FMO DATABASE

FMODB ID: MVQ7Z

Calculation Name: 3RFY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RFY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SSA5

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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5133515.266751
FMO2-HF: Nuclear repulsion	4995379.900419
FMO2-HF: Total energy	-138135.366332
FMO2-MP2: Total energy	-138538.498947

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:78:GLY)

Summations of interaction energy for fragment #1(A:78: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.
-14.179	-9.519	1.058	-2.723	-2.992	-0.004

Interaction energy analysis for fragmet #1(A:78:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.021

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	80	ILE	0	-0.034	-0.044	3.261	0.152	1.516	-0.005	-0.812	-0.547	0.002
4	A	81	LEU	0	-0.020	-0.010	6.590	0.560	0.560	0.000	0.000	0.000	0.000
5	A	82	LEU	0	0.019	0.058	10.086	0.079	0.079	0.000	0.000	0.000	0.000
6	A	83	VAL	0	-0.006	-0.006	13.711	0.051	0.051	0.000	0.000	0.000	0.000
7	A	84	ALA	0	0.052	0.007	15.861	0.018	0.018	0.000	0.000	0.000	0.000
8	A	85	ASN	0	0.025	0.030	19.641	0.010	0.010	0.000	0.000	0.000	0.000
9	A	86	PRO	0	0.071	0.023	22.611	0.000	0.000	0.000	0.000	0.000	0.000
10	A	87	VAL	0	-0.038	0.009	25.671	0.014	0.014	0.000	0.000	0.000	0.000
11	A	88	ILE	0	-0.080	-0.061	25.156	0.010	0.010	0.000	0.000	0.000	0.000
12	A	89	PRO	0	-0.055	-0.035	24.685	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	90	ASP	-1	-0.837	-0.909	24.667	-0.177	-0.177	0.000	0.000	0.000	0.000
14	A	91	VAL	0	-0.028	-0.001	20.469	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	92	SER	0	-0.093	-0.042	18.322	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	93	VAL	0	0.007	-0.018	14.302	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	94	LEU	0	0.030	0.025	9.695	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	95	ILE	0	0.009	0.003	8.608	0.115	0.115	0.000	0.000	0.000	0.000
19	A	96	SER	0	0.043	0.023	5.083	-0.353	-0.353	0.000	0.000	0.000	0.000
20	A	97	GLY	0	0.002	0.004	3.313	0.595	0.914	0.029	-0.108	-0.240	0.000
21	A	98	PRO	0	0.001	-0.010	2.563	-2.934	-1.058	0.981	-1.408	-1.448	-0.003
22	A	99	PRO	0	0.009	0.009	3.299	-1.667	-1.307	0.022	-0.003	-0.379	-0.001
23	A	100	ILE	0	-0.034	0.036	3.935	-0.528	-0.357	0.001	-0.049	-0.122	0.000
24	A	101	LYS	1	0.992	0.990	3.510	-1.129	-0.631	0.031	-0.314	-0.214	-0.002
25	A	102	ASP	-1	-0.879	-0.941	5.744	-1.993	-1.993	0.000	0.000	0.000	0.000
26	A	103	PRO	0	0.091	0.049	6.059	0.557	0.557	0.000	0.000	0.000	0.000
27	A	104	GLU	-1	-0.835	-0.928	9.003	-0.581	-0.581	0.000	0.000	0.000	0.000
28	A	105	ALA	0	-0.054	-0.041	10.386	0.177	0.177	0.000	0.000	0.000	0.000
29	A	106	LEU	0	-0.052	-0.025	8.598	0.184	0.184	0.000	0.000	0.000	0.000
30	A	107	LEU	0	0.024	0.022	12.467	0.126	0.126	0.000	0.000	0.000	0.000
31	A	108	ARG	1	0.944	0.990	12.904	0.556	0.556	0.000	0.000	0.000	0.000
32	A	109	TYR	0	-0.119	-0.074	14.375	0.073	0.073	0.000	0.000	0.000	0.000
33	A	110	ALA	0	-0.003	0.017	16.586	0.041	0.041	0.000	0.000	0.000	0.000
34	A	111	LEU	0	-0.034	0.010	18.425	0.015	0.015	0.000	0.000	0.000	0.000
35	A	112	PRO	0	0.000	0.002	21.257	0.021	0.021	0.000	0.000	0.000	0.000
36	A	113	ILE	0	0.002	0.009	23.617	0.018	0.018	0.000	0.000	0.000	0.000
37	A	114	ASP	-1	-0.971	-0.972	25.666	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	115	ASN	0	0.010	-0.017	26.632	0.014	0.014	0.000	0.000	0.000	0.000
39	A	116	LYS	1	1.026	0.987	26.114	0.048	0.048	0.000	0.000	0.000	0.000
40	A	117	ALA	0	0.026	0.026	26.196	0.003	0.003	0.000	0.000	0.000	0.000
41	A	118	ILE	0	0.008	-0.011	22.956	0.007	0.007	0.000	0.000	0.000	0.000
42	A	119	ARG	1	0.898	0.955	19.662	0.207	0.207	0.000	0.000	0.000	0.000
43	A	120	GLU	-1	-0.940	-0.967	21.578	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	121	VAL	0	-0.080	-0.031	22.404	0.013	0.013	0.000	0.000	0.000	0.000
45	A	122	GLN	0	-0.033	-0.029	15.940	0.016	0.016	0.000	0.000	0.000	0.000
46	A	123	LYS	1	0.966	0.997	16.658	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	124	PRO	0	-0.006	-0.004	17.600	0.021	0.021	0.000	0.000	0.000	0.000
48	A	125	LEU	0	0.047	0.035	17.910	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	126	GLU	-1	-0.805	-0.912	13.505	-0.244	-0.244	0.000	0.000	0.000	0.000
50	A	127	ASP	-1	-0.818	-0.901	13.385	0.127	0.127	0.000	0.000	0.000	0.000
51	A	128	ILE	0	-0.062	-0.025	15.241	0.058	0.058	0.000	0.000	0.000	0.000
52	A	129	THR	0	-0.025	-0.018	10.344	0.075	0.075	0.000	0.000	0.000	0.000
53	A	130	ASP	-1	-0.847	-0.923	12.362	0.509	0.509	0.000	0.000	0.000	0.000
54	A	131	SER	0	-0.064	-0.029	13.913	0.021	0.021	0.000	0.000	0.000	0.000
55	A	132	LEU	0	-0.024	-0.010	13.212	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	133	LYS	1	0.918	0.973	10.091	-1.060	-1.060	0.000	0.000	0.000	0.000
57	A	134	ILE	0	-0.003	0.011	14.517	0.007	0.007	0.000	0.000	0.000	0.000
58	A	135	ALA	0	0.029	0.025	18.264	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	136	GLY	0	0.021	-0.006	20.202	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	137	VAL	0	0.025	-0.006	22.251	0.010	0.010	0.000	0.000	0.000	0.000
61	A	138	LYS	1	0.998	1.014	23.332	-0.172	-0.172	0.000	0.000	0.000	0.000
62	A	139	ALA	0	-0.035	-0.013	18.610	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	140	LEU	0	0.070	0.011	20.522	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	141	ASP	-1	-0.898	-0.912	22.393	0.070	0.070	0.000	0.000	0.000	0.000
65	A	142	SER	0	-0.105	-0.073	19.647	0.005	0.005	0.000	0.000	0.000	0.000
66	A	143	VAL	0	0.023	0.006	18.768	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	144	GLU	-1	-0.841	-0.893	20.623	0.012	0.012	0.000	0.000	0.000	0.000
68	A	145	ARG	1	0.912	0.943	23.629	-0.101	-0.101	0.000	0.000	0.000	0.000
69	A	146	ASN	0	0.026	0.005	19.297	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	147	VAL	0	0.035	0.022	21.408	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	148	ARG	1	0.837	0.905	23.323	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	149	GLN	0	-0.009	0.002	24.216	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	150	ALA	0	0.058	0.050	22.281	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	151	SER	0	-0.005	-0.022	24.364	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	152	ARG	1	0.917	0.938	27.167	0.004	0.004	0.000	0.000	0.000	0.000
76	A	153	THR	0	0.001	0.001	26.646	0.002	0.002	0.000	0.000	0.000	0.000
77	A	154	LEU	0	0.020	0.017	26.475	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	155	GLN	0	-0.043	0.004	28.692	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	156	GLN	0	-0.045	-0.029	30.967	0.008	0.008	0.000	0.000	0.000	0.000
80	A	157	GLY	0	0.064	0.019	31.385	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	158	LYS	1	0.908	0.956	32.391	0.058	0.058	0.000	0.000	0.000	0.000
82	A	159	SER	0	-0.011	-0.010	32.427	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	160	ILE	0	0.026	0.028	27.982	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	161	ILE	0	-0.006	-0.001	30.462	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	162	VAL	0	-0.114	-0.065	32.907	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	163	ALA	0	-0.050	-0.042	32.996	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	164	GLY	0	0.025	0.002	30.994	0.001	0.001	0.000	0.000	0.000	0.000
88	A	165	PHE	0	-0.002	0.034	27.607	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	166	ALA	0	0.019	0.044	31.469	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	167	GLU	-1	-0.956	-0.998	33.370	-0.150	-0.150	0.000	0.000	0.000	0.000
91	A	168	SER	0	-0.039	-0.011	34.266	0.002	0.002	0.000	0.000	0.000	0.000
92	A	169	LYS	1	0.889	0.966	26.404	0.227	0.227	0.000	0.000	0.000	0.000
93	A	170	LYS	1	0.950	0.983	31.118	0.103	0.103	0.000	0.000	0.000	0.000
94	A	171	ASP	-1	-0.966	-0.967	33.431	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	172	HIS	1	0.856	0.891	25.268	0.229	0.229	0.000	0.000	0.000	0.000
96	A	173	GLY	0	0.100	0.035	28.175	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	174	ASN	0	0.001	-0.038	28.728	0.001	0.001	0.000	0.000	0.000	0.000
98	A	175	GLU	-1	-0.946	-0.954	28.919	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	176	MET	0	-0.076	-0.034	22.767	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	177	ILE	0	0.009	-0.002	25.947	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	178	GLU	-1	-0.930	-0.960	27.963	-0.104	-0.104	0.000	0.000	0.000	0.000
102	A	179	LYS	1	0.905	0.947	25.468	0.217	0.217	0.000	0.000	0.000	0.000
103	A	180	LEU	0	0.005	0.013	21.970	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	181	GLU	-1	-0.895	-0.953	24.760	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	182	ALA	0	-0.027	-0.013	27.603	0.012	0.012	0.000	0.000	0.000	0.000
106	A	183	GLY	0	0.064	0.036	23.459	0.006	0.006	0.000	0.000	0.000	0.000
107	A	184	MET	0	-0.066	-0.026	23.158	0.014	0.014	0.000	0.000	0.000	0.000
108	A	185	GLN	0	-0.026	-0.014	24.658	0.022	0.022	0.000	0.000	0.000	0.000
109	A	186	ASP	-1	-0.936	-0.979	24.280	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	187	MET	0	-0.067	-0.019	18.505	0.019	0.019	0.000	0.000	0.000	0.000
111	A	188	LEU	0	-0.024	-0.002	23.139	0.019	0.019	0.000	0.000	0.000	0.000
112	A	189	LYS	1	0.931	0.992	26.274	0.069	0.069	0.000	0.000	0.000	0.000
113	A	190	ILE	0	0.037	-0.067	21.912	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	191	VAL	0	0.000	0.043	25.979	0.011	0.011	0.000	0.000	0.000	0.000
115	A	192	GLU	-1	-1.037	-0.979	26.535	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	193	ASP	-1	-0.845	-0.936	26.093	0.069	0.069	0.000	0.000	0.000	0.000
117	A	194	ARG	1	0.844	0.916	21.454	-0.123	-0.123	0.000	0.000	0.000	0.000
118	A	195	LYS	1	0.941	0.975	22.877	0.003	0.003	0.000	0.000	0.000	0.000
119	A	196	ARG	1	0.869	0.912	16.356	-0.270	-0.270	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.893	-0.938	17.016	0.119	0.119	0.000	0.000	0.000	0.000
121	A	198	ALA	0	-0.064	-0.042	17.321	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	199	VAL	0	0.035	0.016	18.923	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	200	ALA	0	0.121	0.038	16.234	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	201	PRO	0	-0.006	0.008	12.445	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	202	LYS	1	0.873	0.966	14.734	0.104	0.104	0.000	0.000	0.000	0.000
126	A	203	GLN	0	-0.111	-0.087	12.311	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	204	LYS	1	0.982	0.980	8.708	0.639	0.639	0.000	0.000	0.000	0.000
128	A	205	GLU	-1	-0.818	-0.855	14.216	-0.240	-0.240	0.000	0.000	0.000	0.000
129	A	206	ILE	0	0.041	0.008	17.695	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	207	LEU	0	0.018	0.019	13.721	0.015	0.015	0.000	0.000	0.000	0.000
131	A	208	LYS	1	0.845	0.945	13.058	0.753	0.753	0.000	0.000	0.000	0.000
132	A	209	TYR	0	-0.079	-0.097	17.801	0.002	0.002	0.000	0.000	0.000	0.000
133	A	210	VAL	0	0.018	0.017	18.878	0.016	0.016	0.000	0.000	0.000	0.000
134	A	211	GLY	0	0.011	0.000	18.500	0.008	0.008	0.000	0.000	0.000	0.000
135	A	212	GLY	0	0.031	0.000	19.295	0.011	0.011	0.000	0.000	0.000	0.000
136	A	213	ILE	0	-0.056	-0.025	22.409	0.020	0.020	0.000	0.000	0.000	0.000
137	A	214	GLU	-1	-0.836	-0.961	19.976	-0.233	-0.233	0.000	0.000	0.000	0.000
138	A	215	GLU	-1	-0.957	-0.982	19.704	-0.403	-0.403	0.000	0.000	0.000	0.000
139	A	216	ASP	-1	-0.832	-0.906	23.732	-0.208	-0.208	0.000	0.000	0.000	0.000
140	A	217	MET	0	-0.131	-0.046	25.957	0.024	0.024	0.000	0.000	0.000	0.000
141	A	218	VAL	0	-0.007	-0.007	27.619	0.005	0.005	0.000	0.000	0.000	0.000
142	A	219	ASP	-1	-0.742	-0.846	27.109	-0.226	-0.226	0.000	0.000	0.000	0.000
143	A	220	GLY	0	-0.022	-0.030	29.332	0.008	0.008	0.000	0.000	0.000	0.000
144	A	221	PHE	0	-0.074	-0.067	27.571	0.002	0.002	0.000	0.000	0.000	0.000
145	A	222	PRO	0	-0.089	-0.046	28.544	0.008	0.008	0.000	0.000	0.000	0.000
146	A	223	TYR	0	0.093	0.082	27.729	0.007	0.007	0.000	0.000	0.000	0.000
147	A	224	GLU	-1	-0.908	-0.963	29.387	-0.097	-0.097	0.000	0.000	0.000	0.000
148	A	225	VAL	0	-0.090	-0.066	31.253	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	226	PRO	0	-0.043	-0.029	29.936	0.005	0.005	0.000	0.000	0.000	0.000
150	A	227	GLU	-1	-0.893	-0.937	32.058	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	228	GLU	-1	-0.944	-0.962	33.749	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	229	TYR	0	0.015	-0.013	29.124	0.001	0.001	0.000	0.000	0.000	0.000
153	A	230	ARG	1	0.888	0.946	33.030	0.089	0.089	0.000	0.000	0.000	0.000
154	A	231	ASN	0	-0.063	-0.053	34.802	0.001	0.001	0.000	0.000	0.000	0.000
155	A	232	MET	0	0.009	0.049	31.285	0.001	0.001	0.000	0.000	0.000	0.000
156	A	233	PRO	0	0.057	0.030	28.987	0.001	0.001	0.000	0.000	0.000	0.000
157	A	234	LEU	0	-0.071	-0.030	28.268	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	235	LEU	0	0.027	0.026	22.417	0.005	0.005	0.000	0.000	0.000	0.000
159	A	236	LYS	1	0.897	0.955	25.909	0.160	0.160	0.000	0.000	0.000	0.000
160	A	237	GLY	0	0.057	0.010	25.535	0.015	0.015	0.000	0.000	0.000	0.000
161	A	238	ARG	1	0.845	0.943	17.974	0.427	0.427	0.000	0.000	0.000	0.000
162	A	239	ALA	0	0.011	0.013	20.877	0.037	0.037	0.000	0.000	0.000	0.000
163	A	240	SER	0	-0.020	-0.008	19.149	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	241	VAL	0	0.022	0.020	17.796	0.070	0.070	0.000	0.000	0.000	0.000
165	A	242	ASP	-1	-0.811	-0.872	17.531	-0.669	-0.669	0.000	0.000	0.000	0.000
166	A	243	MET	0	-0.024	-0.023	13.067	0.093	0.093	0.000	0.000	0.000	0.000
167	A	244	LYS	1	0.889	0.962	16.329	0.288	0.288	0.000	0.000	0.000	0.000
168	A	245	VAL	0	0.003	-0.010	14.920	0.043	0.043	0.000	0.000	0.000	0.000
169	A	246	LYS	1	0.955	0.979	17.712	0.205	0.205	0.000	0.000	0.000	0.000
170	A	247	ILE	0	-0.020	-0.016	13.768	0.013	0.013	0.000	0.000	0.000	0.000
171	A	248	LYS	1	0.888	0.944	18.146	0.196	0.196	0.000	0.000	0.000	0.000
172	A	249	ASP	-1	-0.980	-0.999	19.696	-0.089	-0.089	0.000	0.000	0.000	0.000
173	A	250	ASN	0	0.030	0.009	15.614	0.036	0.036	0.000	0.000	0.000	0.000
174	A	251	PRO	0	-0.061	0.003	19.884	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	252	ASN	0	-0.050	-0.043	17.401	0.008	0.008	0.000	0.000	0.000	0.000
176	A	253	ILE	0	0.050	0.018	14.098	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	254	GLU	-1	-0.943	-0.965	18.064	-0.185	-0.185	0.000	0.000	0.000	0.000
178	A	255	ASP	-1	-0.947	-1.001	17.920	-0.333	-0.333	0.000	0.000	0.000	0.000
179	A	256	CYS	0	-0.007	0.038	13.066	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	257	VAL	0	0.012	0.011	15.685	0.038	0.038	0.000	0.000	0.000	0.000
181	A	258	PHE	0	0.019	0.008	9.635	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	259	ARG	1	0.884	0.942	13.158	0.794	0.794	0.000	0.000	0.000	0.000
183	A	260	ILE	0	0.005	-0.004	12.495	-0.212	-0.212	0.000	0.000	0.000	0.000
184	A	261	VAL	0	-0.021	0.001	14.427	0.148	0.148	0.000	0.000	0.000	0.000
185	A	262	LEU	0	-0.019	-0.031	15.769	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	263	ASP	-1	-0.741	-0.889	17.807	-0.347	-0.347	0.000	0.000	0.000	0.000
187	A	264	GLY	0	0.027	0.006	19.430	0.023	0.023	0.000	0.000	0.000	0.000
188	A	265	TYR	0	-0.102	-0.043	22.123	0.026	0.026	0.000	0.000	0.000	0.000
189	A	266	ASN	0	-0.072	-0.063	19.583	0.062	0.062	0.000	0.000	0.000	0.000
190	A	267	ALA	0	-0.019	-0.008	20.074	0.025	0.025	0.000	0.000	0.000	0.000
191	A	268	PRO	0	0.018	0.018	21.985	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	269	VAL	0	0.028	-0.002	25.338	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	270	THR	0	0.023	0.008	20.950	0.008	0.008	0.000	0.000	0.000	0.000
194	A	271	ALA	0	0.042	0.024	21.093	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	272	GLY	0	-0.017	-0.009	22.219	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	273	ASN	0	-0.032	-0.019	24.724	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	274	PHE	0	0.056	0.027	18.390	0.001	0.001	0.000	0.000	0.000	0.000
198	A	275	VAL	0	0.052	0.011	22.636	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	276	ASP	-1	-0.802	-0.904	24.274	-0.188	-0.188	0.000	0.000	0.000	0.000
200	A	277	LEU	0	-0.023	-0.026	24.450	0.012	0.012	0.000	0.000	0.000	0.000
201	A	278	VAL	0	-0.050	-0.010	21.833	0.003	0.003	0.000	0.000	0.000	0.000
202	A	279	GLU	-1	-0.861	-0.919	24.744	-0.247	-0.247	0.000	0.000	0.000	0.000
203	A	280	ARG	1	0.782	0.916	28.189	0.173	0.173	0.000	0.000	0.000	0.000
204	A	281	HIS	1	0.850	0.897	26.917	0.242	0.242	0.000	0.000	0.000	0.000
205	A	282	PHE	0	-0.018	0.000	24.290	0.010	0.010	0.000	0.000	0.000	0.000
206	A	283	TYR	0	0.023	0.002	21.149	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	284	ASP	-1	-0.866	-0.941	22.749	-0.309	-0.309	0.000	0.000	0.000	0.000
208	A	285	GLY	0	-0.049	-0.024	23.948	0.024	0.024	0.000	0.000	0.000	0.000
209	A	286	MET	0	-0.039	0.017	19.672	0.023	0.023	0.000	0.000	0.000	0.000
210	A	287	GLU	-1	-0.981	-0.984	21.335	-0.176	-0.176	0.000	0.000	0.000	0.000
211	A	288	ILE	0	0.040	0.037	14.824	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	289	GLN	0	-0.039	-0.026	17.948	0.054	0.054	0.000	0.000	0.000	0.000
213	A	290	ARG	1	0.893	0.952	10.057	-0.131	-0.131	0.000	0.000	0.000	0.000
214	A	291	SER	0	-0.109	-0.058	13.646	0.066	0.066	0.000	0.000	0.000	0.000
215	A	292	ASP	-1	-0.792	-0.896	12.198	0.440	0.440	0.000	0.000	0.000	0.000
216	A	293	GLY	0	0.054	0.035	12.571	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	294	PHE	0	-0.059	-0.053	12.813	0.153	0.153	0.000	0.000	0.000	0.000
218	A	295	VAL	0	0.103	0.056	9.576	-0.084	-0.084	0.000	0.000	0.000	0.000
219	A	296	VAL	0	-0.055	-0.016	12.618	0.087	0.087	0.000	0.000	0.000	0.000
220	A	297	GLN	0	0.009	0.026	7.939	0.078	0.078	0.000	0.000	0.000	0.000
221	A	298	THR	0	-0.063	-0.086	13.046	0.062	0.062	0.000	0.000	0.000	0.000
222	A	299	GLY	0	-0.025	0.004	16.391	0.019	0.019	0.000	0.000	0.000	0.000
223	A	300	ASP	-1	-0.971	-0.988	14.748	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	301	PRO	0	-0.030	-0.011	16.617	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	302	GLU	-1	-0.915	-0.958	19.469	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	303	GLY	0	-0.049	-0.027	23.303	0.016	0.016	0.000	0.000	0.000	0.000
227	A	304	PRO	0	-0.079	-0.042	26.454	0.004	0.004	0.000	0.000	0.000	0.000
228	A	305	ALA	0	0.054	0.044	27.297	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	306	GLU	-1	-0.934	-0.976	28.740	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	307	GLY	0	-0.001	0.009	31.432	0.004	0.004	0.000	0.000	0.000	0.000
231	A	308	PHE	0	-0.041	-0.025	34.926	0.005	0.005	0.000	0.000	0.000	0.000
232	A	309	ILE	0	-0.030	-0.015	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	310	ASP	-1	-0.874	-0.940	40.645	0.011	0.011	0.000	0.000	0.000	0.000
234	A	311	PRO	0	-0.063	-0.022	41.597	0.001	0.001	0.000	0.000	0.000	0.000
235	A	312	SER	0	0.002	-0.012	39.264	0.002	0.002	0.000	0.000	0.000	0.000
236	A	313	THR	0	-0.078	-0.033	37.475	0.003	0.003	0.000	0.000	0.000	0.000
237	A	314	GLU	-1	-0.844	-0.917	40.736	0.008	0.008	0.000	0.000	0.000	0.000
238	A	315	LYS	1	0.883	0.925	41.399	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	316	THR	0	0.038	0.030	38.024	0.002	0.002	0.000	0.000	0.000	0.000
240	A	317	ARG	1	0.934	0.964	39.415	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	318	THR	0	0.047	0.015	41.265	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	319	VAL	0	0.056	0.093	34.910	0.004	0.004	0.000	0.000	0.000	0.000
243	A	320	PRO	0	-0.040	-0.029	37.439	0.003	0.003	0.000	0.000	0.000	0.000
244	A	321	LEU	0	0.009	-0.001	39.164	0.004	0.004	0.000	0.000	0.000	0.000
245	A	322	GLH	0	-0.106	-0.106	37.004	0.002	0.002	0.000	0.000	0.000	0.000
246	A	323	ILE	0	0.095	0.048	34.732	0.000	0.000	0.000	0.000	0.000	0.000
247	A	324	MET	0	-0.125	-0.093	33.107	0.008	0.008	0.000	0.000	0.000	0.000
248	A	325	VAL	0	0.030	0.026	32.229	0.003	0.003	0.000	0.000	0.000	0.000
249	A	326	THR	0	0.027	0.026	32.292	0.002	0.002	0.000	0.000	0.000	0.000
250	A	327	GLY	0	0.012	0.028	29.229	0.005	0.005	0.000	0.000	0.000	0.000
251	A	328	GLU	-1	-0.946	-0.981	27.682	0.139	0.139	0.000	0.000	0.000	0.000
252	A	329	LYS	1	0.935	0.944	28.464	-0.102	-0.102	0.000	0.000	0.000	0.000
253	A	330	THR	0	0.012	0.004	28.893	0.005	0.005	0.000	0.000	0.000	0.000
254	A	331	PRO	0	-0.092	-0.029	29.610	0.006	0.006	0.000	0.000	0.000	0.000
255	A	332	PHE	0	0.039	0.009	25.513	0.005	0.005	0.000	0.000	0.000	0.000
256	A	333	TYR	0	0.006	0.013	22.354	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	334	GLY	0	0.016	0.028	22.704	0.013	0.013	0.000	0.000	0.000	0.000
258	A	335	SER	0	-0.022	-0.032	22.250	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	336	THR	0	-0.015	0.020	17.982	0.021	0.021	0.000	0.000	0.000	0.000
260	A	337	LEU	0	0.041	0.001	16.574	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	338	GLU	-1	-0.863	-0.927	11.081	1.222	1.222	0.000	0.000	0.000	0.000
262	A	339	GLU	-1	-0.937	-0.960	15.301	0.368	0.368	0.000	0.000	0.000	0.000
263	A	340	LEU	0	-0.086	-0.050	18.227	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	341	GLY	0	0.000	0.005	15.638	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	342	LEU	0	-0.074	-0.039	14.719	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	343	TYR	0	0.058	0.033	9.414	0.066	0.066	0.000	0.000	0.000	0.000
267	A	344	LYS	1	0.841	0.939	10.729	-1.022	-1.022	0.000	0.000	0.000	0.000
268	A	345	ALA	0	-0.005	-0.005	7.964	0.458	0.458	0.000	0.000	0.000	0.000
269	A	346	GLN	0	-0.010	-0.013	7.547	0.124	0.124	0.000	0.000	0.000	0.000
270	A	347	VAL	0	0.014	-0.004	9.224	-0.224	-0.224	0.000	0.000	0.000	0.000
271	A	348	VAL	0	-0.018	-0.012	11.891	0.076	0.076	0.000	0.000	0.000	0.000
272	A	349	ILE	0	-0.011	-0.011	13.765	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	350	PRO	0	0.025	-0.025	17.300	0.004	0.004	0.000	0.000	0.000	0.000
274	A	351	PHE	0	0.046	0.051	20.537	0.012	0.012	0.000	0.000	0.000	0.000
275	A	352	ASN	0	-0.016	-0.024	22.524	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	353	ALA	0	-0.005	-0.006	25.696	0.012	0.012	0.000	0.000	0.000	0.000
277	A	354	PHE	0	-0.014	-0.010	26.885	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	355	GLY	0	0.019	0.011	29.070	0.003	0.003	0.000	0.000	0.000	0.000
279	A	356	THR	0	-0.059	-0.030	30.508	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	357	MET	0	0.028	-0.004	33.001	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	358	ALA	0	-0.017	0.003	34.962	0.000	0.000	0.000	0.000	0.000	0.000
282	A	359	MET	0	0.003	-0.009	35.427	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	360	ALA	0	0.040	0.042	34.442	0.003	0.003	0.000	0.000	0.000	0.000
284	A	361	ARG	1	0.878	0.919	36.275	0.009	0.009	0.000	0.000	0.000	0.000
285	A	362	GLU	-1	-0.854	-0.928	35.103	0.012	0.012	0.000	0.000	0.000	0.000
286	A	363	GLU	-1	-0.990	-0.971	38.955	0.020	0.020	0.000	0.000	0.000	0.000
287	A	364	PHE	0	-0.084	-0.035	34.214	0.004	0.004	0.000	0.000	0.000	0.000
288	A	365	GLU	-1	-0.902	-0.964	37.402	0.018	0.018	0.000	0.000	0.000	0.000
289	A	366	ASN	0	-0.062	-0.036	39.383	0.001	0.001	0.000	0.000	0.000	0.000
290	A	367	ASP	-1	-0.903	-0.938	40.412	0.044	0.044	0.000	0.000	0.000	0.000
291	A	368	SER	0	-0.030	-0.046	39.196	0.000	0.000	0.000	0.000	0.000	0.000
292	A	369	GLY	0	-0.031	-0.001	38.787	0.004	0.004	0.000	0.000	0.000	0.000
293	A	370	SER	0	-0.028	-0.040	35.159	0.005	0.005	0.000	0.000	0.000	0.000
294	A	371	SER	0	0.007	0.022	32.398	0.004	0.004	0.000	0.000	0.000	0.000
295	A	372	GLN	0	-0.035	-0.021	30.430	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	373	VAL	0	0.009	0.006	27.545	0.003	0.003	0.000	0.000	0.000	0.000
297	A	374	PHE	0	-0.030	-0.014	27.000	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	375	TRP	0	-0.008	-0.002	21.854	0.002	0.002	0.000	0.000	0.000	0.000
299	A	376	LEU	0	-0.018	-0.016	17.906	0.005	0.005	0.000	0.000	0.000	0.000
300	A	377	LEU	0	0.080	0.064	17.911	0.014	0.014	0.000	0.000	0.000	0.000
301	A	378	LYS	1	0.937	0.987	16.835	-0.042	-0.042	0.000	0.000	0.000	0.000
302	A	379	GLU	-1	-0.896	-0.972	14.325	-0.106	-0.106	0.000	0.000	0.000	0.000
303	A	380	SER	0	-0.079	-0.037	15.167	0.035	0.035	0.000	0.000	0.000	0.000
304	A	381	GLU	-1	-0.857	-0.941	11.187	-0.224	-0.224	0.000	0.000	0.000	0.000
305	A	382	LEU	0	-0.025	-0.023	15.785	0.036	0.036	0.000	0.000	0.000	0.000
306	A	383	THR	0	0.073	0.047	18.239	-0.045	-0.045	0.000	0.000	0.000	0.000
307	A	384	PRO	0	-0.015	-0.037	20.334	0.026	0.026	0.000	0.000	0.000	0.000
308	A	385	SER	0	-0.005	0.014	23.230	0.012	0.012	0.000	0.000	0.000	0.000
309	A	386	ASN	0	-0.056	-0.035	22.440	0.014	0.014	0.000	0.000	0.000	0.000
310	A	387	SER	0	-0.011	-0.010	26.493	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	388	ASN	0	-0.007	-0.008	29.437	0.000	0.000	0.000	0.000	0.000	0.000
312	A	389	ILE	0	-0.002	0.012	32.043	0.008	0.008	0.000	0.000	0.000	0.000
313	A	390	LEU	0	-0.033	-0.038	29.859	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	391	ASP	-1	-0.864	-0.925	25.305	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	392	GLY	0	-0.026	0.022	23.188	0.006	0.006	0.000	0.000	0.000	0.000
316	A	393	ARG	1	0.859	0.912	20.453	0.052	0.052	0.000	0.000	0.000	0.000
317	A	394	TYR	0	0.017	0.023	17.228	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	395	ALA	0	-0.020	-0.001	18.541	0.016	0.016	0.000	0.000	0.000	0.000
319	A	396	VAL	0	0.042	0.007	12.764	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	397	PHE	0	-0.032	-0.022	15.886	0.026	0.026	0.000	0.000	0.000	0.000
321	A	398	GLY	0	0.019	0.014	15.011	0.032	0.032	0.000	0.000	0.000	0.000
322	A	399	TYR	0	0.009	-0.003	10.779	-0.052	-0.052	0.000	0.000	0.000	0.000
323	A	400	VAL	0	-0.001	-0.016	8.528	0.190	0.190	0.000	0.000	0.000	0.000
324	A	401	THR	0	-0.026	-0.020	8.944	-0.427	-0.427	0.000	0.000	0.000	0.000
325	A	402	ASP	-1	-0.930	-0.969	11.045	-0.924	-0.924	0.000	0.000	0.000	0.000
326	A	403	ASN	0	0.027	0.005	10.176	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	404	GLU	-1	-0.920	-0.987	5.268	-4.107	-4.107	0.000	0.000	0.000	0.000
328	A	405	ASP	-1	-0.895	-0.952	4.240	-4.529	-4.457	-0.001	-0.029	-0.042	0.000
329	A	406	PHE	0	-0.030	-0.017	6.080	0.584	0.584	0.000	0.000	0.000	0.000
330	A	407	LEU	0	-0.002	-0.003	5.944	0.336	0.336	0.000	0.000	0.000	0.000
331	A	408	ALA	0	-0.037	-0.009	6.132	0.344	0.344	0.000	0.000	0.000	0.000
332	A	409	ASP	-1	-0.931	-0.958	7.872	-0.151	-0.151	0.000	0.000	0.000	0.000
333	A	410	LEU	0	-0.077	-0.029	10.820	0.078	0.078	0.000	0.000	0.000	0.000
334	A	411	LYS	1	0.832	0.893	12.805	0.254	0.254	0.000	0.000	0.000	0.000
335	A	412	VAL	0	0.003	0.001	15.619	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	413	GLY	0	-0.007	0.003	18.606	0.017	0.017	0.000	0.000	0.000	0.000
337	A	414	ASP	-1	-0.789	-0.888	16.382	-0.259	-0.259	0.000	0.000	0.000	0.000
338	A	415	VAL	0	-0.031	-0.028	19.189	0.010	0.010	0.000	0.000	0.000	0.000
339	A	416	ILE	0	0.030	0.033	17.204	-0.043	-0.043	0.000	0.000	0.000	0.000
340	A	417	GLU	-1	-0.940	-0.988	19.949	-0.247	-0.247	0.000	0.000	0.000	0.000
341	A	418	SER	0	-0.032	-0.023	21.352	0.022	0.022	0.000	0.000	0.000	0.000
342	A	419	ILE	0	0.012	0.018	18.365	-0.056	-0.056	0.000	0.000	0.000	0.000
343	A	420	GLN	0	-0.022	-0.009	21.369	0.049	0.049	0.000	0.000	0.000	0.000
344	A	421	VAL	0	0.057	0.020	22.148	-0.043	-0.043	0.000	0.000	0.000	0.000
345	A	422	VAL	0	-0.095	-0.040	21.450	0.022	0.022	0.000	0.000	0.000	0.000
346	A	423	SER	0	-0.015	-0.024	22.682	0.015	0.015	0.000	0.000	0.000	0.000
347	A	424	GLY	0	0.066	0.026	23.920	-0.026	-0.026	0.000	0.000	0.000	0.000
348	A	425	LEU	0	0.032	0.025	25.757	0.007	0.007	0.000	0.000	0.000	0.000
349	A	426	GLU	-1	-0.945	-0.972	27.964	-0.228	-0.228	0.000	0.000	0.000	0.000
350	A	427	ASN	0	-0.060	-0.033	25.628	0.032	0.032	0.000	0.000	0.000	0.000
351	A	428	LEU	0	-0.042	-0.006	27.338	0.004	0.004	0.000	0.000	0.000	0.000
352	A	429	ALA	0	-0.021	-0.008	29.529	0.015	0.015	0.000	0.000	0.000	0.000
353	A	430	ASN	0	-0.072	-0.046	31.994	0.000	0.000	0.000	0.000	0.000	0.000
354	A	431	PRO	0	0.039	0.032	32.104	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	432	SER	0	-0.039	-0.025	32.235	0.013	0.013	0.000	0.000	0.000	0.000
356	A	433	TYR	0	-0.046	-0.024	29.801	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:78:GLY)