU	-1	-0.793	-0.888	28.739	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	69	PRO	0	0.034	0.008	31.134	0.004	0.004	0.000	0.000	0.000	0.000
22	A	70	ARG	1	0.871	0.926	34.207	0.054	0.054	0.000	0.000	0.000	0.000
23	A	71	MET	0	-0.030	-0.008	33.211	0.002	0.002	0.000	0.000	0.000	0.000
24	A	72	ALA	0	0.018	0.038	35.923	0.002	0.002	0.000	0.000	0.000	0.000
25	A	73	PRO	0	0.046	0.010	37.554	0.000	0.000	0.000	0.000	0.000	0.000
26	A	74	ARG	1	0.886	0.941	35.639	0.033	0.033	0.000	0.000	0.000	0.000
27	A	75	SER	0	0.047	0.029	33.055	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	76	TRP	0	0.009	0.023	26.616	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	77	LEU	0	0.001	-0.004	27.791	0.003	0.003	0.000	0.000	0.000	0.000
30	A	78	ALA	0	0.011	0.023	25.240	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	79	VAL	0	0.009	-0.018	21.897	0.000	0.000	0.000	0.000	0.000	0.000
32	A	80	THR	0	0.021	0.019	20.412	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	81	VAL	0	-0.011	-0.007	17.448	0.004	0.004	0.000	0.000	0.000	0.000
34	A	82	ASP	-1	-0.705	-0.834	17.406	-0.204	-0.204	0.000	0.000	0.000	0.000
35	A	83	THR	0	-0.067	-0.091	12.571	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	84	ALA	0	0.004	0.030	13.991	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	85	SER	0	-0.018	-0.022	15.814	0.002	0.002	0.000	0.000	0.000	0.000
38	A	86	SER	0	-0.041	-0.039	18.284	0.012	0.012	0.000	0.000	0.000	0.000
39	A	87	ALA	0	0.009	0.016	19.177	0.011	0.011	0.000	0.000	0.000	0.000
40	A	88	ILE	0	-0.042	-0.034	21.215	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	89	VAL	0	0.041	0.014	23.420	0.010	0.010	0.000	0.000	0.000	0.000
42	A	90	VAL	0	0.003	-0.002	25.175	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	91	THR	0	0.016	0.003	27.651	0.003	0.003	0.000	0.000	0.000	0.000
44	A	92	GLN	0	-0.013	-0.009	29.696	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	93	HIS	0	0.013	0.014	29.423	0.000	0.000	0.000	0.000	0.000	0.000
46	A	94	GLY	0	0.017	0.000	32.772	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	95	ARG	1	0.958	0.971	32.672	0.013	0.013	0.000	0.000	0.000	0.000
48	A	96	VAL	0	0.033	0.038	26.155	0.000	0.000	0.000	0.000	0.000	0.000
49	A	97	THR	0	-0.005	-0.003	29.150	0.005	0.005	0.000	0.000	0.000	0.000
50	A	98	SER	0	0.096	0.045	26.762	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	99	VAL	0	0.018	0.021	28.420	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	100	ALA	0	-0.033	-0.006	29.711	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	101	VAL	0	0.051	0.016	23.864	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	102	GLN	0	0.028	0.014	26.554	0.000	0.000	0.000	0.000	0.000	0.000
55	A	103	HIS	0	0.021	0.015	28.245	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	104	HIS	0	-0.044	-0.036	24.280	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	105	TRP	0	0.031	-0.013	20.278	0.001	0.001	0.000	0.000	0.000	0.000
58	A	106	ALA	0	0.002	0.011	25.974	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	107	THR	0	-0.025	-0.011	29.210	0.000	0.000	0.000	0.000	0.000	0.000
60	A	108	ALA	0	-0.001	-0.005	24.688	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	109	ILE	0	-0.041	-0.012	25.079	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	110	ALA	0	-0.028	0.002	27.060	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	111	VAL	0	-0.044	-0.014	28.021	0.000	0.000	0.000	0.000	0.000	0.000
64	A	112	LEU	0	-0.040	-0.030	22.845	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	113	GLY	0	0.062	0.034	25.266	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	114	ARG	1	0.879	0.931	23.670	0.013	0.013	0.000	0.000	0.000	0.000
67	A	115	PRO	0	-0.010	0.015	19.223	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	116	LYS	1	0.944	0.964	17.218	0.056	0.056	0.000	0.000	0.000	0.000
69	A	117	ALA	0	0.022	0.011	14.839	0.028	0.028	0.000	0.000	0.000	0.000
70	A	118	ILE	0	-0.015	0.000	16.426	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	119	LYS	1	0.844	0.946	9.366	0.129	0.129	0.000	0.000	0.000	0.000
72	A	120	THR	0	0.027	0.018	14.138	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	121	ASP	-1	-0.757	-0.887	14.536	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	122	ASN	0	0.018	-0.029	15.555	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	123	GLY	0	0.062	0.048	18.582	0.006	0.006	0.000	0.000	0.000	0.000
76	A	124	SER	0	0.034	0.005	21.729	0.003	0.003	0.000	0.000	0.000	0.000
77	A	125	CYS	0	-0.077	-0.033	23.402	0.003	0.003	0.000	0.000	0.000	0.000
78	A	126	PHE	0	0.042	0.005	20.084	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	127	THR	0	-0.036	-0.016	19.672	0.007	0.007	0.000	0.000	0.000	0.000
80	A	128	SER	0	0.005	0.012	22.223	0.009	0.009	0.000	0.000	0.000	0.000
81	A	129	LYS	1	0.999	0.996	25.669	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	130	SER	0	-0.024	-0.013	27.528	0.000	0.000	0.000	0.000	0.000	0.000
83	A	131	THR	0	0.024	0.000	23.697	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	132	ARG	1	0.894	0.955	18.542	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	133	GLU	-1	-0.825	-0.907	24.293	0.029	0.029	0.000	0.000	0.000	0.000
86	A	134	TRP	0	-0.012	-0.005	24.757	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	135	LEU	0	0.006	-0.015	20.918	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	136	ALA	0	-0.004	0.003	24.161	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	137	ARG	1	0.896	0.942	25.163	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	138	TRP	0	0.004	0.009	25.539	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	139	GLY	0	0.018	0.016	24.385	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	140	ILE	0	-0.122	-0.055	19.775	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	141	ALA	0	0.039	0.019	16.437	0.011	0.011	0.000	0.000	0.000	0.000
94	A	142	HIS	0	0.012	-0.011	16.612	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	143	THR	0	-0.012	-0.006	10.360	0.044	0.044	0.000	0.000	0.000	0.000
96	A	144	THR	0	-0.033	-0.013	13.820	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	145	GLY	0	-0.049	-0.028	11.634	0.039	0.039	0.000	0.000	0.000	0.000
98	A	146	ILE	0	0.035	0.012	12.268	0.026	0.026	0.000	0.000	0.000	0.000
99	A	147	PRO	0	0.004	-0.003	14.482	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	148	GLY	0	0.048	0.035	15.686	0.010	0.010	0.000	0.000	0.000	0.000
101	A	149	ASN	0	-0.066	-0.037	13.933	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	150	SER	0	-0.001	0.018	10.058	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	151	GLN	0	0.031	-0.018	2.379	-0.064	0.348	0.431	-0.330	-0.512	0.000
104	A	152	GLY	0	0.013	-0.057	7.449	0.045	0.045	0.000	0.000	0.000	0.000
105	A	153	GLN	0	0.010	-0.005	9.563	0.043	0.043	0.000	0.000	0.000	0.000
106	A	154	ALA	0	0.028	0.021	11.399	0.022	0.022	0.000	0.000	0.000	0.000
107	A	155	MET	0	-0.088	-0.021	12.724	0.007	0.007	0.000	0.000	0.000	0.000
108	A	156	VAL	0	0.024	0.008	14.375	0.026	0.026	0.000	0.000	0.000	0.000
109	A	157	GLU	-1	-0.825	-0.902	16.309	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	158	ARG	1	0.912	0.950	17.106	0.211	0.211	0.000	0.000	0.000	0.000
111	A	159	ALA	0	-0.012	-0.008	18.771	0.017	0.017	0.000	0.000	0.000	0.000
112	A	160	ASN	0	0.010	0.000	20.710	0.020	0.020	0.000	0.000	0.000	0.000
113	A	161	ARG	1	0.953	0.994	22.063	0.127	0.127	0.000	0.000	0.000	0.000
114	A	162	LEU	0	0.007	-0.004	21.578	0.008	0.008	0.000	0.000	0.000	0.000
115	A	163	LEU	0	0.003	0.000	24.652	0.010	0.010	0.000	0.000	0.000	0.000
116	A	164	LYS	1	0.829	0.880	25.631	0.083	0.083	0.000	0.000	0.000	0.000
117	A	165	ASP	-1	-0.842	-0.904	26.920	-0.085	-0.085	0.000	0.000	0.000	0.000
118	A	166	ARG	1	0.936	0.960	28.938	0.084	0.084	0.000	0.000	0.000	0.000
119	A	167	ILE	0	0.008	0.009	30.268	0.006	0.006	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.831	0.902	30.284	0.074	0.074	0.000	0.000	0.000	0.000
121	A	169	VAL	0	-0.016	-0.011	33.193	0.003	0.003	0.000	0.000	0.000	0.000
122	A	170	LEU	0	-0.031	-0.018	34.137	0.003	0.003	0.000	0.000	0.000	0.000
123	A	171	ALA	0	-0.001	0.009	36.602	0.003	0.003	0.000	0.000	0.000	0.000
124	A	172	GLU	-1	-0.817	-0.915	37.506	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	173	GLY	0	-0.017	0.010	39.288	0.002	0.002	0.000	0.000	0.000	0.000
126	A	174	ASP	-1	-0.922	-0.953	41.060	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	175	GLY	0	0.010	0.005	43.024	0.002	0.002	0.000	0.000	0.000	0.000
128	A	176	PHE	0	-0.074	-0.069	40.997	0.003	0.003	0.000	0.000	0.000	0.000
129	A	177	MET	0	0.035	0.018	40.337	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	178	LYS	1	0.913	0.964	40.143	0.031	0.031	0.000	0.000	0.000	0.000
131	A	179	ARG	1	0.852	0.918	39.280	0.028	0.028	0.000	0.000	0.000	0.000
132	A	180	ILE	0	-0.012	0.006	37.663	0.001	0.001	0.000	0.000	0.000	0.000
133	A	181	PRO	0	0.018	0.016	40.718	0.001	0.001	0.000	0.000	0.000	0.000
134	A	182	THR	0	0.065	0.005	41.506	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	183	SER	0	-0.013	0.002	41.908	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	184	LYS	1	0.913	0.958	42.312	0.034	0.034	0.000	0.000	0.000	0.000
137	A	185	GLN	0	-0.034	-0.020	37.432	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	186	GLY	0	0.034	0.017	37.043	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	187	GLU	-1	-0.797	-0.899	36.743	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	188	LEU	0	0.022	0.023	35.320	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	189	LEU	0	0.008	0.001	30.711	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	190	ALA	0	0.016	0.003	32.520	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	191	LYS	1	0.953	0.981	33.624	0.046	0.046	0.000	0.000	0.000	0.000
144	A	192	ALA	0	0.011	0.002	30.724	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	193	MET	0	-0.016	0.010	28.104	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	194	TYR	0	0.010	0.003	29.320	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	195	ALA	0	-0.024	-0.005	30.934	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	196	LEU	0	0.000	0.004	25.513	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	197	ASN	0	0.017	0.005	25.477	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	198	HIS	0	0.003	-0.019	27.436	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	199	LYS	1	0.879	0.927	28.964	0.086	0.086	0.000	0.000	0.000	0.000
152	A	200	GLU	-1	-0.827	-0.893	26.622	-0.092	-0.092	0.000	0.000	0.000	0.000
153	A	201	ARG	1	0.782	0.882	21.173	0.149	0.149	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.012	0.006	24.334	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	203	GLU	-1	-0.927	-0.957	21.153	-0.156	-0.156	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.104	-0.038	20.361	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	205	THR	0	0.085	0.049	24.113	0.006	0.006	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.911	0.947	24.011	0.125	0.125	0.000	0.000	0.000	0.000
159	A	207	THR	0	0.048	0.011	25.156	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	208	PRO	0	-0.025	-0.019	22.889	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	209	ILE	0	0.045	0.029	24.041	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	210	GLN	0	0.022	0.016	26.709	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.814	0.909	19.498	0.186	0.186	0.000	0.000	0.000	0.000
164	A	212	HIS	0	0.003	0.011	21.927	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	213	TRP	0	0.028	0.019	23.479	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	ARG	1	0.929	0.971	26.107	0.076	0.076	0.000	0.000	0.000	0.000
167	A	215	PRO	0	0.018	0.023	20.932	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	216	THR	0	-0.038	-0.024	21.130	0.012	0.012	0.000	0.000	0.000	0.000
169	A	217	VAL	0	0.006	-0.004	17.024	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	218	LEU	0	-0.027	-0.005	17.520	0.020	0.020	0.000	0.000	0.000	0.000
171	A	219	THR	0	0.023	0.005	18.164	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.803	-0.898	18.421	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	221	GLY	0	0.006	0.005	16.785	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	222	PRO	0	-0.009	-0.001	17.869	0.014	0.014	0.000	0.000	0.000	0.000
175	A	223	PRO	0	0.038	0.026	17.058	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	224	VAL	0	-0.063	-0.057	13.283	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	225	LYN	0	0.028	0.021	15.011	0.017	0.017	0.000	0.000	0.000	0.000
178	A	226	ILE	0	0.006	-0.021	8.328	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	227	ARG	1	0.825	0.916	12.185	0.143	0.143	0.000	0.000	0.000	0.000
180	A	228	ILE	0	0.055	0.031	9.959	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	229	GLU	-1	-0.859	-0.942	8.661	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	230	THR	0	-0.067	-0.047	11.883	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	231	GLY	0	-0.049	-0.024	14.432	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	232	GLU	-1	-0.864	-0.905	16.003	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	233	TRP	0	-0.084	-0.062	14.848	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	234	GLU	-1	-0.838	-0.923	12.891	0.055	0.055	0.000	0.000	0.000	0.000
187	A	235	LYS	1	0.849	0.909	14.700	0.019	0.019	0.000	0.000	0.000	0.000
188	A	236	GLY	0	0.050	0.027	15.319	0.012	0.012	0.000	0.000	0.000	0.000
189	A	237	TRP	0	0.009	-0.002	8.106	0.021	0.021	0.000	0.000	0.000	0.000
190	A	238	ASN	0	0.031	0.047	12.921	0.020	0.020	0.000	0.000	0.000	0.000
191	A	239	VAL	0	-0.050	-0.018	12.386	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	240	LEU	0	0.002	-0.003	11.840	0.026	0.026	0.000	0.000	0.000	0.000
193	A	241	VAL	0	-0.011	-0.012	12.141	0.021	0.021	0.000	0.000	0.000	0.000
194	A	242	TRP	0	0.021	0.017	12.397	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	243	GLY	0	0.016	0.017	12.947	0.035	0.035	0.000	0.000	0.000	0.000
196	A	244	ARG	1	0.996	0.982	14.302	0.164	0.164	0.000	0.000	0.000	0.000
197	A	245	GLY	0	-0.012	0.011	12.817	0.012	0.012	0.000	0.000	0.000	0.000
198	A	246	TYR	0	-0.033	-0.015	6.103	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	247	ALA	0	0.029	0.015	8.887	0.056	0.056	0.000	0.000	0.000	0.000
200	A	248	ALA	0	-0.029	0.003	7.943	-0.159	-0.159	0.000	0.000	0.000	0.000
201	A	249	VAL	0	0.003	-0.017	7.371	0.153	0.153	0.000	0.000	0.000	0.000
202	A	250	LYS	1	0.900	0.953	8.021	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	251	ASN	0	-0.018	-0.006	9.840	0.042	0.042	0.000	0.000	0.000	0.000
204	A	252	ARG	1	0.895	0.918	11.466	0.062	0.062	0.000	0.000	0.000	0.000
205	A	253	ASP	-1	-0.898	-0.936	14.580	0.088	0.088	0.000	0.000	0.000	0.000
206	A	254	THR	0	-0.024	-0.026	11.803	0.036	0.036	0.000	0.000	0.000	0.000
207	A	255	ASP	-1	-0.894	-0.942	13.174	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	256	LYS	1	0.934	0.987	6.784	-0.517	-0.517	0.000	0.000	0.000	0.000
209	A	257	VAL	0	0.009	0.000	7.692	-0.068	-0.068	0.000	0.000	0.000	0.000
210	A	258	ILE	0	-0.045	-0.022	2.835	-0.734	-0.291	0.204	-0.247	-0.401	-0.001
211	A	259	TRP	0	-0.016	-0.007	3.634	0.760	1.031	0.006	-0.066	-0.211	0.000
212	A	260	VAL	0	0.023	0.014	3.526	-0.492	0.134	0.022	-0.216	-0.432	-0.001
213	A	261	PRO	0	-0.011	-0.015	6.139	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	262	SER	0	0.035	-0.003	9.107	0.046	0.046	0.000	0.000	0.000	0.000
215	A	263	ARG	1	0.999	0.996	12.132	0.261	0.261	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.782	0.901	8.333	0.183	0.183	0.000	0.000	0.000	0.000
217	A	265	VAL	0	0.011	0.023	11.704	0.011	0.011	0.000	0.000	0.000	0.000
218	A	266	LYS	1	0.916	0.980	13.578	0.080	0.080	0.000	0.000	0.000	0.000
219	A	267	PRO	0	0.043	0.009	17.144	0.000	0.000	0.000	0.000	0.000	0.000
220	A	268	ASP	-1	-0.848	-0.908	18.246	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	269	ILE	0	0.019	0.018	20.074	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:GLY)