FMO DATABASE

FMODB ID: 89JZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2829703.737776
FMO2-HF: Nuclear repulsion	2738133.785934
FMO2-HF: Total energy	-91569.951842
FMO2-MP2: Total energy	-91836.793581

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.
-5.244	0.387	1.317	-3.016	-3.932	-0.01

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 : -0.031 / q_NPA : -0.037

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	-0.001	-0.005	3.426	-1.706	1.161	-0.008	-1.504	-1.355	-0.003
4	G	85	LEU	0	0.025	0.029	6.044	0.252	0.252	0.000	0.000	0.000	0.000
5	G	86	THR	0	0.012	-0.016	8.564	-0.024	-0.024	0.000	0.000	0.000	0.000
6	G	87	ILE	0	0.000	0.017	11.922	0.039	0.039	0.000	0.000	0.000	0.000
7	G	88	GLY	0	0.072	0.036	15.327	0.000	0.000	0.000	0.000	0.000	0.000
8	G	89	ASN	0	-0.004	0.003	17.216	-0.016	-0.016	0.000	0.000	0.000	0.000
9	G	90	SER	0	-0.049	-0.003	14.799	-0.008	-0.008	0.000	0.000	0.000	0.000
10	G	91	THR	0	0.022	0.001	9.087	0.015	0.015	0.000	0.000	0.000	0.000
11	G	92	ILE	0	0.014	0.024	8.041	-0.008	-0.008	0.000	0.000	0.000	0.000
12	G	93	THR	0	-0.011	-0.011	2.899	-0.604	-0.256	0.119	-0.088	-0.379	0.000
13	G	94	THR	0	0.022	0.016	4.415	0.162	0.362	-0.001	-0.029	-0.171	0.000
14	G	95	GLN	0	-0.035	-0.036	2.332	-2.426	-0.407	1.180	-1.504	-1.694	-0.007
15	G	96	GLU	-1	-0.901	-0.955	3.098	0.884	1.081	0.027	0.109	-0.333	0.000
16	G	97	ALA	0	-0.023	0.006	4.823	-1.255	-1.255	0.000	0.000	0.000	0.000
17	G	98	ALA	0	-0.009	-0.021	6.874	-0.406	-0.406	0.000	0.000	0.000	0.000
18	G	99	ASN	0	-0.020	-0.014	9.014	-0.100	-0.100	0.000	0.000	0.000	0.000
19	G	100	ILE	0	0.018	0.017	11.752	-0.068	-0.068	0.000	0.000	0.000	0.000
20	G	101	ILE	0	-0.018	0.010	14.525	-0.028	-0.028	0.000	0.000	0.000	0.000
21	G	102	VAL	0	-0.007	-0.009	18.244	-0.016	-0.016	0.000	0.000	0.000	0.000
22	G	103	GLY	0	-0.006	-0.015	20.609	-0.010	-0.010	0.000	0.000	0.000	0.000
23	G	104	TYR	0	0.003	-0.025	23.662	-0.011	-0.011	0.000	0.000	0.000	0.000
24	G	105	GLY	0	-0.018	0.007	24.347	-0.010	-0.010	0.000	0.000	0.000	0.000
25	G	106	GLU	-1	-0.952	-0.962	25.334	0.125	0.125	0.000	0.000	0.000	0.000
26	G	107	TRP	0	0.002	-0.016	16.900	0.005	0.005	0.000	0.000	0.000	0.000
27	G	108	PRO	0	-0.016	-0.021	21.965	-0.015	-0.015	0.000	0.000	0.000	0.000
28	G	109	SER	0	0.016	0.012	24.902	0.001	0.001	0.000	0.000	0.000	0.000
29	G	110	TYR	0	-0.013	-0.016	25.996	-0.004	-0.004	0.000	0.000	0.000	0.000
30	G	111	CYS	0	-0.065	-0.008	30.120	0.002	0.002	0.000	0.000	0.000	0.000
31	G	112	SER	0	-0.055	-0.053	33.487	-0.006	-0.006	0.000	0.000	0.000	0.000
32	G	113	ASP	-1	-0.948	-0.970	34.164	0.070	0.070	0.000	0.000	0.000	0.000
33	G	114	SER	0	-0.109	-0.103	36.699	-0.002	-0.002	0.000	0.000	0.000	0.000
34	G	115	ASP	-1	-0.874	-0.909	38.473	0.038	0.038	0.000	0.000	0.000	0.000
35	G	116	ALA	0	-0.003	0.032	41.957	-0.001	-0.001	0.000	0.000	0.000	0.000
36	G	117	THR	0	0.032	0.001	39.175	0.000	0.000	0.000	0.000	0.000	0.000
37	G	118	ALA	0	-0.097	-0.029	42.188	-0.001	-0.001	0.000	0.000	0.000	0.000
38	G	119	VAL	0	-0.005	-0.003	44.322	0.000	0.000	0.000	0.000	0.000	0.000
39	G	120	ASP	-1	-0.881	-0.960	41.787	0.013	0.013	0.000	0.000	0.000	0.000
40	G	121	LYS	1	0.898	0.952	36.517	-0.030	-0.030	0.000	0.000	0.000	0.000
41	G	122	PRO	0	0.040	0.037	35.410	-0.003	-0.003	0.000	0.000	0.000	0.000
42	G	123	THR	0	0.045	0.010	32.488	0.001	0.001	0.000	0.000	0.000	0.000
43	G	124	ARG	1	0.868	0.934	29.970	-0.036	-0.036	0.000	0.000	0.000	0.000
44	G	125	PRO	0	-0.077	-0.017	27.018	-0.005	-0.005	0.000	0.000	0.000	0.000
45	G	126	ASP	-1	-0.816	-0.903	24.627	0.004	0.004	0.000	0.000	0.000	0.000
46	G	127	VAL	0	-0.029	-0.030	22.178	-0.002	-0.002	0.000	0.000	0.000	0.000
47	G	128	SER	0	-0.056	-0.025	21.544	-0.006	-0.006	0.000	0.000	0.000	0.000
48	G	129	VAL	0	0.015	-0.011	22.351	-0.004	-0.004	0.000	0.000	0.000	0.000
49	G	130	ASN	0	0.062	0.042	21.010	-0.001	-0.001	0.000	0.000	0.000	0.000
50	G	131	ARG	1	0.892	0.950	17.944	0.067	0.067	0.000	0.000	0.000	0.000
51	G	132	PHE	0	0.013	-0.026	11.382	0.027	0.027	0.000	0.000	0.000	0.000
52	G	133	TYR	0	-0.081	-0.041	15.929	-0.036	-0.036	0.000	0.000	0.000	0.000
53	G	134	THR	0	-0.035	-0.028	14.372	0.020	0.020	0.000	0.000	0.000	0.000
54	G	135	LEU	0	-0.007	0.007	16.824	-0.014	-0.014	0.000	0.000	0.000	0.000
55	G	136	ASP	-1	-0.874	-0.926	18.067	-0.022	-0.022	0.000	0.000	0.000	0.000
56	G	137	THR	0	-0.092	-0.045	15.621	0.014	0.014	0.000	0.000	0.000	0.000
57	G	138	LYS	1	0.950	0.987	18.585	-0.044	-0.044	0.000	0.000	0.000	0.000
58	G	139	LEU	0	-0.001	-0.007	19.411	0.005	0.005	0.000	0.000	0.000	0.000
59	G	140	TRP	0	-0.011	-0.013	18.282	0.000	0.000	0.000	0.000	0.000	0.000
60	G	141	GLU	-1	-0.888	-0.967	22.167	0.034	0.034	0.000	0.000	0.000	0.000
61	G	142	LYS	1	0.904	0.957	24.989	-0.043	-0.043	0.000	0.000	0.000	0.000
62	G	143	SER	0	-0.041	-0.014	27.212	0.004	0.004	0.000	0.000	0.000	0.000
63	G	144	SER	0	0.025	0.029	25.556	-0.002	-0.002	0.000	0.000	0.000	0.000
64	G	145	LYS	1	0.945	0.978	27.606	-0.049	-0.049	0.000	0.000	0.000	0.000
65	G	146	GLY	0	0.039	0.007	25.405	0.008	0.008	0.000	0.000	0.000	0.000
66	G	147	TRP	0	0.005	0.019	22.282	-0.003	-0.003	0.000	0.000	0.000	0.000
67	G	148	TYR	0	-0.034	-0.058	25.400	0.012	0.012	0.000	0.000	0.000	0.000
68	G	149	TRP	0	0.025	0.023	21.253	-0.001	-0.001	0.000	0.000	0.000	0.000
69	G	150	LYS	1	0.869	0.957	25.851	-0.056	-0.056	0.000	0.000	0.000	0.000
70	G	151	PHE	0	0.000	0.023	21.489	-0.004	-0.004	0.000	0.000	0.000	0.000
71	G	152	PRO	0	0.022	-0.010	27.099	0.002	0.002	0.000	0.000	0.000	0.000
72	G	153	ASP	-1	-0.769	-0.905	27.946	0.036	0.036	0.000	0.000	0.000	0.000
73	G	154	VAL	0	-0.036	0.003	23.163	-0.006	-0.006	0.000	0.000	0.000	0.000
74	G	155	LEU	0	-0.018	-0.025	22.116	-0.007	-0.007	0.000	0.000	0.000	0.000
75	G	156	THR	0	-0.060	-0.032	26.097	-0.006	-0.006	0.000	0.000	0.000	0.000
76	G	157	GLU	-1	-0.921	-0.959	28.378	0.002	0.002	0.000	0.000	0.000	0.000
77	G	158	THR	0	-0.027	-0.008	23.128	-0.003	-0.003	0.000	0.000	0.000	0.000
78	G	159	GLY	0	-0.018	-0.005	24.848	-0.005	-0.005	0.000	0.000	0.000	0.000
79	G	160	VAL	0	0.004	-0.014	25.170	0.003	0.003	0.000	0.000	0.000	0.000
80	G	161	PHE	0	0.021	0.012	25.017	0.003	0.003	0.000	0.000	0.000	0.000
81	G	162	GLY	0	0.081	0.050	27.067	0.005	0.005	0.000	0.000	0.000	0.000
82	G	163	GLN	0	-0.042	-0.026	29.360	0.002	0.002	0.000	0.000	0.000	0.000
83	G	164	ASN	0	-0.012	-0.008	28.863	-0.001	-0.001	0.000	0.000	0.000	0.000
84	G	165	ALA	0	0.036	0.011	30.535	0.002	0.002	0.000	0.000	0.000	0.000
85	G	166	GLN	0	-0.025	-0.004	32.423	0.002	0.002	0.000	0.000	0.000	0.000
86	G	167	PHE	0	-0.103	-0.040	35.021	0.000	0.000	0.000	0.000	0.000	0.000
87	G	168	HIS	0	-0.048	-0.025	34.190	-0.002	-0.002	0.000	0.000	0.000	0.000
88	G	169	TYR	0	-0.056	-0.030	37.334	0.001	0.001	0.000	0.000	0.000	0.000
89	G	170	LEU	0	-0.015	-0.016	37.768	0.002	0.002	0.000	0.000	0.000	0.000
90	G	171	TYR	0	0.019	-0.007	28.525	-0.002	-0.002	0.000	0.000	0.000	0.000
91	G	172	ARG	1	0.910	0.971	30.237	-0.067	-0.067	0.000	0.000	0.000	0.000
92	G	173	SER	0	0.008	-0.011	25.477	-0.007	-0.007	0.000	0.000	0.000	0.000
93	G	174	GLY	0	-0.002	0.021	24.566	0.005	0.005	0.000	0.000	0.000	0.000
94	G	175	PHE	0	-0.033	-0.036	21.356	-0.014	-0.014	0.000	0.000	0.000	0.000
95	G	176	CYS	0	-0.001	0.004	15.054	0.037	0.037	0.000	0.000	0.000	0.000
96	G	177	ILE	0	0.011	0.003	17.214	-0.023	-0.023	0.000	0.000	0.000	0.000
97	G	178	HIS	0	0.028	0.016	8.539	0.052	0.052	0.000	0.000	0.000	0.000
98	G	179	VAL	0	0.023	0.017	13.807	-0.055	-0.055	0.000	0.000	0.000	0.000
99	G	180	GLN	0	-0.012	-0.007	6.050	0.023	0.023	0.000	0.000	0.000	0.000
100	G	181	CYS	0	-0.012	-0.005	11.555	-0.067	-0.067	0.000	0.000	0.000	0.000
101	G	182	ASN	0	-0.031	-0.011	9.138	0.048	0.048	0.000	0.000	0.000	0.000
102	G	183	ALA	0	0.048	0.021	12.184	-0.031	-0.031	0.000	0.000	0.000	0.000
103	G	184	SER	0	-0.045	-0.059	12.688	0.008	0.008	0.000	0.000	0.000	0.000
104	G	185	LYS	1	0.944	0.948	11.476	-0.170	-0.170	0.000	0.000	0.000	0.000
105	G	186	PHE	0	-0.003	-0.001	15.604	0.006	0.006	0.000	0.000	0.000	0.000
106	G	187	HIS	0	0.030	0.077	17.641	-0.002	-0.002	0.000	0.000	0.000	0.000
107	G	188	GLN	0	-0.037	-0.021	18.815	0.015	0.015	0.000	0.000	0.000	0.000
108	G	189	GLY	0	0.095	0.043	20.344	-0.017	-0.017	0.000	0.000	0.000	0.000
109	G	190	ALA	0	-0.098	-0.051	19.666	0.027	0.027	0.000	0.000	0.000	0.000
110	G	191	LEU	0	0.033	0.013	17.384	-0.021	-0.021	0.000	0.000	0.000	0.000
111	G	192	LEU	0	-0.005	0.002	20.087	0.030	0.030	0.000	0.000	0.000	0.000
112	G	193	VAL	0	0.003	-0.001	17.266	-0.020	-0.020	0.000	0.000	0.000	0.000
113	G	194	ALA	0	0.033	0.006	20.497	0.021	0.021	0.000	0.000	0.000	0.000
114	G	195	VAL	0	0.015	0.013	22.365	-0.013	-0.013	0.000	0.000	0.000	0.000
115	G	196	LEU	0	0.017	0.001	24.958	0.003	0.003	0.000	0.000	0.000	0.000
116	G	197	PRO	0	-0.001	-0.027	28.521	-0.008	-0.008	0.000	0.000	0.000	0.000
117	G	198	GLU	-1	-0.826	-0.889	30.729	0.067	0.067	0.000	0.000	0.000	0.000
118	G	199	TYR	0	-0.065	-0.059	29.831	0.000	0.000	0.000	0.000	0.000	0.000
119	G	200	VAL	0	-0.010	-0.019	32.818	-0.004	-0.004	0.000	0.000	0.000	0.000
120	G	201	ILE	0	-0.027	-0.008	32.650	0.002	0.002	0.000	0.000	0.000	0.000
121	G	202	GLY	0	0.010	0.000	36.589	-0.003	-0.003	0.000	0.000	0.000	0.000
122	G	203	THR	0	-0.044	-0.006	39.416	0.002	0.002	0.000	0.000	0.000	0.000
123	G	204	VAL	0	-0.049	-0.027	40.779	0.000	0.000	0.000	0.000	0.000	0.000
124	G	205	ALA	0	0.079	0.034	43.942	-0.001	-0.001	0.000	0.000	0.000	0.000
125	G	206	GLY	0	-0.008	-0.022	46.757	-0.002	-0.002	0.000	0.000	0.000	0.000
126	G	207	GLY	0	-0.067	0.020	47.775	0.001	0.001	0.000	0.000	0.000	0.000
127	G	208	THR	0	0.013	-0.040	48.710	-0.001	-0.001	0.000	0.000	0.000	0.000
128	G	209	GLY	0	-0.020	0.042	50.444	-0.001	-0.001	0.000	0.000	0.000	0.000
129	G	210	THR	0	-0.070	-0.075	52.259	-0.001	-0.001	0.000	0.000	0.000	0.000
130	G	211	GLU	-1	-0.886	-0.953	52.517	0.028	0.028	0.000	0.000	0.000	0.000
131	G	212	ASP	-1	-0.914	-0.956	47.338	0.033	0.033	0.000	0.000	0.000	0.000
132	G	213	SER	0	-0.029	-0.005	44.889	-0.002	-0.002	0.000	0.000	0.000	0.000
133	G	214	HIS	0	-0.013	-0.013	43.593	0.003	0.003	0.000	0.000	0.000	0.000
134	G	215	PRO	0	-0.026	-0.010	38.582	-0.002	-0.002	0.000	0.000	0.000	0.000
135	G	216	PRO	0	0.024	0.014	38.714	-0.001	-0.001	0.000	0.000	0.000	0.000
136	G	217	TYR	0	0.091	0.022	37.344	0.002	0.002	0.000	0.000	0.000	0.000
137	G	218	LYS	1	0.947	0.976	34.755	-0.013	-0.013	0.000	0.000	0.000	0.000
138	G	219	GLN	0	0.043	0.044	33.683	-0.002	-0.002	0.000	0.000	0.000	0.000
139	G	220	THR	0	-0.018	0.011	34.053	0.005	0.005	0.000	0.000	0.000	0.000
140	G	221	GLN	0	-0.046	-0.036	32.242	0.007	0.007	0.000	0.000	0.000	0.000
141	G	222	PRO	0	-0.012	0.001	29.112	-0.004	-0.004	0.000	0.000	0.000	0.000
142	G	223	GLY	0	0.053	0.049	29.124	-0.005	-0.005	0.000	0.000	0.000	0.000
143	G	224	ALA	0	-0.013	-0.036	24.116	0.007	0.007	0.000	0.000	0.000	0.000
144	G	225	ASP	-1	-0.908	-0.944	24.057	0.017	0.017	0.000	0.000	0.000	0.000
145	G	226	GLY	0	-0.069	-0.037	25.340	0.007	0.007	0.000	0.000	0.000	0.000
146	G	227	PHE	0	-0.032	-0.025	26.652	-0.008	-0.008	0.000	0.000	0.000	0.000
147	G	228	GLU	-1	-0.925	-0.972	28.020	0.062	0.062	0.000	0.000	0.000	0.000
148	G	229	LEU	0	-0.056	-0.029	28.631	-0.002	-0.002	0.000	0.000	0.000	0.000
149	G	230	GLN	0	-0.039	-0.023	31.147	-0.003	-0.003	0.000	0.000	0.000	0.000
150	G	231	HIS	0	-0.042	-0.037	34.649	0.000	0.000	0.000	0.000	0.000	0.000
151	G	232	PRO	0	0.062	0.022	30.030	0.002	0.002	0.000	0.000	0.000	0.000
152	G	233	TYR	0	-0.023	-0.007	32.030	0.006	0.006	0.000	0.000	0.000	0.000
153	G	234	VAL	0	-0.015	-0.008	34.037	0.003	0.003	0.000	0.000	0.000	0.000
154	G	235	LEU	0	0.066	0.025	29.468	-0.001	-0.001	0.000	0.000	0.000	0.000
155	G	236	ASP	-1	-0.793	-0.853	32.980	0.062	0.062	0.000	0.000	0.000	0.000
156	G	237	ALA	0	0.038	0.004	35.488	-0.004	-0.004	0.000	0.000	0.000	0.000
157	G	238	GLY	0	-0.031	-0.003	37.240	0.000	0.000	0.000	0.000	0.000	0.000
158	G	239	ILE	0	-0.009	-0.004	33.959	0.000	0.000	0.000	0.000	0.000	0.000
159	G	240	PRO	0	-0.002	0.011	34.974	0.001	0.001	0.000	0.000	0.000	0.000
160	G	241	ILE	0	0.066	0.020	27.595	0.005	0.005	0.000	0.000	0.000	0.000
161	G	242	SER	0	-0.042	-0.024	29.935	0.009	0.009	0.000	0.000	0.000	0.000
162	G	243	GLN	0	-0.018	-0.015	31.321	0.002	0.002	0.000	0.000	0.000	0.000
163	G	244	LEU	0	0.051	0.024	26.468	0.001	0.001	0.000	0.000	0.000	0.000
164	G	245	THR	0	-0.056	-0.027	25.775	0.002	0.002	0.000	0.000	0.000	0.000
165	G	246	VAL	0	-0.015	0.003	27.352	0.010	0.010	0.000	0.000	0.000	0.000
166	G	247	CYS	0	-0.054	-0.009	27.184	-0.006	-0.006	0.000	0.000	0.000	0.000
167	G	248	PRO	0	0.006	0.003	23.272	0.015	0.015	0.000	0.000	0.000	0.000
168	G	249	HIS	0	-0.020	-0.008	21.802	0.001	0.001	0.000	0.000	0.000	0.000
169	G	250	GLN	0	0.023	-0.003	15.320	0.055	0.055	0.000	0.000	0.000	0.000
170	G	251	TRP	0	0.026	0.019	18.980	-0.023	-0.023	0.000	0.000	0.000	0.000
171	G	252	ILE	0	0.015	0.026	13.976	0.057	0.057	0.000	0.000	0.000	0.000
172	G	253	ASN	0	0.006	-0.001	16.195	-0.064	-0.064	0.000	0.000	0.000	0.000
173	G	254	LEU	0	0.069	0.035	14.870	0.045	0.045	0.000	0.000	0.000	0.000
174	G	255	ARG	1	0.913	0.970	14.510	-0.213	-0.213	0.000	0.000	0.000	0.000
175	G	256	THR	0	-0.097	-0.044	13.952	-0.009	-0.009	0.000	0.000	0.000	0.000
176	G	257	ASN	0	-0.025	-0.040	11.026	0.054	0.054	0.000	0.000	0.000	0.000
177	G	258	ASN	0	-0.004	-0.005	7.363	-0.125	-0.125	0.000	0.000	0.000	0.000
178	G	259	CYS	0	-0.022	-0.004	8.522	-0.021	-0.021	0.000	0.000	0.000	0.000
179	G	260	ALA	0	0.029	0.015	11.007	0.043	0.043	0.000	0.000	0.000	0.000
180	G	261	THR	0	-0.009	0.002	12.059	0.001	0.001	0.000	0.000	0.000	0.000
181	G	262	ILE	0	-0.005	-0.003	14.364	0.010	0.010	0.000	0.000	0.000	0.000
182	G	263	ILE	0	-0.033	-0.007	15.999	-0.027	-0.027	0.000	0.000	0.000	0.000
183	G	264	VAL	0	0.044	0.020	19.583	-0.002	-0.002	0.000	0.000	0.000	0.000
184	G	265	PRO	0	0.024	0.028	23.193	-0.013	-0.013	0.000	0.000	0.000	0.000
185	G	266	TYR	0	-0.026	-0.021	25.850	-0.003	-0.003	0.000	0.000	0.000	0.000
186	G	267	ILE	0	0.000	0.003	27.933	0.000	0.000	0.000	0.000	0.000	0.000
187	G	268	ASN	0	-0.005	-0.007	31.346	-0.002	-0.002	0.000	0.000	0.000	0.000
188	G	269	ALA	0	-0.002	0.011	34.963	0.001	0.001	0.000	0.000	0.000	0.000
189	G	270	LEU	0	-0.016	-0.012	37.578	-0.004	-0.004	0.000	0.000	0.000	0.000
190	G	271	PRO	0	0.031	0.022	36.168	0.004	0.004	0.000	0.000	0.000	0.000
191	G	272	PHE	0	0.039	-0.008	34.856	0.002	0.002	0.000	0.000	0.000	0.000
192	G	273	ASP	-1	-0.767	-0.857	35.719	0.048	0.048	0.000	0.000	0.000	0.000
193	G	274	SER	0	-0.017	-0.020	36.652	-0.003	-0.003	0.000	0.000	0.000	0.000
194	G	275	ALA	0	0.011	-0.014	32.405	0.003	0.003	0.000	0.000	0.000	0.000
195	G	276	LEU	0	0.007	-0.001	33.147	0.002	0.002	0.000	0.000	0.000	0.000
196	G	277	ASN	0	-0.023	-0.003	35.494	-0.001	-0.001	0.000	0.000	0.000	0.000
197	G	278	HIS	1	0.747	0.843	35.572	-0.057	-0.057	0.000	0.000	0.000	0.000
198	G	279	CYS	0	-0.026	-0.004	31.070	0.000	0.000	0.000	0.000	0.000	0.000
199	G	280	ASN	0	0.033	0.018	29.966	0.001	0.001	0.000	0.000	0.000	0.000
200	G	281	PHE	0	0.023	0.018	23.897	0.006	0.006	0.000	0.000	0.000	0.000
201	G	282	GLY	0	-0.005	0.012	27.510	-0.007	-0.007	0.000	0.000	0.000	0.000
202	G	283	LEU	0	-0.062	-0.027	19.766	0.010	0.010	0.000	0.000	0.000	0.000
203	G	284	LEU	0	0.016	0.002	23.946	-0.012	-0.012	0.000	0.000	0.000	0.000
204	G	285	VAL	0	-0.009	-0.001	19.441	0.021	0.021	0.000	0.000	0.000	0.000
205	G	286	VAL	0	0.015	0.002	22.289	-0.016	-0.016	0.000	0.000	0.000	0.000
206	G	287	PRO	0	0.004	0.006	23.238	0.017	0.017	0.000	0.000	0.000	0.000
207	G	288	ILE	0	-0.045	0.001	24.243	-0.009	-0.009	0.000	0.000	0.000	0.000
208	G	289	SER	0	-0.061	-0.028	23.765	-0.012	-0.012	0.000	0.000	0.000	0.000
209	G	290	PRO	0	0.069	0.021	23.945	0.009	0.009	0.000	0.000	0.000	0.000
210	G	291	LEU	0	-0.014	0.007	20.544	0.006	0.006	0.000	0.000	0.000	0.000
211	G	292	ASP	-1	-0.882	-0.951	23.101	0.059	0.059	0.000	0.000	0.000	0.000
212	G	293	TYR	0	-0.093	-0.061	22.303	0.004	0.004	0.000	0.000	0.000	0.000
213	G	294	ASP	-1	-0.865	-0.915	24.128	0.040	0.040	0.000	0.000	0.000	0.000
214	G	295	GLN	0	-0.040	-0.035	25.579	0.001	0.001	0.000	0.000	0.000	0.000
215	G	296	GLY	0	0.002	-0.006	26.240	-0.003	-0.003	0.000	0.000	0.000	0.000
216	G	297	ALA	0	-0.036	0.000	21.141	-0.008	-0.008	0.000	0.000	0.000	0.000
217	G	298	THR	0	-0.037	-0.034	19.084	-0.002	-0.002	0.000	0.000	0.000	0.000
218	G	299	PRO	0	0.051	0.023	21.544	0.011	0.011	0.000	0.000	0.000	0.000
219	G	300	VAL	0	0.008	0.021	21.299	0.008	0.008	0.000	0.000	0.000	0.000
220	G	301	ILE	0	-0.014	-0.013	16.279	-0.008	-0.008	0.000	0.000	0.000	0.000
221	G	302	PRO	0	-0.007	0.011	14.750	0.007	0.007	0.000	0.000	0.000	0.000
222	G	303	ILE	0	-0.001	-0.012	15.451	0.028	0.028	0.000	0.000	0.000	0.000
223	G	304	THR	0	0.037	0.004	12.636	-0.033	-0.033	0.000	0.000	0.000	0.000
224	G	305	ILE	0	-0.001	0.012	13.905	0.043	0.043	0.000	0.000	0.000	0.000
225	G	306	THR	0	-0.020	-0.011	12.683	-0.046	-0.046	0.000	0.000	0.000	0.000
226	G	307	LEU	0	0.006	-0.001	14.876	0.042	0.042	0.000	0.000	0.000	0.000
227	G	308	ALA	0	0.026	0.004	16.686	-0.029	-0.029	0.000	0.000	0.000	0.000
228	G	309	PRO	0	-0.031	-0.003	18.507	0.022	0.022	0.000	0.000	0.000	0.000
229	G	310	MET	0	-0.028	0.004	19.308	0.000	0.000	0.000	0.000	0.000	0.000
230	G	311	CYS	0	-0.042	-0.019	22.161	-0.007	-0.007	0.000	0.000	0.000	0.000
231	G	312	SER	0	0.006	0.007	25.331	0.002	0.002	0.000	0.000	0.000	0.000
232	G	313	GLU	-1	-0.781	-0.914	27.659	0.049	0.049	0.000	0.000	0.000	0.000
233	G	314	PHE	0	-0.014	0.003	28.840	0.002	0.002	0.000	0.000	0.000	0.000
234	G	315	ALA	0	0.071	0.031	33.987	-0.002	-0.002	0.000	0.000	0.000	0.000
235	G	316	GLY	0	0.014	0.023	37.787	0.001	0.001	0.000	0.000	0.000	0.000
236	G	317	LEU	0	-0.029	-0.014	40.103	-0.002	-0.002	0.000	0.000	0.000	0.000
237	G	318	ARG	1	0.993	0.997	38.946	0.006	0.006	0.000	0.000	0.000	0.000
238	G	319	GLN	0	-0.002	0.012	40.709	-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)