FMO DATABASE

FMODB ID: JQMZ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2835337.160336
FMO2-HF: Nuclear repulsion	2743765.481869
FMO2-HF: Total energy	-91571.678468
FMO2-MP2: Total energy	-91838.605793

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.
-9.429	-3.134	5.411	-5.455	-6.251	-0.023

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 : -0.017 / q_NPA : -0.013

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	0.000	3.857	-0.661	1.976	-0.019	-1.347	-1.270	0.005
4	G	85	LEU	0	0.024	0.022	6.268	-0.016	-0.016	0.000	0.000	0.000	0.000
5	G	86	THR	0	-0.011	-0.032	9.219	0.095	0.095	0.000	0.000	0.000	0.000
6	G	87	ILE	0	0.010	0.019	12.672	0.016	0.016	0.000	0.000	0.000	0.000
7	G	88	GLY	0	0.086	0.063	16.217	0.029	0.029	0.000	0.000	0.000	0.000
8	G	89	ASN	0	-0.046	-0.018	17.730	-0.031	-0.031	0.000	0.000	0.000	0.000
9	G	90	SER	0	-0.020	-0.010	15.425	0.022	0.022	0.000	0.000	0.000	0.000
10	G	91	THR	0	0.009	-0.012	9.492	-0.070	-0.070	0.000	0.000	0.000	0.000
11	G	92	ILE	0	-0.002	0.022	8.185	0.087	0.087	0.000	0.000	0.000	0.000
12	G	93	THR	0	-0.007	-0.009	2.768	-0.623	-0.244	0.389	-0.135	-0.634	0.000
13	G	94	THR	0	0.014	0.009	3.845	0.261	0.680	0.003	-0.116	-0.306	0.000
14	G	95	GLN	0	-0.019	-0.022	2.051	-4.737	-1.956	4.952	-4.441	-3.291	-0.027
15	G	96	GLU	-1	-0.912	-0.952	2.865	-2.230	-2.282	0.087	0.606	-0.642	-0.001
16	G	97	ALA	0	-0.007	0.008	4.169	-0.611	-0.480	-0.001	-0.022	-0.108	0.000
17	G	98	ALA	0	-0.003	-0.002	6.221	0.238	0.238	0.000	0.000	0.000	0.000
18	G	99	ASN	0	-0.006	-0.012	8.913	-0.264	-0.264	0.000	0.000	0.000	0.000
19	G	100	ILE	0	0.018	0.026	11.184	0.016	0.016	0.000	0.000	0.000	0.000
20	G	101	ILE	0	-0.013	0.017	14.617	-0.034	-0.034	0.000	0.000	0.000	0.000
21	G	102	VAL	0	0.013	0.002	18.376	-0.014	-0.014	0.000	0.000	0.000	0.000
22	G	103	GLY	0	0.023	-0.002	20.759	0.003	0.003	0.000	0.000	0.000	0.000
23	G	104	TYR	0	-0.011	-0.023	23.904	-0.012	-0.012	0.000	0.000	0.000	0.000
24	G	105	GLY	0	-0.013	0.009	24.345	-0.006	-0.006	0.000	0.000	0.000	0.000
25	G	106	GLU	-1	-0.959	-0.966	25.298	0.027	0.027	0.000	0.000	0.000	0.000
26	G	107	TRP	0	0.020	-0.013	16.780	0.002	0.002	0.000	0.000	0.000	0.000
27	G	108	PRO	0	-0.057	-0.033	21.639	-0.004	-0.004	0.000	0.000	0.000	0.000
28	G	109	SER	0	0.032	0.018	24.655	-0.009	-0.009	0.000	0.000	0.000	0.000
29	G	110	TYR	0	-0.003	0.001	25.922	0.001	0.001	0.000	0.000	0.000	0.000
30	G	111	CYS	0	0.006	0.015	29.939	0.000	0.000	0.000	0.000	0.000	0.000
31	G	112	SER	0	-0.113	-0.079	33.331	-0.003	-0.003	0.000	0.000	0.000	0.000
32	G	113	ASP	-1	-0.889	-0.942	34.505	-0.014	-0.014	0.000	0.000	0.000	0.000
33	G	114	SER	0	-0.057	-0.064	36.591	0.005	0.005	0.000	0.000	0.000	0.000
34	G	115	ASP	-1	-0.869	-0.909	38.446	-0.013	-0.013	0.000	0.000	0.000	0.000
35	G	116	ALA	0	-0.034	-0.003	41.106	-0.001	-0.001	0.000	0.000	0.000	0.000
36	G	117	THR	0	-0.038	-0.029	38.958	-0.005	-0.005	0.000	0.000	0.000	0.000
37	G	118	ALA	0	-0.065	-0.015	42.093	0.001	0.001	0.000	0.000	0.000	0.000
38	G	119	VAL	0	-0.037	-0.011	44.186	0.001	0.001	0.000	0.000	0.000	0.000
39	G	120	ASP	-1	-0.865	-0.929	40.832	-0.036	-0.036	0.000	0.000	0.000	0.000
40	G	121	LYS	1	0.916	0.914	36.953	0.043	0.043	0.000	0.000	0.000	0.000
41	G	122	PRO	0	0.013	0.036	35.002	-0.003	-0.003	0.000	0.000	0.000	0.000
42	G	123	THR	0	0.001	-0.002	32.807	-0.006	-0.006	0.000	0.000	0.000	0.000
43	G	124	ARG	1	0.848	0.901	30.202	0.052	0.052	0.000	0.000	0.000	0.000
44	G	125	PRO	0	-0.053	-0.004	27.647	-0.008	-0.008	0.000	0.000	0.000	0.000
45	G	126	ASP	-1	-0.792	-0.915	24.646	-0.131	-0.131	0.000	0.000	0.000	0.000
46	G	127	VAL	0	-0.042	-0.029	22.196	-0.007	-0.007	0.000	0.000	0.000	0.000
47	G	128	SER	0	-0.030	-0.020	22.174	-0.013	-0.013	0.000	0.000	0.000	0.000
48	G	129	VAL	0	-0.005	-0.003	23.755	0.004	0.004	0.000	0.000	0.000	0.000
49	G	130	ASN	0	0.056	0.053	21.399	0.025	0.025	0.000	0.000	0.000	0.000
50	G	131	ARG	1	0.843	0.927	18.110	0.123	0.123	0.000	0.000	0.000	0.000
51	G	132	PHE	0	0.033	-0.007	11.870	0.041	0.041	0.000	0.000	0.000	0.000
52	G	133	TYR	0	-0.067	-0.057	16.087	-0.018	-0.018	0.000	0.000	0.000	0.000
53	G	134	THR	0	-0.038	-0.034	13.778	0.003	0.003	0.000	0.000	0.000	0.000
54	G	135	LEU	0	0.000	0.004	16.405	-0.014	-0.014	0.000	0.000	0.000	0.000
55	G	136	ASP	-1	-0.907	-0.950	18.044	0.036	0.036	0.000	0.000	0.000	0.000
56	G	137	THR	0	-0.056	-0.028	15.358	0.007	0.007	0.000	0.000	0.000	0.000
57	G	138	LYS	1	0.834	0.931	18.533	-0.101	-0.101	0.000	0.000	0.000	0.000
58	G	139	LEU	0	-0.014	-0.013	19.302	0.023	0.023	0.000	0.000	0.000	0.000
59	G	140	TRP	0	-0.009	-0.011	17.720	-0.019	-0.019	0.000	0.000	0.000	0.000
60	G	141	GLU	-1	-0.824	-0.905	22.170	0.144	0.144	0.000	0.000	0.000	0.000
61	G	142	LYS	1	0.805	0.913	24.759	-0.182	-0.182	0.000	0.000	0.000	0.000
62	G	143	SER	0	-0.012	-0.029	27.041	-0.002	-0.002	0.000	0.000	0.000	0.000
63	G	144	SER	0	-0.034	-0.007	25.376	-0.005	-0.005	0.000	0.000	0.000	0.000
64	G	145	LYS	1	0.835	0.915	27.329	-0.115	-0.115	0.000	0.000	0.000	0.000
65	G	146	GLY	0	0.018	0.006	24.899	0.005	0.005	0.000	0.000	0.000	0.000
66	G	147	TRP	0	-0.033	-0.035	22.093	-0.001	-0.001	0.000	0.000	0.000	0.000
67	G	148	TYR	0	-0.041	-0.046	25.239	0.012	0.012	0.000	0.000	0.000	0.000
68	G	149	TRP	0	-0.002	0.009	21.524	0.003	0.003	0.000	0.000	0.000	0.000
69	G	150	LYS	1	0.841	0.924	26.097	-0.060	-0.060	0.000	0.000	0.000	0.000
70	G	151	PHE	0	0.011	0.014	21.586	-0.003	-0.003	0.000	0.000	0.000	0.000
71	G	152	PRO	0	0.027	0.005	27.295	0.001	0.001	0.000	0.000	0.000	0.000
72	G	153	ASP	-1	-0.772	-0.906	27.607	0.031	0.031	0.000	0.000	0.000	0.000
73	G	154	VAL	0	-0.037	-0.005	22.932	-0.005	-0.005	0.000	0.000	0.000	0.000
74	G	155	LEU	0	-0.019	-0.019	21.692	-0.007	-0.007	0.000	0.000	0.000	0.000
75	G	156	THR	0	-0.035	-0.025	25.888	-0.009	-0.009	0.000	0.000	0.000	0.000
76	G	157	GLU	-1	-0.891	-0.931	28.637	-0.009	-0.009	0.000	0.000	0.000	0.000
77	G	158	THR	0	-0.029	-0.027	23.377	0.003	0.003	0.000	0.000	0.000	0.000
78	G	159	GLY	0	0.021	0.023	24.695	-0.007	-0.007	0.000	0.000	0.000	0.000
79	G	160	VAL	0	0.000	-0.012	25.040	0.006	0.006	0.000	0.000	0.000	0.000
80	G	161	PHE	0	0.006	0.016	25.034	0.002	0.002	0.000	0.000	0.000	0.000
81	G	162	GLY	0	0.074	0.045	27.029	0.006	0.006	0.000	0.000	0.000	0.000
82	G	163	GLN	0	-0.006	-0.014	29.230	0.003	0.003	0.000	0.000	0.000	0.000
83	G	164	ASN	0	-0.070	-0.043	29.636	0.002	0.002	0.000	0.000	0.000	0.000
84	G	165	ALA	0	0.026	-0.003	30.389	0.003	0.003	0.000	0.000	0.000	0.000
85	G	166	GLN	0	-0.051	-0.007	32.405	0.003	0.003	0.000	0.000	0.000	0.000
86	G	167	PHE	0	-0.054	-0.017	34.904	0.002	0.002	0.000	0.000	0.000	0.000
87	G	168	HIS	0	-0.089	-0.034	34.387	-0.004	-0.004	0.000	0.000	0.000	0.000
88	G	169	TYR	0	-0.022	-0.017	37.443	0.002	0.002	0.000	0.000	0.000	0.000
89	G	170	LEU	0	-0.014	-0.005	37.593	0.004	0.004	0.000	0.000	0.000	0.000
90	G	171	TYR	0	-0.014	-0.017	28.015	-0.004	-0.004	0.000	0.000	0.000	0.000
91	G	172	ARG	1	0.877	0.950	30.164	0.017	0.017	0.000	0.000	0.000	0.000
92	G	173	SER	0	0.024	-0.015	25.798	-0.009	-0.009	0.000	0.000	0.000	0.000
93	G	174	GLY	0	0.020	0.035	24.666	0.010	0.010	0.000	0.000	0.000	0.000
94	G	175	PHE	0	-0.024	-0.029	21.078	-0.015	-0.015	0.000	0.000	0.000	0.000
95	G	176	CYS	0	0.013	0.008	15.091	0.018	0.018	0.000	0.000	0.000	0.000
96	G	177	ILE	0	-0.009	-0.004	17.106	-0.020	-0.020	0.000	0.000	0.000	0.000
97	G	178	HIS	0	-0.009	-0.009	8.776	-0.011	-0.011	0.000	0.000	0.000	0.000
98	G	179	VAL	0	0.021	0.012	13.751	-0.047	-0.047	0.000	0.000	0.000	0.000
99	G	180	GLN	0	-0.020	-0.012	6.367	-0.108	-0.108	0.000	0.000	0.000	0.000
100	G	181	CYS	0	-0.013	0.005	11.797	-0.097	-0.097	0.000	0.000	0.000	0.000
101	G	182	ASN	0	-0.031	-0.031	9.425	0.066	0.066	0.000	0.000	0.000	0.000
102	G	183	ALA	0	0.039	0.022	11.911	-0.084	-0.084	0.000	0.000	0.000	0.000
103	G	184	SER	0	-0.008	-0.018	12.207	0.081	0.081	0.000	0.000	0.000	0.000
104	G	185	LYS	1	0.940	0.947	10.887	-0.876	-0.876	0.000	0.000	0.000	0.000
105	G	186	PHE	0	0.002	0.005	15.200	-0.013	-0.013	0.000	0.000	0.000	0.000
106	G	187	HIS	0	0.006	0.029	16.846	-0.002	-0.002	0.000	0.000	0.000	0.000
107	G	188	GLN	0	-0.036	-0.017	17.859	0.046	0.046	0.000	0.000	0.000	0.000
108	G	189	GLY	0	0.079	0.032	19.560	-0.030	-0.030	0.000	0.000	0.000	0.000
109	G	190	ALA	0	-0.077	-0.044	18.821	0.050	0.050	0.000	0.000	0.000	0.000
110	G	191	LEU	0	0.038	0.029	17.163	-0.039	-0.039	0.000	0.000	0.000	0.000
111	G	192	LEU	0	-0.009	0.007	19.260	0.036	0.036	0.000	0.000	0.000	0.000
112	G	193	VAL	0	-0.006	-0.006	16.935	-0.020	-0.020	0.000	0.000	0.000	0.000
113	G	194	ALA	0	0.042	0.001	20.176	0.010	0.010	0.000	0.000	0.000	0.000
114	G	195	VAL	0	-0.007	-0.002	22.178	-0.010	-0.010	0.000	0.000	0.000	0.000
115	G	196	LEU	0	0.032	0.012	24.876	0.000	0.000	0.000	0.000	0.000	0.000
116	G	197	PRO	0	0.004	-0.023	28.447	-0.007	-0.007	0.000	0.000	0.000	0.000
117	G	198	GLU	-1	-0.797	-0.886	30.773	0.043	0.043	0.000	0.000	0.000	0.000
118	G	199	TYR	0	-0.037	-0.020	29.251	0.003	0.003	0.000	0.000	0.000	0.000
119	G	200	VAL	0	0.003	-0.002	32.969	-0.003	-0.003	0.000	0.000	0.000	0.000
120	G	201	ILE	0	-0.046	-0.026	32.708	0.005	0.005	0.000	0.000	0.000	0.000
121	G	202	GLY	0	0.007	-0.004	36.831	-0.005	-0.005	0.000	0.000	0.000	0.000
122	G	203	THR	0	-0.039	-0.004	39.669	0.004	0.004	0.000	0.000	0.000	0.000
123	G	204	VAL	0	-0.022	-0.019	40.823	-0.002	-0.002	0.000	0.000	0.000	0.000
124	G	205	ALA	0	0.032	0.025	44.023	0.000	0.000	0.000	0.000	0.000	0.000
125	G	206	GLY	0	0.007	-0.008	47.123	-0.002	-0.002	0.000	0.000	0.000	0.000
126	G	207	GLY	0	-0.049	0.000	47.302	0.003	0.003	0.000	0.000	0.000	0.000
127	G	208	THR	0	-0.075	-0.047	48.764	-0.001	-0.001	0.000	0.000	0.000	0.000
128	G	209	GLY	0	0.071	0.049	50.265	0.000	0.000	0.000	0.000	0.000	0.000
129	G	210	THR	0	-0.088	-0.056	51.897	0.000	0.000	0.000	0.000	0.000	0.000
130	G	211	GLU	-1	-0.887	-0.953	52.600	0.032	0.032	0.000	0.000	0.000	0.000
131	G	212	ASP	-1	-0.875	-0.926	47.378	0.039	0.039	0.000	0.000	0.000	0.000
132	G	213	SER	0	-0.034	-0.023	44.897	-0.002	-0.002	0.000	0.000	0.000	0.000
133	G	214	HIS	0	-0.022	-0.020	43.830	0.003	0.003	0.000	0.000	0.000	0.000
134	G	215	PRO	0	-0.015	-0.003	38.537	-0.001	-0.001	0.000	0.000	0.000	0.000
135	G	216	PRO	0	0.004	0.005	38.578	-0.003	-0.003	0.000	0.000	0.000	0.000
136	G	217	TYR	0	0.063	0.013	36.949	0.003	0.003	0.000	0.000	0.000	0.000
137	G	218	LYS	1	0.935	0.967	34.547	-0.029	-0.029	0.000	0.000	0.000	0.000
138	G	219	GLN	0	0.032	0.041	33.481	-0.001	-0.001	0.000	0.000	0.000	0.000
139	G	220	THR	0	-0.001	0.007	33.769	0.006	0.006	0.000	0.000	0.000	0.000
140	G	221	GLN	0	-0.051	-0.043	32.242	0.003	0.003	0.000	0.000	0.000	0.000
141	G	222	PRO	0	-0.031	-0.002	28.666	-0.004	-0.004	0.000	0.000	0.000	0.000
142	G	223	GLY	0	0.023	0.029	28.944	-0.002	-0.002	0.000	0.000	0.000	0.000
143	G	224	ALA	0	0.003	-0.017	24.123	0.008	0.008	0.000	0.000	0.000	0.000
144	G	225	ASP	-1	-0.884	-0.931	23.892	0.072	0.072	0.000	0.000	0.000	0.000
145	G	226	GLY	0	0.021	0.018	24.693	0.014	0.014	0.000	0.000	0.000	0.000
146	G	227	PHE	0	-0.006	-0.016	26.570	-0.007	-0.007	0.000	0.000	0.000	0.000
147	G	228	GLU	-1	-0.789	-0.897	27.962	0.138	0.138	0.000	0.000	0.000	0.000
148	G	229	LEU	0	-0.057	-0.020	28.238	-0.007	-0.007	0.000	0.000	0.000	0.000
149	G	230	GLN	0	-0.029	-0.028	31.273	0.000	0.000	0.000	0.000	0.000	0.000
150	G	231	HIS	0	-0.023	-0.023	34.459	0.004	0.004	0.000	0.000	0.000	0.000
151	G	232	PRO	0	0.039	0.013	29.651	-0.001	-0.001	0.000	0.000	0.000	0.000
152	G	233	TYR	0	-0.015	-0.012	31.603	0.005	0.005	0.000	0.000	0.000	0.000
153	G	234	VAL	0	-0.007	-0.001	33.480	0.000	0.000	0.000	0.000	0.000	0.000
154	G	235	LEU	0	0.054	0.019	29.144	-0.005	-0.005	0.000	0.000	0.000	0.000
155	G	236	ASP	-1	-0.786	-0.865	32.576	0.088	0.088	0.000	0.000	0.000	0.000
156	G	237	ALA	0	0.036	0.009	35.110	-0.007	-0.007	0.000	0.000	0.000	0.000
157	G	238	GLY	0	-0.019	0.007	36.879	-0.003	-0.003	0.000	0.000	0.000	0.000
158	G	239	ILE	0	-0.013	-0.010	33.519	-0.001	-0.001	0.000	0.000	0.000	0.000
159	G	240	PRO	0	0.001	0.010	34.402	0.005	0.005	0.000	0.000	0.000	0.000
160	G	241	ILE	0	0.057	0.022	27.314	0.005	0.005	0.000	0.000	0.000	0.000
161	G	242	SER	0	-0.051	-0.028	29.419	0.009	0.009	0.000	0.000	0.000	0.000
162	G	243	GLN	0	-0.018	-0.015	30.755	0.002	0.002	0.000	0.000	0.000	0.000
163	G	244	LEU	0	0.045	0.027	26.189	-0.004	-0.004	0.000	0.000	0.000	0.000
164	G	245	THR	0	-0.034	-0.026	25.156	-0.002	-0.002	0.000	0.000	0.000	0.000
165	G	246	VAL	0	-0.024	-0.004	26.991	0.004	0.004	0.000	0.000	0.000	0.000
166	G	247	CYS	0	-0.037	0.001	26.695	-0.012	-0.012	0.000	0.000	0.000	0.000
167	G	248	PRO	0	-0.001	0.001	23.181	0.017	0.017	0.000	0.000	0.000	0.000
168	G	249	HIS	0	-0.029	-0.008	21.512	0.015	0.015	0.000	0.000	0.000	0.000
169	G	250	GLN	0	-0.010	-0.017	14.761	0.028	0.028	0.000	0.000	0.000	0.000
170	G	251	TRP	0	0.034	0.011	17.456	-0.024	-0.024	0.000	0.000	0.000	0.000
171	G	252	ILE	0	0.011	0.025	13.168	0.069	0.069	0.000	0.000	0.000	0.000
172	G	253	ASN	0	0.026	0.018	15.128	-0.060	-0.060	0.000	0.000	0.000	0.000
173	G	254	LEU	0	0.062	0.030	14.031	0.092	0.092	0.000	0.000	0.000	0.000
174	G	255	ARG	1	0.901	0.964	13.999	-0.389	-0.389	0.000	0.000	0.000	0.000
175	G	256	THR	0	-0.088	-0.052	13.556	-0.004	-0.004	0.000	0.000	0.000	0.000
176	G	257	ASN	0	-0.044	-0.054	10.264	0.130	0.130	0.000	0.000	0.000	0.000
177	G	258	ASN	0	0.020	0.016	6.101	-0.327	-0.327	0.000	0.000	0.000	0.000
178	G	259	CYS	0	0.006	0.000	8.421	-0.031	-0.031	0.000	0.000	0.000	0.000
179	G	260	ALA	0	0.014	0.022	10.652	0.074	0.074	0.000	0.000	0.000	0.000
180	G	261	THR	0	-0.029	-0.023	11.667	-0.011	-0.011	0.000	0.000	0.000	0.000
181	G	262	ILE	0	-0.005	0.001	14.158	0.004	0.004	0.000	0.000	0.000	0.000
182	G	263	ILE	0	-0.019	-0.007	15.587	-0.032	-0.032	0.000	0.000	0.000	0.000
183	G	264	VAL	0	0.010	0.000	19.246	0.013	0.013	0.000	0.000	0.000	0.000
184	G	265	PRO	0	0.039	0.033	22.939	-0.018	-0.018	0.000	0.000	0.000	0.000
185	G	266	TYR	0	-0.029	-0.037	25.768	0.003	0.003	0.000	0.000	0.000	0.000
186	G	267	ILE	0	-0.010	0.004	27.596	-0.001	-0.001	0.000	0.000	0.000	0.000
187	G	268	ASN	0	-0.007	-0.033	30.881	0.005	0.005	0.000	0.000	0.000	0.000
188	G	269	ALA	0	-0.016	0.001	34.434	-0.001	-0.001	0.000	0.000	0.000	0.000
189	G	270	LEU	0	-0.014	0.003	37.168	-0.003	-0.003	0.000	0.000	0.000	0.000
190	G	271	PRO	0	0.026	0.023	35.812	0.002	0.002	0.000	0.000	0.000	0.000
191	G	272	PHE	0	0.011	-0.011	34.820	-0.004	-0.004	0.000	0.000	0.000	0.000
192	G	273	ASP	-1	-0.758	-0.865	35.537	0.018	0.018	0.000	0.000	0.000	0.000
193	G	274	SER	0	0.007	-0.004	36.237	-0.004	-0.004	0.000	0.000	0.000	0.000
194	G	275	ALA	0	0.013	-0.013	32.166	0.004	0.004	0.000	0.000	0.000	0.000
195	G	276	LEU	0	0.026	0.006	33.313	0.004	0.004	0.000	0.000	0.000	0.000
196	G	277	ASN	0	-0.033	-0.010	35.348	0.001	0.001	0.000	0.000	0.000	0.000
197	G	278	HIS	1	0.791	0.873	35.440	-0.024	-0.024	0.000	0.000	0.000	0.000
198	G	279	CYS	0	-0.026	-0.001	31.644	-0.002	-0.002	0.000	0.000	0.000	0.000
199	G	280	ASN	0	0.046	0.031	30.732	0.000	0.000	0.000	0.000	0.000	0.000
200	G	281	PHE	0	-0.004	0.010	24.023	0.005	0.005	0.000	0.000	0.000	0.000
201	G	282	GLY	0	0.001	0.006	27.283	-0.007	-0.007	0.000	0.000	0.000	0.000
202	G	283	LEU	0	-0.059	-0.007	19.849	0.007	0.007	0.000	0.000	0.000	0.000
203	G	284	LEU	0	0.011	0.002	23.840	-0.007	-0.007	0.000	0.000	0.000	0.000
204	G	285	VAL	0	-0.006	-0.005	19.276	0.023	0.023	0.000	0.000	0.000	0.000
205	G	286	VAL	0	0.022	0.007	22.048	-0.013	-0.013	0.000	0.000	0.000	0.000
206	G	287	PRO	0	-0.011	0.004	22.975	0.022	0.022	0.000	0.000	0.000	0.000
207	G	288	ILE	0	-0.036	-0.004	23.464	-0.018	-0.018	0.000	0.000	0.000	0.000
208	G	289	SER	0	-0.031	-0.014	22.910	-0.014	-0.014	0.000	0.000	0.000	0.000
209	G	290	PRO	0	0.019	-0.006	23.104	0.021	0.021	0.000	0.000	0.000	0.000
210	G	291	LEU	0	-0.018	0.016	19.530	0.020	0.020	0.000	0.000	0.000	0.000
211	G	292	ASP	-1	-0.823	-0.918	22.261	0.177	0.177	0.000	0.000	0.000	0.000
212	G	293	TYR	0	-0.072	-0.079	21.510	0.030	0.030	0.000	0.000	0.000	0.000
213	G	294	ASP	-1	-0.891	-0.929	23.238	0.185	0.185	0.000	0.000	0.000	0.000
214	G	295	GLN	0	-0.026	-0.029	24.779	0.012	0.012	0.000	0.000	0.000	0.000
215	G	296	GLY	0	0.003	-0.004	25.479	-0.012	-0.012	0.000	0.000	0.000	0.000
216	G	297	ALA	0	-0.027	0.006	20.277	0.001	0.001	0.000	0.000	0.000	0.000
217	G	298	THR	0	-0.014	-0.023	18.212	-0.013	-0.013	0.000	0.000	0.000	0.000
218	G	299	PRO	0	0.039	0.029	21.095	0.017	0.017	0.000	0.000	0.000	0.000
219	G	300	VAL	0	0.028	0.039	21.373	-0.002	-0.002	0.000	0.000	0.000	0.000
220	G	301	ILE	0	-0.034	-0.016	15.839	0.016	0.016	0.000	0.000	0.000	0.000
221	G	302	PRO	0	0.008	0.011	14.559	-0.019	-0.019	0.000	0.000	0.000	0.000
222	G	303	ILE	0	0.005	-0.003	15.813	0.061	0.061	0.000	0.000	0.000	0.000
223	G	304	THR	0	0.026	0.013	11.977	-0.068	-0.068	0.000	0.000	0.000	0.000
224	G	305	ILE	0	-0.003	0.007	14.305	0.049	0.049	0.000	0.000	0.000	0.000
225	G	306	THR	0	0.003	0.010	12.045	-0.039	-0.039	0.000	0.000	0.000	0.000
226	G	307	LEU	0	0.007	0.009	14.781	0.026	0.026	0.000	0.000	0.000	0.000
227	G	308	ALA	0	0.043	0.018	16.819	-0.031	-0.031	0.000	0.000	0.000	0.000
228	G	309	PRO	0	-0.016	0.006	18.674	0.015	0.015	0.000	0.000	0.000	0.000
229	G	310	MET	0	-0.038	-0.007	18.549	-0.027	-0.027	0.000	0.000	0.000	0.000
230	G	311	CYS	0	-0.072	-0.031	22.019	-0.012	-0.012	0.000	0.000	0.000	0.000
231	G	312	SER	0	-0.005	-0.007	25.341	0.015	0.015	0.000	0.000	0.000	0.000
232	G	313	GLU	-1	-0.737	-0.852	27.691	-0.043	-0.043	0.000	0.000	0.000	0.000
233	G	314	PHE	0	-0.016	-0.006	28.945	0.006	0.006	0.000	0.000	0.000	0.000
234	G	315	ALA	0	0.056	0.026	34.319	-0.004	-0.004	0.000	0.000	0.000	0.000
235	G	316	GLY	0	0.009	-0.002	38.159	0.004	0.004	0.000	0.000	0.000	0.000
236	G	317	LEU	0	-0.012	0.012	40.394	-0.002	-0.002	0.000	0.000	0.000	0.000
237	G	318	ARG	1	0.967	0.974	39.099	0.039	0.039	0.000	0.000	0.000	0.000
238	G	319	GLN	0	0.011	0.022	40.625	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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