FMO DATABASE

FMODB ID: 9G5Y2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2560426.06304
FMO2-HF: Nuclear repulsion	2474853.241541
FMO2-HF: Total energy	-85572.8215
FMO2-MP2: Total energy	-85825.87374

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.
0.294	3.881	1.037	-1.936	-2.687	-0.009

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 : 0.075 / q_NPA : 0.030

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	-0.040	-0.019	3.869	0.582	1.692	-0.002	-0.466	-0.641	0.001
4	A	52	PRO	0	-0.017	0.018	5.569	0.253	0.253	0.000	0.000	0.000	0.000
5	A	53	ARG	1	0.943	0.948	8.240	0.886	0.886	0.000	0.000	0.000	0.000
6	A	54	GLY	0	0.006	0.021	9.895	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	55	LEU	0	0.026	0.003	10.811	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	56	GLY	0	0.007	-0.008	13.651	0.037	0.037	0.000	0.000	0.000	0.000
9	A	57	PRO	0	-0.017	-0.012	16.776	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	58	LEU	0	-0.066	-0.022	19.344	0.008	0.008	0.000	0.000	0.000	0.000
11	A	59	GLN	0	0.011	0.018	14.495	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	60	ILE	0	0.042	0.015	10.744	0.028	0.028	0.000	0.000	0.000	0.000
13	A	61	TRP	0	-0.018	0.007	14.843	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	62	GLN	0	0.007	0.003	11.800	0.035	0.035	0.000	0.000	0.000	0.000
15	A	63	THR	0	-0.018	-0.012	16.083	0.006	0.006	0.000	0.000	0.000	0.000
16	A	64	ASP	-1	-0.783	-0.873	18.590	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	65	PHE	0	-0.018	-0.024	20.671	0.007	0.007	0.000	0.000	0.000	0.000
18	A	66	THR	0	0.027	0.033	23.976	0.004	0.004	0.000	0.000	0.000	0.000
19	A	67	LEU	0	0.022	0.017	25.583	0.004	0.004	0.000	0.000	0.000	0.000
20	A	68	GLU	-1	-0.819	-0.902	29.048	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	69	PRO	0	0.047	0.009	31.406	0.003	0.003	0.000	0.000	0.000	0.000
22	A	70	ARG	1	0.831	0.900	34.645	0.056	0.056	0.000	0.000	0.000	0.000
23	A	71	MET	0	-0.014	-0.005	33.261	0.002	0.002	0.000	0.000	0.000	0.000
24	A	72	ALA	0	0.026	0.035	36.001	0.002	0.002	0.000	0.000	0.000	0.000
25	A	73	PRO	0	0.036	0.007	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	74	ARG	1	0.851	0.922	35.988	0.033	0.033	0.000	0.000	0.000	0.000
27	A	75	SER	0	0.063	0.034	33.238	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	76	TRP	0	-0.012	0.009	26.794	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	77	LEU	0	0.023	0.002	28.028	0.002	0.002	0.000	0.000	0.000	0.000
30	A	78	ALA	0	0.025	0.031	25.602	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	79	VAL	0	-0.007	-0.019	22.143	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	80	THR	0	0.034	0.018	20.592	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	81	VAL	0	-0.012	-0.012	17.673	0.000	0.000	0.000	0.000	0.000	0.000
34	A	82	ASP	-1	-0.692	-0.837	17.925	-0.227	-0.227	0.000	0.000	0.000	0.000
35	A	83	THR	0	-0.074	-0.075	12.861	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	84	ALA	0	0.006	0.022	13.875	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	85	SER	0	0.015	-0.003	15.770	0.005	0.005	0.000	0.000	0.000	0.000
38	A	86	SER	0	-0.085	-0.049	18.180	0.015	0.015	0.000	0.000	0.000	0.000
39	A	87	ALA	0	0.058	0.031	19.157	0.014	0.014	0.000	0.000	0.000	0.000
40	A	88	ILE	0	-0.040	-0.026	21.390	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	89	VAL	0	0.036	0.015	23.564	0.011	0.011	0.000	0.000	0.000	0.000
42	A	90	VAL	0	0.005	-0.004	25.086	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	91	THR	0	-0.001	-0.006	27.623	0.003	0.003	0.000	0.000	0.000	0.000
44	A	92	GLN	0	-0.008	0.002	29.865	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	93	HIS	0	0.020	0.021	29.970	0.001	0.001	0.000	0.000	0.000	0.000
46	A	94	GLY	0	0.042	0.014	33.408	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	95	ARG	1	0.958	0.970	32.937	0.004	0.004	0.000	0.000	0.000	0.000
48	A	96	VAL	0	0.042	0.037	26.657	0.000	0.000	0.000	0.000	0.000	0.000
49	A	97	THR	0	-0.012	-0.008	29.277	0.005	0.005	0.000	0.000	0.000	0.000
50	A	98	SER	0	0.082	0.040	26.994	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	99	VAL	0	0.007	0.014	28.720	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	100	ALA	0	-0.014	-0.001	29.871	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	101	VAL	0	0.047	0.022	24.219	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	102	GLN	0	0.048	0.036	26.824	0.000	0.000	0.000	0.000	0.000	0.000
55	A	103	HIS	0	0.023	0.021	28.692	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	104	HIS	0	-0.048	-0.021	24.462	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	105	TRP	0	0.024	-0.022	20.538	0.001	0.001	0.000	0.000	0.000	0.000
58	A	106	ALA	0	0.000	0.008	26.330	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	107	THR	0	-0.016	-0.014	29.759	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	108	ALA	0	-0.019	-0.016	24.994	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	109	ILE	0	-0.031	-0.019	25.335	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	110	ALA	0	-0.024	-0.005	27.417	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	111	VAL	0	-0.033	-0.002	28.417	0.000	0.000	0.000	0.000	0.000	0.000
64	A	112	LEU	0	-0.035	-0.020	23.202	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	113	GLY	0	0.056	0.041	25.567	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	114	ARG	1	0.864	0.916	23.364	0.019	0.019	0.000	0.000	0.000	0.000
67	A	115	PRO	0	-0.014	0.010	19.452	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	116	LYS	1	0.947	0.968	17.494	0.080	0.080	0.000	0.000	0.000	0.000
69	A	117	ALA	0	0.033	0.018	15.093	0.030	0.030	0.000	0.000	0.000	0.000
70	A	118	ILE	0	-0.019	-0.007	16.648	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	119	LYS	1	0.802	0.947	10.085	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	120	THR	0	-0.003	0.002	14.608	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	121	ASP	-1	-0.758	-0.890	15.085	0.011	0.011	0.000	0.000	0.000	0.000
74	A	122	ASN	0	0.020	-0.022	16.083	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	123	GLY	0	0.070	0.048	19.150	0.005	0.005	0.000	0.000	0.000	0.000
76	A	124	SER	0	0.030	0.014	22.395	0.000	0.000	0.000	0.000	0.000	0.000
77	A	125	CYS	0	-0.065	-0.023	23.810	0.002	0.002	0.000	0.000	0.000	0.000
78	A	126	PHE	0	0.045	0.012	20.833	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	127	THR	0	-0.026	-0.031	20.391	0.006	0.006	0.000	0.000	0.000	0.000
80	A	128	SER	0	-0.022	-0.009	22.870	0.011	0.011	0.000	0.000	0.000	0.000
81	A	129	LYS	1	1.005	1.000	26.110	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	130	SER	0	-0.049	-0.027	28.260	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	131	THR	0	0.049	0.017	24.498	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	132	ARG	1	0.851	0.933	19.430	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	133	GLU	-1	-0.817	-0.901	24.880	0.037	0.037	0.000	0.000	0.000	0.000
86	A	134	TRP	0	-0.018	-0.007	25.449	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	135	LEU	0	-0.005	-0.015	21.344	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	136	ALA	0	0.003	0.009	24.588	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	137	ARG	1	0.881	0.920	25.849	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	138	TRP	0	0.021	0.013	26.162	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	139	GLY	0	0.005	0.016	25.128	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	140	ILE	0	-0.093	-0.038	20.327	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	141	ALA	0	0.034	0.019	17.062	0.014	0.014	0.000	0.000	0.000	0.000
94	A	142	HIS	0	0.031	-0.001	17.665	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	143	THR	0	-0.018	-0.016	11.309	0.051	0.051	0.000	0.000	0.000	0.000
96	A	144	THR	0	0.025	0.025	14.649	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	145	GLY	0	-0.017	-0.015	12.127	0.047	0.047	0.000	0.000	0.000	0.000
98	A	146	ILE	0	0.024	0.026	12.790	0.031	0.031	0.000	0.000	0.000	0.000
99	A	147	PRO	0	-0.002	-0.005	15.007	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	148	GLY	0	0.082	0.055	16.750	0.007	0.007	0.000	0.000	0.000	0.000
101	A	149	ASN	0	-0.093	-0.052	14.360	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	150	SER	0	0.020	0.013	10.761	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	151	GLN	0	-0.010	-0.031	3.297	-0.588	-0.398	0.006	-0.091	-0.106	0.000
104	A	152	GLY	0	-0.016	-0.051	7.688	0.168	0.168	0.000	0.000	0.000	0.000
105	A	153	GLN	0	0.037	-0.008	9.928	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	154	ALA	0	0.018	0.010	11.734	0.012	0.012	0.000	0.000	0.000	0.000
107	A	155	MET	0	-0.097	-0.017	13.140	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	156	VAL	0	0.014	0.008	14.822	0.026	0.026	0.000	0.000	0.000	0.000
109	A	157	GLU	-1	-0.794	-0.874	16.585	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	158	ARG	1	0.879	0.937	17.396	0.239	0.239	0.000	0.000	0.000	0.000
111	A	159	ALA	0	-0.008	-0.002	19.210	0.016	0.016	0.000	0.000	0.000	0.000
112	A	160	ASN	0	-0.016	-0.034	20.903	0.019	0.019	0.000	0.000	0.000	0.000
113	A	161	ARG	1	0.900	0.947	22.149	0.132	0.132	0.000	0.000	0.000	0.000
114	A	162	LEU	0	-0.005	-0.012	22.003	0.009	0.009	0.000	0.000	0.000	0.000
115	A	163	LEU	0	0.001	0.010	25.120	0.010	0.010	0.000	0.000	0.000	0.000
116	A	164	LYS	1	0.845	0.898	25.890	0.081	0.081	0.000	0.000	0.000	0.000
117	A	165	ASP	-1	-0.801	-0.881	27.105	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	166	ARG	1	0.875	0.938	29.261	0.098	0.098	0.000	0.000	0.000	0.000
119	A	167	ILE	0	0.009	0.002	30.461	0.006	0.006	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.846	0.915	30.494	0.082	0.082	0.000	0.000	0.000	0.000
121	A	169	VAL	0	0.005	0.001	33.364	0.004	0.004	0.000	0.000	0.000	0.000
122	A	170	LEU	0	-0.033	-0.017	34.122	0.003	0.003	0.000	0.000	0.000	0.000
123	A	171	ALA	0	0.006	0.006	36.822	0.003	0.003	0.000	0.000	0.000	0.000
124	A	172	GLU	-1	-0.820	-0.910	37.774	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	173	GLY	0	0.005	0.015	39.695	0.002	0.002	0.000	0.000	0.000	0.000
126	A	174	ASP	-1	-0.898	-0.949	41.483	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	175	GLY	0	0.036	0.028	43.336	0.003	0.003	0.000	0.000	0.000	0.000
128	A	176	PHE	0	-0.042	-0.048	40.906	0.003	0.003	0.000	0.000	0.000	0.000
129	A	177	MET	0	0.014	0.019	40.156	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	178	LYS	1	0.868	0.919	40.494	0.035	0.035	0.000	0.000	0.000	0.000
131	A	179	ARG	1	0.840	0.913	39.377	0.027	0.027	0.000	0.000	0.000	0.000
132	A	180	ILE	0	0.017	0.028	38.026	0.001	0.001	0.000	0.000	0.000	0.000
133	A	181	PRO	0	0.006	0.002	40.981	0.001	0.001	0.000	0.000	0.000	0.000
134	A	182	THR	0	0.036	0.004	41.349	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	183	SER	0	0.001	0.015	42.013	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	184	LYS	1	0.919	0.958	42.427	0.038	0.038	0.000	0.000	0.000	0.000
137	A	185	GLN	0	-0.063	-0.028	37.695	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	186	GLY	0	0.028	0.011	37.142	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	187	GLU	-1	-0.781	-0.887	37.286	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	188	LEU	0	0.005	0.006	35.824	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	189	LEU	0	0.005	0.007	30.860	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	190	ALA	0	0.031	0.015	32.742	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	191	LYS	1	0.953	0.979	33.811	0.054	0.054	0.000	0.000	0.000	0.000
144	A	192	ALA	0	0.018	-0.003	31.049	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	193	MET	0	-0.003	0.010	28.310	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	194	TYR	0	0.035	0.021	29.400	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	195	ALA	0	-0.018	-0.003	30.889	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	196	LEU	0	-0.011	0.002	25.955	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	197	ASN	0	-0.009	-0.010	25.465	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	198	HIS	0	0.050	0.008	27.482	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	199	LYS	1	0.854	0.925	29.226	0.104	0.104	0.000	0.000	0.000	0.000
152	A	200	GLU	-1	-0.807	-0.894	26.665	-0.114	-0.114	0.000	0.000	0.000	0.000
153	A	201	ARG	1	0.766	0.869	20.985	0.180	0.180	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.028	0.019	24.109	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	203	GLU	-1	-0.880	-0.927	20.597	-0.196	-0.196	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.075	-0.053	20.027	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	205	THR	0	0.073	0.031	23.926	0.010	0.010	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.876	0.948	23.641	0.162	0.162	0.000	0.000	0.000	0.000
159	A	207	THR	0	0.039	0.020	25.037	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	208	PRO	0	-0.022	-0.017	22.869	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	209	ILE	0	0.042	0.024	24.044	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	210	GLN	0	0.016	0.010	26.750	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.802	0.900	19.563	0.224	0.224	0.000	0.000	0.000	0.000
164	A	212	HIS	0	0.004	0.011	22.085	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	213	TRP	0	0.027	0.012	23.664	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	214	ARG	1	0.925	0.973	25.997	0.099	0.099	0.000	0.000	0.000	0.000
167	A	215	PRO	0	0.041	0.037	20.843	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	216	THR	0	-0.058	-0.052	20.617	0.016	0.016	0.000	0.000	0.000	0.000
169	A	217	VAL	0	0.009	0.009	16.707	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	218	LEU	0	-0.026	-0.001	16.807	0.026	0.026	0.000	0.000	0.000	0.000
171	A	219	THR	0	0.015	0.000	17.433	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.782	-0.871	17.569	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	221	GLY	0	0.020	0.016	16.325	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	222	PRO	0	-0.004	0.004	17.427	0.019	0.019	0.000	0.000	0.000	0.000
175	A	223	PRO	0	0.026	0.015	16.716	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	224	VAL	0	-0.064	-0.046	12.748	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	225	LYN	0	0.023	0.029	14.702	0.021	0.021	0.000	0.000	0.000	0.000
178	A	226	ILE	0	-0.010	-0.016	8.266	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	227	ARG	1	0.854	0.940	11.688	0.212	0.212	0.000	0.000	0.000	0.000
180	A	228	ILE	0	0.050	0.033	9.956	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	229	GLU	-1	-0.843	-0.924	8.110	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	230	THR	0	-0.062	-0.036	11.532	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	231	GLY	0	-0.016	-0.005	14.322	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	232	GLU	-1	-0.862	-0.911	15.991	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	233	TRP	0	-0.060	-0.059	14.164	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	234	GLU	-1	-0.845	-0.911	12.548	0.057	0.057	0.000	0.000	0.000	0.000
187	A	235	LYS	1	0.855	0.891	14.586	0.037	0.037	0.000	0.000	0.000	0.000
188	A	236	GLY	0	0.040	0.020	14.616	0.013	0.013	0.000	0.000	0.000	0.000
189	A	237	TRP	0	0.023	0.014	7.385	0.030	0.030	0.000	0.000	0.000	0.000
190	A	238	ASN	0	-0.008	0.007	12.472	0.034	0.034	0.000	0.000	0.000	0.000
191	A	239	VAL	0	-0.049	-0.017	11.960	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	240	LEU	0	0.003	-0.004	11.354	0.042	0.042	0.000	0.000	0.000	0.000
193	A	241	VAL	0	0.000	-0.008	11.888	0.033	0.033	0.000	0.000	0.000	0.000
194	A	242	TRP	0	0.026	0.011	11.995	-0.081	-0.081	0.000	0.000	0.000	0.000
195	A	243	GLY	0	0.022	0.018	12.899	0.050	0.050	0.000	0.000	0.000	0.000
196	A	244	ARG	1	0.977	0.971	13.897	0.189	0.189	0.000	0.000	0.000	0.000
197	A	245	GLY	0	0.011	0.019	12.983	0.025	0.025	0.000	0.000	0.000	0.000
198	A	246	TYR	0	-0.045	-0.020	5.787	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	247	ALA	0	0.024	0.017	8.517	0.113	0.113	0.000	0.000	0.000	0.000
200	A	248	ALA	0	-0.010	0.016	7.531	-0.238	-0.238	0.000	0.000	0.000	0.000
201	A	249	VAL	0	0.014	-0.014	7.073	0.212	0.212	0.000	0.000	0.000	0.000
202	A	250	LYS	1	0.825	0.904	7.749	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	251	ASN	0	0.012	0.020	9.395	0.058	0.058	0.000	0.000	0.000	0.000
204	A	252	ARG	1	0.887	0.911	10.921	0.115	0.115	0.000	0.000	0.000	0.000
205	A	253	ASP	-1	-0.910	-0.935	14.235	0.074	0.074	0.000	0.000	0.000	0.000
206	A	254	THR	0	-0.014	-0.030	11.499	0.035	0.035	0.000	0.000	0.000	0.000
207	A	255	ASP	-1	-0.866	-0.918	12.713	-0.081	-0.081	0.000	0.000	0.000	0.000
208	A	256	LYS	1	0.938	0.971	6.673	-0.512	-0.512	0.000	0.000	0.000	0.000
209	A	257	VAL	0	0.004	0.003	7.514	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	258	ILE	0	-0.055	-0.021	2.570	-0.782	-0.337	0.689	-0.477	-0.657	-0.002
211	A	259	TRP	0	-0.030	-0.024	3.212	0.876	1.321	0.026	-0.157	-0.314	0.000
212	A	260	VAL	0	0.022	0.010	2.870	-2.072	-0.675	0.318	-0.745	-0.969	-0.008
213	A	261	PRO	0	0.005	-0.012	5.520	0.100	0.100	0.000	0.000	0.000	0.000
214	A	262	SER	0	0.012	-0.005	8.650	0.060	0.060	0.000	0.000	0.000	0.000
215	A	263	ARG	1	0.987	0.990	11.793	0.369	0.369	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.748	0.850	7.494	0.307	0.307	0.000	0.000	0.000	0.000
217	A	265	VAL	0	0.009	0.018	10.596	0.017	0.017	0.000	0.000	0.000	0.000
218	A	266	LYS	1	0.905	0.974	12.433	0.131	0.131	0.000	0.000	0.000	0.000
219	A	267	PRO	0	0.047	0.010	16.130	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	268	ASP	-1	-0.856	-0.918	18.041	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	269	ILE	0	0.024	0.026	19.822	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)