FMO DATABASE

FMODB ID: NN3MQ

Calculation Name: 4RQP-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RQP

Chain ID: G

ChEMBL ID:

UniProt ID: F6KTB0

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	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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2830607.816514
FMO2-HF: Nuclear repulsion	2739036.805781
FMO2-HF: Total energy	-91571.010734
FMO2-MP2: Total energy	-91837.836042

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(G:82:VAL)

Summations of interaction energy for fragment #1(G:82:VAL)

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.
-8.159	-1.024	1.361	-3.784	-4.715	-0.006

Interaction energy analysis for fragmet #1(G:82:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.007

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	G	84	GLN	0	-0.031	-0.023	3.476	-2.072	1.779	-0.010	-2.062	-1.779	0.005
4	G	85	LEU	0	0.024	0.027	5.942	0.089	0.089	0.000	0.000	0.000	0.000
5	G	86	THR	0	-0.004	-0.029	8.694	0.096	0.096	0.000	0.000	0.000	0.000
6	G	87	ILE	0	0.005	0.019	11.974	0.009	0.009	0.000	0.000	0.000	0.000
7	G	88	GLY	0	0.074	0.039	15.451	0.034	0.034	0.000	0.000	0.000	0.000
8	G	89	ASN	0	-0.015	-0.012	17.218	-0.025	-0.025	0.000	0.000	0.000	0.000
9	G	90	SER	0	-0.029	0.016	14.916	0.016	0.016	0.000	0.000	0.000	0.000
10	G	91	THR	0	0.036	0.011	9.120	-0.021	-0.021	0.000	0.000	0.000	0.000
11	G	92	ILE	0	0.010	0.024	8.231	0.061	0.061	0.000	0.000	0.000	0.000
12	G	93	THR	0	0.003	-0.004	3.074	-0.676	-0.300	0.112	-0.093	-0.395	0.000
13	G	94	THR	0	0.023	0.013	4.441	0.259	0.482	-0.001	-0.037	-0.186	0.000
14	G	95	GLN	0	-0.040	-0.035	2.334	-2.750	-0.403	1.231	-1.696	-1.882	-0.011
15	G	96	GLU	-1	-0.906	-0.953	3.068	-2.037	-1.790	0.030	0.110	-0.388	0.000
16	G	97	ALA	0	-0.015	0.008	4.595	-0.276	-0.185	-0.001	-0.006	-0.085	0.000
17	G	98	ALA	0	0.006	-0.007	6.609	0.266	0.266	0.000	0.000	0.000	0.000
18	G	99	ASN	0	-0.024	-0.012	9.000	-0.239	-0.239	0.000	0.000	0.000	0.000
19	G	100	ILE	0	0.043	0.032	11.485	-0.002	-0.002	0.000	0.000	0.000	0.000
20	G	101	ILE	0	-0.008	0.013	14.511	-0.018	-0.018	0.000	0.000	0.000	0.000
21	G	102	VAL	0	-0.010	-0.008	18.231	-0.013	-0.013	0.000	0.000	0.000	0.000
22	G	103	GLY	0	0.000	-0.012	20.595	0.006	0.006	0.000	0.000	0.000	0.000
23	G	104	TYR	0	-0.001	-0.026	23.652	-0.011	-0.011	0.000	0.000	0.000	0.000
24	G	105	GLY	0	-0.021	0.005	24.328	-0.007	-0.007	0.000	0.000	0.000	0.000
25	G	106	GLU	-1	-0.944	-0.955	25.316	0.008	0.008	0.000	0.000	0.000	0.000
26	G	107	TRP	0	0.000	-0.019	16.734	0.000	0.000	0.000	0.000	0.000	0.000
27	G	108	PRO	0	-0.015	-0.021	22.010	-0.002	-0.002	0.000	0.000	0.000	0.000
28	G	109	SER	0	0.014	0.015	24.887	-0.010	-0.010	0.000	0.000	0.000	0.000
29	G	110	TYR	0	-0.004	-0.013	26.318	0.002	0.002	0.000	0.000	0.000	0.000
30	G	111	CYS	0	-0.023	0.006	30.107	0.002	0.002	0.000	0.000	0.000	0.000
31	G	112	SER	0	-0.084	-0.057	33.479	-0.002	-0.002	0.000	0.000	0.000	0.000
32	G	113	ASP	-1	-0.927	-0.967	34.105	-0.026	-0.026	0.000	0.000	0.000	0.000
33	G	114	SER	0	-0.070	-0.079	36.671	0.004	0.004	0.000	0.000	0.000	0.000
34	G	115	ASP	-1	-0.866	-0.915	38.460	-0.023	-0.023	0.000	0.000	0.000	0.000
35	G	116	ALA	0	-0.010	0.030	41.946	-0.001	-0.001	0.000	0.000	0.000	0.000
36	G	117	THR	0	-0.008	-0.016	39.428	-0.004	-0.004	0.000	0.000	0.000	0.000
37	G	118	ALA	0	-0.075	-0.019	42.176	0.001	0.001	0.000	0.000	0.000	0.000
38	G	119	VAL	0	0.012	0.005	44.330	0.001	0.001	0.000	0.000	0.000	0.000
39	G	120	ASP	-1	-0.891	-0.965	41.876	-0.041	-0.041	0.000	0.000	0.000	0.000
40	G	121	LYS	1	0.888	0.947	36.762	0.052	0.052	0.000	0.000	0.000	0.000
41	G	122	PRO	0	0.035	0.032	35.424	-0.002	-0.002	0.000	0.000	0.000	0.000
42	G	123	THR	0	0.024	0.003	32.724	-0.005	-0.005	0.000	0.000	0.000	0.000
43	G	124	ARG	1	0.867	0.919	29.991	0.064	0.064	0.000	0.000	0.000	0.000
44	G	125	PRO	0	-0.079	-0.020	27.295	-0.007	-0.007	0.000	0.000	0.000	0.000
45	G	126	ASP	-1	-0.822	-0.923	24.832	-0.136	-0.136	0.000	0.000	0.000	0.000
46	G	127	VAL	0	-0.024	-0.017	22.260	-0.012	-0.012	0.000	0.000	0.000	0.000
47	G	128	SER	0	-0.043	-0.017	21.670	-0.011	-0.011	0.000	0.000	0.000	0.000
48	G	129	VAL	0	0.014	-0.007	22.523	-0.002	-0.002	0.000	0.000	0.000	0.000
49	G	130	ASN	0	0.067	0.057	21.227	0.023	0.023	0.000	0.000	0.000	0.000
50	G	131	ARG	1	0.872	0.949	18.167	0.120	0.120	0.000	0.000	0.000	0.000
51	G	132	PHE	0	0.023	-0.021	11.814	0.033	0.033	0.000	0.000	0.000	0.000
52	G	133	TYR	0	-0.091	-0.064	15.972	-0.007	-0.007	0.000	0.000	0.000	0.000
53	G	134	THR	0	-0.034	-0.032	13.864	0.000	0.000	0.000	0.000	0.000	0.000
54	G	135	LEU	0	-0.008	0.007	16.619	-0.008	-0.008	0.000	0.000	0.000	0.000
55	G	136	ASP	-1	-0.893	-0.937	17.902	0.035	0.035	0.000	0.000	0.000	0.000
56	G	137	THR	0	-0.078	-0.041	15.579	0.008	0.008	0.000	0.000	0.000	0.000
57	G	138	LYS	1	0.863	0.935	18.532	-0.096	-0.096	0.000	0.000	0.000	0.000
58	G	139	LEU	0	-0.010	-0.008	19.495	0.025	0.025	0.000	0.000	0.000	0.000
59	G	140	TRP	0	-0.009	-0.011	18.185	-0.020	-0.020	0.000	0.000	0.000	0.000
60	G	141	GLU	-1	-0.842	-0.947	22.362	0.141	0.141	0.000	0.000	0.000	0.000
61	G	142	LYS	1	0.822	0.919	25.153	-0.174	-0.174	0.000	0.000	0.000	0.000
62	G	143	SER	0	-0.019	-0.007	27.134	0.000	0.000	0.000	0.000	0.000	0.000
63	G	144	SER	0	-0.028	0.000	25.747	-0.006	-0.006	0.000	0.000	0.000	0.000
64	G	145	LYS	1	0.926	0.977	27.845	-0.098	-0.098	0.000	0.000	0.000	0.000
65	G	146	GLY	0	0.040	0.004	25.621	0.006	0.006	0.000	0.000	0.000	0.000
66	G	147	TRP	0	-0.038	-0.005	22.730	0.000	0.000	0.000	0.000	0.000	0.000
67	G	148	TYR	0	-0.026	-0.041	25.518	0.009	0.009	0.000	0.000	0.000	0.000
68	G	149	TRP	0	0.013	0.016	21.334	0.001	0.001	0.000	0.000	0.000	0.000
69	G	150	LYS	1	0.875	0.963	25.855	-0.047	-0.047	0.000	0.000	0.000	0.000
70	G	151	PHE	0	-0.001	0.019	21.240	-0.004	-0.004	0.000	0.000	0.000	0.000
71	G	152	PRO	0	0.036	-0.003	26.961	0.002	0.002	0.000	0.000	0.000	0.000
72	G	153	ASP	-1	-0.750	-0.896	27.773	0.021	0.021	0.000	0.000	0.000	0.000
73	G	154	VAL	0	-0.048	-0.009	23.002	-0.003	-0.003	0.000	0.000	0.000	0.000
74	G	155	LEU	0	0.004	-0.015	21.859	-0.006	-0.006	0.000	0.000	0.000	0.000
75	G	156	THR	0	-0.067	-0.033	25.872	-0.009	-0.009	0.000	0.000	0.000	0.000
76	G	157	GLU	-1	-0.908	-0.955	28.172	-0.006	-0.006	0.000	0.000	0.000	0.000
77	G	158	THR	0	-0.041	-0.017	23.063	-0.001	-0.001	0.000	0.000	0.000	0.000
78	G	159	GLY	0	0.000	0.008	24.932	-0.005	-0.005	0.000	0.000	0.000	0.000
79	G	160	VAL	0	0.015	-0.011	25.364	0.005	0.005	0.000	0.000	0.000	0.000
80	G	161	PHE	0	0.022	0.019	25.017	0.001	0.001	0.000	0.000	0.000	0.000
81	G	162	GLY	0	0.074	0.047	27.068	0.005	0.005	0.000	0.000	0.000	0.000
82	G	163	GLN	0	-0.029	-0.020	29.298	0.003	0.003	0.000	0.000	0.000	0.000
83	G	164	ASN	0	-0.058	-0.038	29.285	0.003	0.003	0.000	0.000	0.000	0.000
84	G	165	ALA	0	0.024	0.004	30.337	0.003	0.003	0.000	0.000	0.000	0.000
85	G	166	GLN	0	-0.028	0.000	32.314	0.003	0.003	0.000	0.000	0.000	0.000
86	G	167	PHE	0	-0.076	-0.029	35.012	0.002	0.002	0.000	0.000	0.000	0.000
87	G	168	HIS	0	-0.057	-0.023	34.178	-0.005	-0.005	0.000	0.000	0.000	0.000
88	G	169	TYR	0	-0.057	-0.029	37.295	0.003	0.003	0.000	0.000	0.000	0.000
89	G	170	LEU	0	-0.012	-0.016	37.593	0.003	0.003	0.000	0.000	0.000	0.000
90	G	171	TYR	0	0.007	-0.010	27.611	-0.003	-0.003	0.000	0.000	0.000	0.000
91	G	172	ARG	1	0.850	0.947	30.313	0.029	0.029	0.000	0.000	0.000	0.000
92	G	173	SER	0	0.007	-0.011	25.991	-0.008	-0.008	0.000	0.000	0.000	0.000
93	G	174	GLY	0	0.030	0.033	24.564	0.009	0.009	0.000	0.000	0.000	0.000
94	G	175	PHE	0	-0.029	-0.034	21.264	-0.009	-0.009	0.000	0.000	0.000	0.000
95	G	176	CYS	0	0.003	0.004	15.189	0.012	0.012	0.000	0.000	0.000	0.000
96	G	177	ILE	0	-0.007	-0.002	17.100	-0.012	-0.012	0.000	0.000	0.000	0.000
97	G	178	HIS	0	0.004	-0.004	8.692	-0.015	-0.015	0.000	0.000	0.000	0.000
98	G	179	VAL	0	0.018	0.015	13.823	-0.026	-0.026	0.000	0.000	0.000	0.000
99	G	180	GLN	0	-0.008	-0.002	6.139	-0.099	-0.099	0.000	0.000	0.000	0.000
100	G	181	CYS	0	-0.012	-0.002	11.862	-0.083	-0.083	0.000	0.000	0.000	0.000
101	G	182	ASN	0	-0.044	-0.025	9.453	0.054	0.054	0.000	0.000	0.000	0.000
102	G	183	ALA	0	0.047	0.025	12.229	-0.080	-0.080	0.000	0.000	0.000	0.000
103	G	184	SER	0	-0.015	-0.022	12.372	0.089	0.089	0.000	0.000	0.000	0.000
104	G	185	LYS	1	0.950	0.953	11.040	-0.894	-0.894	0.000	0.000	0.000	0.000
105	G	186	PHE	0	-0.007	-0.003	15.373	-0.015	-0.015	0.000	0.000	0.000	0.000
106	G	187	HIS	0	0.005	0.038	17.251	-0.002	-0.002	0.000	0.000	0.000	0.000
107	G	188	GLN	0	-0.036	-0.016	18.522	0.027	0.027	0.000	0.000	0.000	0.000
108	G	189	GLY	0	0.088	0.037	19.965	-0.028	-0.028	0.000	0.000	0.000	0.000
109	G	190	ALA	0	-0.091	-0.048	19.219	0.042	0.042	0.000	0.000	0.000	0.000
110	G	191	LEU	0	0.028	0.013	17.481	-0.033	-0.033	0.000	0.000	0.000	0.000
111	G	192	LEU	0	-0.007	0.002	19.888	0.027	0.027	0.000	0.000	0.000	0.000
112	G	193	VAL	0	0.000	-0.002	17.460	-0.020	-0.020	0.000	0.000	0.000	0.000
113	G	194	ALA	0	0.038	0.006	20.738	0.005	0.005	0.000	0.000	0.000	0.000
114	G	195	VAL	0	0.008	0.009	22.389	-0.008	-0.008	0.000	0.000	0.000	0.000
115	G	196	LEU	0	0.025	0.006	25.097	-0.001	-0.001	0.000	0.000	0.000	0.000
116	G	197	PRO	0	0.004	-0.026	28.671	-0.005	-0.005	0.000	0.000	0.000	0.000
117	G	198	GLU	-1	-0.828	-0.889	30.808	0.031	0.031	0.000	0.000	0.000	0.000
118	G	199	TYR	0	-0.037	-0.029	29.648	0.004	0.004	0.000	0.000	0.000	0.000
119	G	200	VAL	0	-0.019	-0.022	32.906	-0.002	-0.002	0.000	0.000	0.000	0.000
120	G	201	ILE	0	-0.047	-0.017	32.636	0.003	0.003	0.000	0.000	0.000	0.000
121	G	202	GLY	0	0.023	0.007	36.686	-0.005	-0.005	0.000	0.000	0.000	0.000
122	G	203	THR	0	-0.044	-0.011	39.561	0.004	0.004	0.000	0.000	0.000	0.000
123	G	204	VAL	0	-0.023	-0.024	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
124	G	205	ALA	0	0.054	0.032	44.085	-0.001	-0.001	0.000	0.000	0.000	0.000
125	G	206	GLY	0	-0.004	-0.016	46.955	-0.001	-0.001	0.000	0.000	0.000	0.000
126	G	207	GLY	0	-0.066	0.020	47.949	0.001	0.001	0.000	0.000	0.000	0.000
127	G	208	THR	0	0.000	-0.050	48.917	0.000	0.000	0.000	0.000	0.000	0.000
128	G	209	GLY	0	-0.028	0.042	50.639	0.000	0.000	0.000	0.000	0.000	0.000
129	G	210	THR	0	-0.045	-0.057	52.421	0.001	0.001	0.000	0.000	0.000	0.000
130	G	211	GLU	-1	-0.882	-0.961	52.647	0.026	0.026	0.000	0.000	0.000	0.000
131	G	212	ASP	-1	-0.902	-0.935	47.427	0.033	0.033	0.000	0.000	0.000	0.000
132	G	213	SER	0	-0.026	-0.005	45.011	-0.002	-0.002	0.000	0.000	0.000	0.000
133	G	214	HIS	0	-0.035	-0.031	43.688	0.002	0.002	0.000	0.000	0.000	0.000
134	G	215	PRO	0	-0.023	-0.008	38.591	-0.001	-0.001	0.000	0.000	0.000	0.000
135	G	216	PRO	0	0.008	0.006	38.615	-0.003	-0.003	0.000	0.000	0.000	0.000
136	G	217	TYR	0	0.101	0.027	37.083	0.002	0.002	0.000	0.000	0.000	0.000
137	G	218	LYS	1	0.938	0.974	34.681	-0.024	-0.024	0.000	0.000	0.000	0.000
138	G	219	GLN	0	0.035	0.035	33.660	0.000	0.000	0.000	0.000	0.000	0.000
139	G	220	THR	0	-0.001	0.008	34.083	0.005	0.005	0.000	0.000	0.000	0.000
140	G	221	GLN	0	-0.089	-0.065	32.173	0.002	0.002	0.000	0.000	0.000	0.000
141	G	222	PRO	0	-0.021	0.001	29.037	-0.004	-0.004	0.000	0.000	0.000	0.000
142	G	223	GLY	0	0.038	0.044	28.996	0.000	0.000	0.000	0.000	0.000	0.000
143	G	224	ALA	0	0.003	-0.024	24.006	0.007	0.007	0.000	0.000	0.000	0.000
144	G	225	ASP	-1	-0.869	-0.934	23.944	0.060	0.060	0.000	0.000	0.000	0.000
145	G	226	GLY	0	-0.030	0.006	25.302	0.012	0.012	0.000	0.000	0.000	0.000
146	G	227	PHE	0	-0.010	-0.016	26.629	-0.004	-0.004	0.000	0.000	0.000	0.000
147	G	228	GLU	-1	-0.845	-0.943	27.853	0.124	0.124	0.000	0.000	0.000	0.000
148	G	229	LEU	0	-0.060	-0.029	28.552	-0.006	-0.006	0.000	0.000	0.000	0.000
149	G	230	GLN	0	-0.052	-0.027	31.312	0.000	0.000	0.000	0.000	0.000	0.000
150	G	231	HIS	0	-0.039	-0.040	34.829	0.005	0.005	0.000	0.000	0.000	0.000
151	G	232	PRO	0	0.065	0.025	30.149	-0.002	-0.002	0.000	0.000	0.000	0.000
152	G	233	TYR	0	-0.027	-0.008	32.200	0.004	0.004	0.000	0.000	0.000	0.000
153	G	234	VAL	0	-0.009	-0.007	34.069	0.000	0.000	0.000	0.000	0.000	0.000
154	G	235	LEU	0	0.056	0.021	29.674	-0.004	-0.004	0.000	0.000	0.000	0.000
155	G	236	ASP	-1	-0.803	-0.876	33.203	0.078	0.078	0.000	0.000	0.000	0.000
156	G	237	ALA	0	0.043	0.010	35.670	-0.006	-0.006	0.000	0.000	0.000	0.000
157	G	238	GLY	0	-0.029	-0.001	37.420	-0.002	-0.002	0.000	0.000	0.000	0.000
158	G	239	ILE	0	-0.004	-0.003	34.099	-0.001	-0.001	0.000	0.000	0.000	0.000
159	G	240	PRO	0	-0.001	0.010	35.072	0.004	0.004	0.000	0.000	0.000	0.000
160	G	241	ILE	0	0.059	0.020	27.730	0.002	0.002	0.000	0.000	0.000	0.000
161	G	242	SER	0	-0.047	-0.027	29.829	0.008	0.008	0.000	0.000	0.000	0.000
162	G	243	GLN	0	-0.017	-0.013	31.015	0.003	0.003	0.000	0.000	0.000	0.000
163	G	244	LEU	0	0.058	0.028	26.926	-0.004	-0.004	0.000	0.000	0.000	0.000
164	G	245	THR	0	-0.048	-0.026	25.268	-0.003	-0.003	0.000	0.000	0.000	0.000
165	G	246	VAL	0	-0.022	-0.002	27.200	0.003	0.003	0.000	0.000	0.000	0.000
166	G	247	CYS	0	-0.043	-0.001	27.220	-0.011	-0.011	0.000	0.000	0.000	0.000
167	G	248	PRO	0	-0.003	-0.002	23.269	0.015	0.015	0.000	0.000	0.000	0.000
168	G	249	HIS	0	-0.028	-0.012	21.942	0.015	0.015	0.000	0.000	0.000	0.000
169	G	250	GLN	0	0.005	-0.019	15.162	0.026	0.026	0.000	0.000	0.000	0.000
170	G	251	TRP	0	0.019	0.015	18.640	-0.006	-0.006	0.000	0.000	0.000	0.000
171	G	252	ILE	0	0.016	0.020	13.676	0.057	0.057	0.000	0.000	0.000	0.000
172	G	253	ASN	0	0.017	0.011	15.766	-0.045	-0.045	0.000	0.000	0.000	0.000
173	G	254	LEU	0	0.064	0.030	14.446	0.078	0.078	0.000	0.000	0.000	0.000
174	G	255	ARG	1	0.913	0.969	14.208	-0.371	-0.371	0.000	0.000	0.000	0.000
175	G	256	THR	0	-0.105	-0.052	13.847	0.018	0.018	0.000	0.000	0.000	0.000
176	G	257	ASN	0	-0.032	-0.040	10.677	0.135	0.135	0.000	0.000	0.000	0.000
177	G	258	ASN	0	0.016	0.007	6.691	-0.227	-0.227	0.000	0.000	0.000	0.000
178	G	259	CYS	0	0.005	0.002	9.039	-0.008	-0.008	0.000	0.000	0.000	0.000
179	G	260	ALA	0	0.020	0.022	11.122	0.034	0.034	0.000	0.000	0.000	0.000
180	G	261	THR	0	-0.022	-0.009	11.963	-0.020	-0.020	0.000	0.000	0.000	0.000
181	G	262	ILE	0	-0.007	0.000	14.447	-0.003	-0.003	0.000	0.000	0.000	0.000
182	G	263	ILE	0	-0.028	-0.010	15.738	-0.028	-0.028	0.000	0.000	0.000	0.000
183	G	264	VAL	0	0.026	0.016	19.576	0.008	0.008	0.000	0.000	0.000	0.000
184	G	265	PRO	0	0.028	0.031	23.187	-0.016	-0.016	0.000	0.000	0.000	0.000
185	G	266	TYR	0	-0.019	-0.017	25.841	0.006	0.006	0.000	0.000	0.000	0.000
186	G	267	ILE	0	-0.002	0.002	27.937	0.000	0.000	0.000	0.000	0.000	0.000
187	G	268	ASN	0	-0.015	-0.034	31.341	0.005	0.005	0.000	0.000	0.000	0.000
188	G	269	ALA	0	-0.016	0.007	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
189	G	270	LEU	0	-0.013	-0.001	37.579	-0.002	-0.002	0.000	0.000	0.000	0.000
190	G	271	PRO	0	0.024	0.024	36.155	0.001	0.001	0.000	0.000	0.000	0.000
191	G	272	PHE	0	0.019	-0.017	35.045	-0.004	-0.004	0.000	0.000	0.000	0.000
192	G	273	ASP	-1	-0.766	-0.862	35.565	0.010	0.010	0.000	0.000	0.000	0.000
193	G	274	SER	0	-0.003	-0.011	36.473	-0.004	-0.004	0.000	0.000	0.000	0.000
194	G	275	ALA	0	0.017	-0.008	32.258	0.003	0.003	0.000	0.000	0.000	0.000
195	G	276	LEU	0	0.020	0.001	32.978	0.002	0.002	0.000	0.000	0.000	0.000
196	G	277	ASN	0	-0.036	-0.011	35.316	0.002	0.002	0.000	0.000	0.000	0.000
197	G	278	HIS	1	0.783	0.869	35.286	-0.015	-0.015	0.000	0.000	0.000	0.000
198	G	279	CYS	0	-0.029	-0.002	31.102	-0.002	-0.002	0.000	0.000	0.000	0.000
199	G	280	ASN	0	0.035	0.022	30.060	0.000	0.000	0.000	0.000	0.000	0.000
200	G	281	PHE	0	0.025	0.018	23.907	0.004	0.004	0.000	0.000	0.000	0.000
201	G	282	GLY	0	-0.009	0.006	27.537	-0.005	-0.005	0.000	0.000	0.000	0.000
202	G	283	LEU	0	-0.066	-0.025	19.881	0.006	0.006	0.000	0.000	0.000	0.000
203	G	284	LEU	0	0.015	0.003	24.090	-0.003	-0.003	0.000	0.000	0.000	0.000
204	G	285	VAL	0	-0.009	-0.005	19.580	0.019	0.019	0.000	0.000	0.000	0.000
205	G	286	VAL	0	0.017	0.005	22.497	-0.009	-0.009	0.000	0.000	0.000	0.000
206	G	287	PRO	0	0.014	0.008	23.294	0.019	0.019	0.000	0.000	0.000	0.000
207	G	288	ILE	0	-0.049	-0.003	24.004	-0.016	-0.016	0.000	0.000	0.000	0.000
208	G	289	SER	0	-0.021	-0.010	23.262	-0.013	-0.013	0.000	0.000	0.000	0.000
209	G	290	PRO	0	0.026	0.003	23.550	0.020	0.020	0.000	0.000	0.000	0.000
210	G	291	LEU	0	-0.018	0.013	20.289	0.017	0.017	0.000	0.000	0.000	0.000
211	G	292	ASP	-1	-0.838	-0.927	22.667	0.170	0.170	0.000	0.000	0.000	0.000
212	G	293	TYR	0	-0.082	-0.065	22.048	0.024	0.024	0.000	0.000	0.000	0.000
213	G	294	ASP	-1	-0.873	-0.920	23.831	0.181	0.181	0.000	0.000	0.000	0.000
214	G	295	GLN	0	-0.025	-0.031	25.315	0.010	0.010	0.000	0.000	0.000	0.000
215	G	296	GLY	0	0.003	-0.005	26.008	-0.005	-0.005	0.000	0.000	0.000	0.000
216	G	297	ALA	0	-0.034	0.002	20.945	0.003	0.003	0.000	0.000	0.000	0.000
217	G	298	THR	0	-0.023	-0.028	18.784	-0.015	-0.015	0.000	0.000	0.000	0.000
218	G	299	PRO	0	0.038	0.024	21.350	0.019	0.019	0.000	0.000	0.000	0.000
219	G	300	VAL	0	0.013	0.021	21.420	0.000	0.000	0.000	0.000	0.000	0.000
220	G	301	ILE	0	-0.004	-0.006	16.388	0.015	0.015	0.000	0.000	0.000	0.000
221	G	302	PRO	0	-0.006	0.013	14.790	-0.015	-0.015	0.000	0.000	0.000	0.000
222	G	303	ILE	0	-0.015	-0.021	15.621	0.055	0.055	0.000	0.000	0.000	0.000
223	G	304	THR	0	0.035	0.008	12.524	-0.059	-0.059	0.000	0.000	0.000	0.000
224	G	305	ILE	0	-0.001	0.008	13.925	0.035	0.035	0.000	0.000	0.000	0.000
225	G	306	THR	0	-0.011	-0.003	12.472	-0.047	-0.047	0.000	0.000	0.000	0.000
226	G	307	LEU	0	-0.010	-0.004	14.724	0.020	0.020	0.000	0.000	0.000	0.000
227	G	308	ALA	0	0.043	0.018	16.462	-0.024	-0.024	0.000	0.000	0.000	0.000
228	G	309	PRO	0	-0.026	-0.006	18.330	0.010	0.010	0.000	0.000	0.000	0.000
229	G	310	MET	0	-0.039	-0.001	19.001	-0.023	-0.023	0.000	0.000	0.000	0.000
230	G	311	CYS	0	-0.033	-0.009	22.155	-0.014	-0.014	0.000	0.000	0.000	0.000
231	G	312	SER	0	-0.018	-0.017	25.272	0.015	0.015	0.000	0.000	0.000	0.000
232	G	313	GLU	-1	-0.766	-0.880	27.587	-0.051	-0.051	0.000	0.000	0.000	0.000
233	G	314	PHE	0	-0.009	0.003	28.732	0.006	0.006	0.000	0.000	0.000	0.000
234	G	315	ALA	0	0.075	0.036	33.950	-0.004	-0.004	0.000	0.000	0.000	0.000
235	G	316	GLY	0	0.019	0.025	37.758	0.004	0.004	0.000	0.000	0.000	0.000
236	G	317	LEU	0	-0.026	-0.022	40.172	-0.003	-0.003	0.000	0.000	0.000	0.000
237	G	318	ARG	1	0.987	1.004	38.945	0.042	0.042	0.000	0.000	0.000	0.000
238	G	319	GLN	0	0.009	0.016	40.798	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:82:VAL)