FMO DATABASE

FMODB ID: 3Q2NL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2562104.442932
FMO2-HF: Nuclear repulsion	2476534.169603
FMO2-HF: Total energy	-85570.273329
FMO2-MP2: Total energy	-85823.714833

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.
0.623	4.649	0.38	-1.891	-2.514	0

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 : 0.069 / 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	-0.029	-0.058	3.329	-0.690	1.471	0.009	-1.132	-1.038	0.003
4	A	52	PRO	0	-0.090	0.054	5.130	0.194	0.244	-0.001	-0.011	-0.038	0.000
5	A	53	ARG	1	0.963	0.957	7.776	0.753	0.753	0.000	0.000	0.000	0.000
6	A	54	GLY	0	-0.007	0.011	9.844	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	55	LEU	0	0.014	-0.005	11.474	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	56	GLY	0	0.004	0.002	13.745	0.026	0.026	0.000	0.000	0.000	0.000
9	A	57	PRO	0	-0.030	-0.027	16.762	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	58	LEU	0	-0.047	-0.019	19.241	0.008	0.008	0.000	0.000	0.000	0.000
11	A	59	GLN	0	0.022	0.032	14.428	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	60	ILE	0	0.041	0.011	10.387	0.020	0.020	0.000	0.000	0.000	0.000
13	A	61	TRP	0	0.003	0.027	14.603	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	62	GLN	0	0.032	0.034	11.364	0.048	0.048	0.000	0.000	0.000	0.000
15	A	63	THR	0	-0.024	-0.005	16.037	0.008	0.008	0.000	0.000	0.000	0.000
16	A	64	ASP	-1	-0.764	-0.884	18.231	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	65	PHE	0	-0.030	-0.015	20.490	0.007	0.007	0.000	0.000	0.000	0.000
18	A	66	THR	0	0.040	0.031	23.212	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	67	LEU	0	0.010	0.004	25.278	0.004	0.004	0.000	0.000	0.000	0.000
20	A	68	GLU	-1	-0.855	-0.921	28.755	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	69	PRO	0	0.048	0.013	31.149	0.003	0.003	0.000	0.000	0.000	0.000
22	A	70	ARG	1	0.917	0.965	33.753	0.049	0.049	0.000	0.000	0.000	0.000
23	A	71	MET	0	-0.024	-0.004	33.210	0.002	0.002	0.000	0.000	0.000	0.000
24	A	72	ALA	0	0.007	0.033	35.943	0.002	0.002	0.000	0.000	0.000	0.000
25	A	73	PRO	0	0.029	-0.004	37.574	0.000	0.000	0.000	0.000	0.000	0.000
26	A	74	ARG	1	0.928	0.966	35.706	0.027	0.027	0.000	0.000	0.000	0.000
27	A	75	SER	0	0.053	0.027	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	76	TRP	0	0.012	0.026	26.788	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	77	LEU	0	0.003	-0.003	27.780	0.002	0.002	0.000	0.000	0.000	0.000
30	A	78	ALA	0	0.005	0.020	25.276	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	79	VAL	0	0.015	-0.012	21.610	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	80	THR	0	0.005	0.014	20.455	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	81	VAL	0	0.001	-0.012	17.547	0.001	0.001	0.000	0.000	0.000	0.000
34	A	82	ASP	-1	-0.708	-0.845	17.404	-0.179	-0.179	0.000	0.000	0.000	0.000
35	A	83	THR	0	-0.063	-0.113	12.539	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	84	ALA	0	0.019	0.040	13.990	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	85	SER	0	-0.038	-0.027	15.813	0.000	0.000	0.000	0.000	0.000	0.000
38	A	86	SER	0	-0.082	-0.088	18.308	0.011	0.011	0.000	0.000	0.000	0.000
39	A	87	ALA	0	0.025	0.050	19.176	0.009	0.009	0.000	0.000	0.000	0.000
40	A	88	ILE	0	-0.039	-0.030	21.334	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	89	VAL	0	0.035	0.020	23.418	0.009	0.009	0.000	0.000	0.000	0.000
42	A	90	VAL	0	-0.017	-0.007	25.173	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	91	THR	0	0.034	0.017	27.648	0.003	0.003	0.000	0.000	0.000	0.000
44	A	92	GLN	0	-0.050	-0.038	29.734	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	93	HIS	0	0.006	0.010	29.216	0.001	0.001	0.000	0.000	0.000	0.000
46	A	94	GLY	0	0.005	-0.003	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	95	ARG	1	0.959	0.969	32.730	0.008	0.008	0.000	0.000	0.000	0.000
48	A	96	VAL	0	0.049	0.041	26.064	0.000	0.000	0.000	0.000	0.000	0.000
49	A	97	THR	0	-0.016	-0.004	29.187	0.005	0.005	0.000	0.000	0.000	0.000
50	A	98	SER	0	0.074	0.007	27.407	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	99	VAL	0	0.027	0.027	28.473	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	100	ALA	0	-0.042	-0.015	29.695	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	101	VAL	0	0.054	0.016	23.829	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	102	GLN	0	0.035	0.014	26.610	0.000	0.000	0.000	0.000	0.000	0.000
55	A	103	HIS	0	0.013	0.009	28.304	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	104	HIS	0	-0.043	-0.040	24.335	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	105	TRP	0	0.041	-0.017	20.231	0.001	0.001	0.000	0.000	0.000	0.000
58	A	106	ALA	0	-0.003	0.009	26.032	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	107	THR	0	-0.019	-0.009	29.272	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	108	ALA	0	-0.002	-0.005	24.668	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	109	ILE	0	-0.037	-0.012	25.267	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	110	ALA	0	-0.034	-0.004	27.060	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	111	VAL	0	-0.044	-0.011	27.985	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	112	LEU	0	-0.054	-0.035	22.749	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	113	GLY	0	0.081	0.042	25.266	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	114	ARG	1	0.919	0.948	23.666	0.006	0.006	0.000	0.000	0.000	0.000
67	A	115	PRO	0	-0.015	0.010	19.278	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	116	LYS	1	0.942	0.963	17.279	0.039	0.039	0.000	0.000	0.000	0.000
69	A	117	ALA	0	0.028	0.011	14.822	0.027	0.027	0.000	0.000	0.000	0.000
70	A	118	ILE	0	-0.012	0.007	16.512	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	119	LYS	1	0.870	0.953	10.431	0.037	0.037	0.000	0.000	0.000	0.000
72	A	120	THR	0	0.011	0.010	14.196	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	121	ASP	-1	-0.737	-0.882	14.581	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	122	ASN	0	0.033	-0.020	16.292	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	123	GLY	0	0.053	0.046	18.619	0.005	0.005	0.000	0.000	0.000	0.000
76	A	124	SER	0	0.027	-0.001	21.766	0.003	0.003	0.000	0.000	0.000	0.000
77	A	125	CYS	0	-0.039	-0.008	23.478	0.002	0.002	0.000	0.000	0.000	0.000
78	A	126	PHE	0	0.024	0.001	20.099	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	127	THR	0	-0.040	-0.022	19.714	0.008	0.008	0.000	0.000	0.000	0.000
80	A	128	SER	0	0.034	0.047	22.276	0.007	0.007	0.000	0.000	0.000	0.000
81	A	129	LYS	1	0.997	0.991	25.729	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	130	SER	0	-0.013	-0.003	27.589	0.000	0.000	0.000	0.000	0.000	0.000
83	A	131	THR	0	0.008	-0.004	23.480	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	132	ARG	1	0.923	0.982	18.779	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	133	GLU	-1	-0.854	-0.932	24.359	0.035	0.035	0.000	0.000	0.000	0.000
86	A	134	TRP	0	-0.020	-0.005	24.846	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	135	LEU	0	0.007	-0.018	21.053	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	136	ALA	0	-0.003	0.006	24.232	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	137	ARG	1	0.932	0.963	25.237	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	138	TRP	0	-0.005	0.005	25.568	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	139	GLY	0	-0.003	0.005	24.462	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	140	ILE	0	-0.124	-0.047	19.797	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	141	ALA	0	0.030	0.011	16.380	0.010	0.010	0.000	0.000	0.000	0.000
94	A	142	HIS	0	-0.046	-0.043	16.470	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	143	THR	0	-0.017	-0.003	10.517	0.025	0.025	0.000	0.000	0.000	0.000
96	A	144	THR	0	-0.018	-0.025	13.886	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	145	GLY	0	-0.092	-0.050	11.673	0.041	0.041	0.000	0.000	0.000	0.000
98	A	146	ILE	0	0.053	0.027	12.304	0.023	0.023	0.000	0.000	0.000	0.000
99	A	147	PRO	0	-0.026	-0.015	14.497	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	148	GLY	0	0.040	0.032	15.685	0.009	0.009	0.000	0.000	0.000	0.000
101	A	149	ASN	0	0.002	0.000	13.924	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	150	SER	0	-0.008	0.011	10.013	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	151	GLN	0	0.022	-0.003	2.806	-0.059	0.439	0.149	-0.229	-0.417	-0.001
104	A	152	GLY	0	0.032	-0.051	7.475	0.050	0.050	0.000	0.000	0.000	0.000
105	A	153	GLN	0	0.053	0.005	9.596	0.054	0.054	0.000	0.000	0.000	0.000
106	A	154	ALA	0	0.052	0.039	11.437	0.014	0.014	0.000	0.000	0.000	0.000
107	A	155	MET	0	-0.120	-0.021	12.739	0.002	0.002	0.000	0.000	0.000	0.000
108	A	156	VAL	0	0.017	0.011	14.373	0.025	0.025	0.000	0.000	0.000	0.000
109	A	157	GLU	-1	-0.870	-0.930	16.185	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	158	ARG	1	0.897	0.944	17.112	0.192	0.192	0.000	0.000	0.000	0.000
111	A	159	ALA	0	-0.005	-0.001	18.768	0.015	0.015	0.000	0.000	0.000	0.000
112	A	160	ASN	0	0.005	0.003	20.550	0.019	0.019	0.000	0.000	0.000	0.000
113	A	161	ARG	1	0.949	0.993	21.953	0.119	0.119	0.000	0.000	0.000	0.000
114	A	162	LEU	0	0.016	-0.002	21.437	0.007	0.007	0.000	0.000	0.000	0.000
115	A	163	LEU	0	0.003	0.006	24.650	0.009	0.009	0.000	0.000	0.000	0.000
116	A	164	LYS	1	0.872	0.916	25.868	0.075	0.075	0.000	0.000	0.000	0.000
117	A	165	ASP	-1	-0.860	-0.914	26.924	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	166	ARG	1	0.929	0.958	28.910	0.076	0.076	0.000	0.000	0.000	0.000
119	A	167	ILE	0	0.011	0.010	30.742	0.005	0.005	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.861	0.910	30.412	0.067	0.067	0.000	0.000	0.000	0.000
121	A	169	VAL	0	-0.011	-0.007	32.943	0.003	0.003	0.000	0.000	0.000	0.000
122	A	170	LEU	0	-0.034	-0.023	34.560	0.002	0.002	0.000	0.000	0.000	0.000
123	A	171	ALA	0	-0.003	0.014	36.599	0.003	0.003	0.000	0.000	0.000	0.000
124	A	172	GLU	-1	-0.911	-0.977	37.738	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	173	GLY	0	-0.020	0.010	39.285	0.002	0.002	0.000	0.000	0.000	0.000
126	A	174	ASP	-1	-0.944	-0.964	41.058	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	175	GLY	0	0.015	0.008	43.024	0.002	0.002	0.000	0.000	0.000	0.000
128	A	176	PHE	0	-0.110	-0.080	40.960	0.003	0.003	0.000	0.000	0.000	0.000
129	A	177	MET	0	0.072	0.048	40.335	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	178	LYS	1	0.942	0.963	40.140	0.028	0.028	0.000	0.000	0.000	0.000
131	A	179	ARG	1	0.862	0.929	39.292	0.024	0.024	0.000	0.000	0.000	0.000
132	A	180	ILE	0	-0.006	0.017	37.718	0.001	0.001	0.000	0.000	0.000	0.000
133	A	181	PRO	0	-0.008	0.002	40.716	0.001	0.001	0.000	0.000	0.000	0.000
134	A	182	THR	0	0.068	-0.001	41.617	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	183	SER	0	-0.007	-0.001	41.937	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	184	LYS	1	1.001	1.007	42.309	0.028	0.028	0.000	0.000	0.000	0.000
137	A	185	GLN	0	-0.036	-0.007	37.483	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	186	GLY	0	0.043	0.019	37.040	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	187	GLU	-1	-0.881	-0.945	36.740	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	188	LEU	0	0.018	0.022	35.139	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	189	LEU	0	0.013	-0.002	30.964	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	190	ALA	0	0.019	0.005	32.518	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	191	LYS	1	0.958	0.983	33.622	0.041	0.041	0.000	0.000	0.000	0.000
144	A	192	ALA	0	0.002	-0.002	30.696	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	193	MET	0	-0.007	0.001	28.379	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	194	TYR	0	0.004	0.005	29.319	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	195	ALA	0	-0.024	-0.006	30.933	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	196	LEU	0	-0.013	-0.008	25.290	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	197	ASN	0	0.047	0.003	25.396	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	198	HIS	0	-0.007	-0.019	27.434	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	199	LYS	1	0.888	0.928	28.967	0.079	0.079	0.000	0.000	0.000	0.000
152	A	200	GLU	-1	-0.831	-0.898	26.621	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	201	ARG	1	0.821	0.913	20.748	0.140	0.140	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.011	0.007	24.333	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	203	GLU	-1	-0.927	-0.956	21.120	-0.144	-0.144	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.101	-0.042	20.225	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	205	THR	0	0.095	0.055	24.113	0.006	0.006	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.882	0.941	23.744	0.118	0.118	0.000	0.000	0.000	0.000
159	A	207	THR	0	0.056	0.021	25.156	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	208	PRO	0	-0.025	-0.011	23.028	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	209	ILE	0	0.037	0.020	24.040	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	210	GLN	0	0.033	0.024	26.463	0.000	0.000	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.839	0.916	18.953	0.179	0.179	0.000	0.000	0.000	0.000
164	A	212	HIS	0	0.007	0.007	22.011	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	213	TRP	0	0.024	0.023	23.478	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	ARG	1	0.916	0.966	26.103	0.069	0.069	0.000	0.000	0.000	0.000
167	A	215	PRO	0	0.000	0.003	20.936	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	216	THR	0	-0.031	-0.017	21.049	0.011	0.011	0.000	0.000	0.000	0.000
169	A	217	VAL	0	-0.003	-0.009	17.123	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	218	LEU	0	-0.034	-0.011	17.545	0.018	0.018	0.000	0.000	0.000	0.000
171	A	219	THR	0	0.019	0.007	18.164	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.842	-0.917	18.470	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	221	GLY	0	-0.012	-0.013	16.786	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	222	PRO	0	-0.035	-0.006	17.620	0.013	0.013	0.000	0.000	0.000	0.000
175	A	223	PRO	0	0.074	0.033	17.058	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	224	VAL	0	-0.051	-0.052	13.220	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	225	LYN	0	0.009	0.001	14.995	0.017	0.017	0.000	0.000	0.000	0.000
178	A	226	ILE	0	-0.008	-0.025	8.600	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	227	ARG	1	0.784	0.905	12.184	0.143	0.143	0.000	0.000	0.000	0.000
180	A	228	ILE	0	0.023	0.025	9.901	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	229	GLU	-1	-0.865	-0.941	9.437	0.002	0.002	0.000	0.000	0.000	0.000
182	A	230	THR	0	-0.077	-0.043	11.889	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	231	GLY	0	-0.053	-0.032	14.439	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	232	GLU	-1	-0.876	-0.925	15.930	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	233	TRP	0	-0.092	-0.058	14.374	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	234	GLU	-1	-0.799	-0.907	12.464	0.020	0.020	0.000	0.000	0.000	0.000
187	A	235	LYS	1	0.929	0.965	14.699	0.022	0.022	0.000	0.000	0.000	0.000
188	A	236	GLY	0	0.058	0.033	15.318	0.010	0.010	0.000	0.000	0.000	0.000
189	A	237	TRP	0	-0.008	-0.011	8.299	0.010	0.010	0.000	0.000	0.000	0.000
190	A	238	ASN	0	0.035	0.046	12.903	0.018	0.018	0.000	0.000	0.000	0.000
191	A	239	VAL	0	-0.044	-0.010	12.458	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	240	LEU	0	0.011	-0.001	12.057	0.026	0.026	0.000	0.000	0.000	0.000
193	A	241	VAL	0	-0.008	-0.008	12.111	0.021	0.021	0.000	0.000	0.000	0.000
194	A	242	TRP	0	0.007	0.019	12.399	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	243	GLY	0	0.006	0.012	12.948	0.033	0.033	0.000	0.000	0.000	0.000
196	A	244	ARG	1	1.011	0.990	14.303	0.153	0.153	0.000	0.000	0.000	0.000
197	A	245	GLY	0	-0.016	0.010	12.817	0.011	0.011	0.000	0.000	0.000	0.000
198	A	246	TYR	0	-0.040	-0.020	6.853	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	247	ALA	0	0.035	0.018	8.883	0.051	0.051	0.000	0.000	0.000	0.000
200	A	248	ALA	0	-0.032	0.001	7.945	-0.147	-0.147	0.000	0.000	0.000	0.000
201	A	249	VAL	0	0.003	-0.013	7.294	0.145	0.145	0.000	0.000	0.000	0.000
202	A	250	LYS	1	0.991	0.992	8.021	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	251	ASN	0	-0.013	-0.015	9.921	0.052	0.052	0.000	0.000	0.000	0.000
204	A	252	ARG	1	0.891	0.916	11.466	0.066	0.066	0.000	0.000	0.000	0.000
205	A	253	ASP	-1	-0.903	-0.945	14.613	0.072	0.072	0.000	0.000	0.000	0.000
206	A	254	THR	0	-0.014	0.002	11.583	0.031	0.031	0.000	0.000	0.000	0.000
207	A	255	ASP	-1	-0.946	-0.969	13.176	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	256	LYS	1	0.957	1.006	6.547	-0.423	-0.423	0.000	0.000	0.000	0.000
209	A	257	VAL	0	0.005	-0.001	7.439	-0.074	-0.074	0.000	0.000	0.000	0.000
210	A	258	ILE	0	-0.057	-0.027	2.801	-0.710	-0.293	0.195	-0.239	-0.373	-0.001
211	A	259	TRP	0	0.004	0.001	3.628	0.751	1.027	0.006	-0.065	-0.216	0.000
212	A	260	VAL	0	0.022	0.016	3.528	-0.425	0.199	0.022	-0.215	-0.432	-0.001
213	A	261	PRO	0	-0.025	-0.030	6.141	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	262	SER	0	0.026	-0.005	9.109	0.042	0.042	0.000	0.000	0.000	0.000
215	A	263	ARG	1	1.028	1.007	11.996	0.240	0.240	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.866	0.932	8.131	0.251	0.251	0.000	0.000	0.000	0.000
217	A	265	VAL	0	0.031	0.031	11.563	0.008	0.008	0.000	0.000	0.000	0.000
218	A	266	LYS	1	0.912	0.971	13.581	0.081	0.081	0.000	0.000	0.000	0.000
219	A	267	PRO	0	0.042	0.005	17.142	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	268	ASP	-1	-0.939	-0.952	18.215	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	269	ILE	0	0.024	0.015	20.073	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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