FMO DATABASE

FMODB ID: 2JV1R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5138567.081786
FMO2-HF: Nuclear repulsion	5000423.350991
FMO2-HF: Total energy	-138143.730795
FMO2-MP2: Total energy	-138545.915143

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.
-11.614	-8.86	5.193	-3.573	-4.373	-0.011

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 : -0.022 / q_NPA : -0.016

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	-0.036	-0.037	3.848	-0.655	0.445	-0.006	-0.723	-0.371	0.003
4	A	81	LEU	0	-0.013	-0.007	6.920	0.550	0.550	0.000	0.000	0.000	0.000
5	A	82	LEU	0	-0.002	0.010	10.020	0.060	0.060	0.000	0.000	0.000	0.000
6	A	83	VAL	0	0.014	0.005	13.697	0.064	0.064	0.000	0.000	0.000	0.000
7	A	84	ALA	0	0.055	0.016	15.620	0.015	0.015	0.000	0.000	0.000	0.000
8	A	85	ASN	0	0.060	0.014	19.360	0.013	0.013	0.000	0.000	0.000	0.000
9	A	86	PRO	0	0.023	0.026	22.446	0.002	0.002	0.000	0.000	0.000	0.000
10	A	87	VAL	0	-0.034	-0.026	25.697	0.012	0.012	0.000	0.000	0.000	0.000
11	A	88	ILE	0	-0.067	-0.026	25.215	0.015	0.015	0.000	0.000	0.000	0.000
12	A	89	PRO	0	0.020	0.013	24.537	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	90	ASP	-1	-0.791	-0.881	24.822	-0.226	-0.226	0.000	0.000	0.000	0.000
14	A	91	VAL	0	-0.071	-0.040	21.062	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	92	SER	0	-0.045	-0.019	18.371	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	93	VAL	0	-0.020	-0.010	14.210	0.013	0.013	0.000	0.000	0.000	0.000
17	A	94	LEU	0	0.001	0.009	10.208	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	95	ILE	0	-0.008	-0.007	8.295	0.152	0.152	0.000	0.000	0.000	0.000
19	A	96	SER	0	0.027	0.018	5.359	-0.251	-0.251	0.000	0.000	0.000	0.000
20	A	97	GLY	0	0.053	0.014	2.750	0.774	1.134	0.178	-0.183	-0.354	0.000
21	A	98	PRO	0	0.002	-0.013	2.168	-3.500	-2.106	4.958	-3.551	-2.801	-0.011
22	A	99	PRO	0	0.015	0.011	2.910	-0.659	-1.417	0.037	1.210	-0.489	-0.002
23	A	100	ILE	0	-0.025	0.024	3.619	-0.118	0.068	0.002	-0.069	-0.119	0.000
24	A	101	LYS	1	0.914	0.948	3.554	-1.050	-0.578	0.024	-0.257	-0.239	-0.001
25	A	102	ASP	-1	-0.797	-0.901	5.860	-1.714	-1.714	0.000	0.000	0.000	0.000
26	A	103	PRO	0	0.086	0.049	6.132	0.440	0.440	0.000	0.000	0.000	0.000
27	A	104	GLU	-1	-0.825	-0.915	9.015	-0.503	-0.503	0.000	0.000	0.000	0.000
28	A	105	ALA	0	-0.050	-0.038	10.277	0.175	0.175	0.000	0.000	0.000	0.000
29	A	106	LEU	0	-0.038	-0.010	8.586	0.145	0.145	0.000	0.000	0.000	0.000
30	A	107	LEU	0	0.023	0.020	12.353	0.122	0.122	0.000	0.000	0.000	0.000
31	A	108	ARG	1	0.850	0.942	12.902	0.485	0.485	0.000	0.000	0.000	0.000
32	A	109	TYR	0	-0.058	-0.051	13.693	0.078	0.078	0.000	0.000	0.000	0.000
33	A	110	ALA	0	-0.013	0.009	16.446	0.043	0.043	0.000	0.000	0.000	0.000
34	A	111	LEU	0	-0.042	0.003	18.196	0.018	0.018	0.000	0.000	0.000	0.000
35	A	112	PRO	0	0.008	0.014	21.233	0.024	0.024	0.000	0.000	0.000	0.000
36	A	113	ILE	0	-0.034	-0.023	22.837	0.021	0.021	0.000	0.000	0.000	0.000
37	A	114	ASP	-1	-0.831	-0.888	25.210	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	115	ASN	0	-0.005	-0.026	26.709	0.011	0.011	0.000	0.000	0.000	0.000
39	A	116	LYS	1	0.840	0.892	26.233	0.061	0.061	0.000	0.000	0.000	0.000
40	A	117	ALA	0	0.055	0.040	25.814	0.001	0.001	0.000	0.000	0.000	0.000
41	A	118	ILE	0	-0.002	-0.006	22.774	0.006	0.006	0.000	0.000	0.000	0.000
42	A	119	ARG	1	0.865	0.927	19.370	0.218	0.218	0.000	0.000	0.000	0.000
43	A	120	GLU	-1	-0.904	-0.969	21.488	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	121	VAL	0	-0.087	-0.048	22.291	0.018	0.018	0.000	0.000	0.000	0.000
45	A	122	GLN	0	-0.056	-0.040	15.765	0.013	0.013	0.000	0.000	0.000	0.000
46	A	123	LYS	1	0.919	0.959	16.014	-0.125	-0.125	0.000	0.000	0.000	0.000
47	A	124	PRO	0	-0.002	-0.006	17.404	0.036	0.036	0.000	0.000	0.000	0.000
48	A	125	LEU	0	0.032	0.003	17.720	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	126	GLU	-1	-0.701	-0.809	13.268	-0.204	-0.204	0.000	0.000	0.000	0.000
50	A	127	ASP	-1	-0.813	-0.860	13.343	0.235	0.235	0.000	0.000	0.000	0.000
51	A	128	ILE	0	-0.047	-0.016	15.325	0.052	0.052	0.000	0.000	0.000	0.000
52	A	129	THR	0	-0.010	-0.024	9.810	0.074	0.074	0.000	0.000	0.000	0.000
53	A	130	ASP	-1	-0.780	-0.877	12.136	0.797	0.797	0.000	0.000	0.000	0.000
54	A	131	SER	0	-0.047	-0.025	13.878	0.003	0.003	0.000	0.000	0.000	0.000
55	A	132	LEU	0	-0.039	-0.023	13.474	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	133	LYS	1	0.856	0.926	10.332	-0.901	-0.901	0.000	0.000	0.000	0.000
57	A	134	ILE	0	-0.030	0.014	14.368	0.004	0.004	0.000	0.000	0.000	0.000
58	A	135	ALA	0	0.027	0.016	18.250	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	136	GLY	0	-0.010	-0.015	20.198	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	137	VAL	0	0.047	0.009	21.805	0.014	0.014	0.000	0.000	0.000	0.000
61	A	138	LYS	1	0.942	0.973	23.453	-0.214	-0.214	0.000	0.000	0.000	0.000
62	A	139	ALA	0	0.048	0.040	18.625	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	140	LEU	0	0.007	0.005	20.420	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	141	ASP	-1	-0.849	-0.893	22.444	0.122	0.122	0.000	0.000	0.000	0.000
65	A	142	SER	0	-0.017	-0.017	19.701	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	143	VAL	0	0.007	0.000	18.290	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	144	GLU	-1	-0.793	-0.866	20.586	0.042	0.042	0.000	0.000	0.000	0.000
68	A	145	ARG	1	0.798	0.871	23.962	-0.143	-0.143	0.000	0.000	0.000	0.000
69	A	146	ASN	0	0.024	0.002	19.370	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	147	VAL	0	0.024	0.018	21.431	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	148	ARG	1	0.817	0.872	23.443	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	149	GLN	0	-0.011	0.001	24.482	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	150	ALA	0	0.057	0.047	22.303	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	151	SER	0	0.022	-0.003	24.403	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	152	ARG	1	0.900	0.934	27.432	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	153	THR	0	-0.014	-0.008	26.125	0.000	0.000	0.000	0.000	0.000	0.000
77	A	154	LEU	0	0.046	0.020	26.100	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	155	GLN	0	-0.095	-0.046	28.519	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	156	GLN	0	-0.037	-0.011	30.382	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	157	GLY	0	0.063	0.025	31.335	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	158	LYS	1	0.911	0.949	32.371	0.045	0.045	0.000	0.000	0.000	0.000
82	A	159	SER	0	-0.001	0.002	32.028	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	160	ILE	0	0.033	0.027	27.900	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	161	ILE	0	0.001	-0.006	30.543	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	162	VAL	0	-0.096	-0.056	33.117	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	163	ALA	0	-0.036	-0.020	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	164	GLY	0	0.056	0.025	30.594	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	165	PHE	0	-0.062	0.000	27.606	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	166	ALA	0	0.056	0.047	31.157	0.011	0.011	0.000	0.000	0.000	0.000
90	A	167	GLU	-1	-0.945	-0.997	33.068	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	168	SER	0	-0.067	-0.024	34.400	0.003	0.003	0.000	0.000	0.000	0.000
92	A	169	LYS	1	0.869	0.944	26.670	0.224	0.224	0.000	0.000	0.000	0.000
93	A	170	LYS	1	0.856	0.929	31.245	0.100	0.100	0.000	0.000	0.000	0.000
94	A	171	ASP	-1	-0.864	-0.924	32.785	-0.104	-0.104	0.000	0.000	0.000	0.000
95	A	172	HIS	1	0.814	0.898	25.769	0.202	0.202	0.000	0.000	0.000	0.000
96	A	173	GLY	0	0.102	0.036	28.142	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	174	ASN	0	-0.020	-0.034	28.817	0.001	0.001	0.000	0.000	0.000	0.000
98	A	175	GLU	-1	-0.816	-0.894	27.815	-0.176	-0.176	0.000	0.000	0.000	0.000
99	A	176	MET	0	-0.012	0.021	22.565	0.003	0.003	0.000	0.000	0.000	0.000
100	A	177	ILE	0	0.040	0.020	25.918	0.002	0.002	0.000	0.000	0.000	0.000
101	A	178	GLU	-1	-0.961	-0.971	27.937	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	179	LYS	1	0.803	0.883	25.095	0.199	0.199	0.000	0.000	0.000	0.000
103	A	180	LEU	0	0.007	0.006	22.489	0.004	0.004	0.000	0.000	0.000	0.000
104	A	181	GLU	-1	-0.892	-0.943	24.809	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	182	ALA	0	-0.016	-0.006	27.572	0.012	0.012	0.000	0.000	0.000	0.000
106	A	183	GLY	0	0.034	0.010	23.418	0.009	0.009	0.000	0.000	0.000	0.000
107	A	184	MET	0	-0.017	-0.003	23.245	0.017	0.017	0.000	0.000	0.000	0.000
108	A	185	GLN	0	0.009	-0.002	24.620	0.024	0.024	0.000	0.000	0.000	0.000
109	A	186	ASP	-1	-0.887	-0.932	23.992	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	187	MET	0	-0.065	-0.025	18.442	0.010	0.010	0.000	0.000	0.000	0.000
111	A	188	LEU	0	-0.002	0.013	23.286	0.020	0.020	0.000	0.000	0.000	0.000
112	A	189	LYS	1	0.835	0.920	26.683	0.036	0.036	0.000	0.000	0.000	0.000
113	A	190	ILE	0	-0.035	-0.031	21.523	0.000	0.000	0.000	0.000	0.000	0.000
114	A	191	VAL	0	0.007	0.007	25.852	0.014	0.014	0.000	0.000	0.000	0.000
115	A	192	GLU	-1	-0.921	-0.935	27.950	0.031	0.031	0.000	0.000	0.000	0.000
116	A	193	ASP	-1	-0.808	-0.923	26.100	0.138	0.138	0.000	0.000	0.000	0.000
117	A	194	ARG	1	0.738	0.841	20.560	-0.193	-0.193	0.000	0.000	0.000	0.000
118	A	195	LYS	1	0.873	0.919	23.206	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	196	ARG	1	0.834	0.899	16.332	-0.376	-0.376	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.808	-0.886	17.212	0.220	0.220	0.000	0.000	0.000	0.000
121	A	198	ALA	0	-0.001	-0.007	17.683	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	199	VAL	0	0.039	0.029	20.021	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	200	ALA	0	0.022	0.023	16.836	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	201	PRO	0	0.034	0.003	13.690	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	202	LYS	1	0.817	0.907	15.241	0.055	0.055	0.000	0.000	0.000	0.000
126	A	203	GLN	0	-0.009	-0.028	12.138	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	204	LYS	1	0.920	0.950	7.536	0.886	0.886	0.000	0.000	0.000	0.000
128	A	205	GLU	-1	-0.839	-0.876	14.218	-0.207	-0.207	0.000	0.000	0.000	0.000
129	A	206	ILE	0	0.002	-0.009	17.784	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	207	LEU	0	0.012	0.011	13.589	0.006	0.006	0.000	0.000	0.000	0.000
131	A	208	LYS	1	0.888	0.944	13.276	0.661	0.661	0.000	0.000	0.000	0.000
132	A	209	TYR	0	-0.065	-0.057	18.051	0.001	0.001	0.000	0.000	0.000	0.000
133	A	210	VAL	0	0.006	0.001	18.767	0.009	0.009	0.000	0.000	0.000	0.000
134	A	211	GLY	0	0.050	0.008	18.706	0.005	0.005	0.000	0.000	0.000	0.000
135	A	212	GLY	0	-0.036	-0.015	19.488	0.000	0.000	0.000	0.000	0.000	0.000
136	A	213	ILE	0	-0.057	-0.034	22.819	0.017	0.017	0.000	0.000	0.000	0.000
137	A	214	GLU	-1	-0.793	-0.918	19.393	-0.231	-0.231	0.000	0.000	0.000	0.000
138	A	215	GLU	-1	-0.809	-0.908	20.061	-0.382	-0.382	0.000	0.000	0.000	0.000
139	A	216	ASP	-1	-0.851	-0.899	23.674	-0.204	-0.204	0.000	0.000	0.000	0.000
140	A	217	MET	0	-0.107	-0.037	26.305	0.021	0.021	0.000	0.000	0.000	0.000
141	A	218	VAL	0	-0.008	0.006	27.105	0.009	0.009	0.000	0.000	0.000	0.000
142	A	219	ASP	-1	-0.812	-0.915	27.437	-0.227	-0.227	0.000	0.000	0.000	0.000
143	A	220	GLY	0	-0.020	-0.018	29.180	0.010	0.010	0.000	0.000	0.000	0.000
144	A	221	PHE	0	-0.082	-0.041	27.974	0.002	0.002	0.000	0.000	0.000	0.000
145	A	222	PRO	0	-0.087	-0.046	27.684	0.009	0.009	0.000	0.000	0.000	0.000
146	A	223	TYR	0	0.052	0.036	27.968	0.010	0.010	0.000	0.000	0.000	0.000
147	A	224	GLU	-1	-0.920	-0.949	29.755	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	225	VAL	0	-0.072	-0.044	30.996	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	226	PRO	0	0.010	0.001	29.877	0.004	0.004	0.000	0.000	0.000	0.000
150	A	227	GLU	-1	-0.851	-0.921	31.644	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	228	GLU	-1	-0.927	-0.944	33.266	-0.111	-0.111	0.000	0.000	0.000	0.000
152	A	229	TYR	0	-0.029	-0.055	30.414	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	230	ARG	1	0.848	0.921	32.839	0.107	0.107	0.000	0.000	0.000	0.000
154	A	231	ASN	0	-0.032	-0.011	34.839	0.000	0.000	0.000	0.000	0.000	0.000
155	A	232	MET	0	-0.018	0.006	31.165	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	233	PRO	0	0.035	0.025	29.033	0.003	0.003	0.000	0.000	0.000	0.000
157	A	234	LEU	0	-0.061	-0.027	28.274	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	235	LEU	0	-0.006	0.002	22.696	0.009	0.009	0.000	0.000	0.000	0.000
159	A	236	LYS	1	0.900	0.942	26.169	0.183	0.183	0.000	0.000	0.000	0.000
160	A	237	GLY	0	0.074	0.014	25.884	0.020	0.020	0.000	0.000	0.000	0.000
161	A	238	ARG	1	0.758	0.872	18.261	0.434	0.434	0.000	0.000	0.000	0.000
162	A	239	ALA	0	-0.003	0.000	21.183	0.037	0.037	0.000	0.000	0.000	0.000
163	A	240	SER	0	-0.011	-0.002	19.474	-0.076	-0.076	0.000	0.000	0.000	0.000
164	A	241	VAL	0	0.009	-0.003	18.359	0.063	0.063	0.000	0.000	0.000	0.000
165	A	242	ASP	-1	-0.781	-0.841	18.233	-0.663	-0.663	0.000	0.000	0.000	0.000
166	A	243	MET	0	-0.003	0.004	13.425	0.080	0.080	0.000	0.000	0.000	0.000
167	A	244	LYS	1	0.811	0.898	17.079	0.307	0.307	0.000	0.000	0.000	0.000
168	A	245	VAL	0	-0.003	-0.015	15.445	0.026	0.026	0.000	0.000	0.000	0.000
169	A	246	LYS	1	0.889	0.941	18.161	0.250	0.250	0.000	0.000	0.000	0.000
170	A	247	ILE	0	-0.029	-0.022	14.548	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	248	LYS	1	0.794	0.877	18.536	0.242	0.242	0.000	0.000	0.000	0.000
172	A	249	ASP	-1	-0.944	-0.981	19.982	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	250	ASN	0	-0.009	0.013	15.308	0.073	0.073	0.000	0.000	0.000	0.000
174	A	251	PRO	0	-0.048	-0.021	19.774	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	252	ASN	0	-0.044	-0.056	17.685	0.025	0.025	0.000	0.000	0.000	0.000
176	A	253	ILE	0	-0.016	0.011	14.753	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	254	GLU	-1	-0.918	-0.946	18.419	-0.191	-0.191	0.000	0.000	0.000	0.000
178	A	255	ASP	-1	-0.861	-0.925	18.878	-0.383	-0.383	0.000	0.000	0.000	0.000
179	A	256	CYS	0	-0.033	0.019	13.215	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	257	VAL	0	0.021	0.002	16.101	0.028	0.028	0.000	0.000	0.000	0.000
181	A	258	PHE	0	0.027	0.013	10.843	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	259	ARG	1	0.846	0.899	14.419	0.705	0.705	0.000	0.000	0.000	0.000
183	A	260	ILE	0	-0.002	-0.016	13.635	-0.194	-0.194	0.000	0.000	0.000	0.000
184	A	261	VAL	0	-0.004	0.006	14.702	0.138	0.138	0.000	0.000	0.000	0.000
185	A	262	LEU	0	-0.003	-0.012	15.860	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	263	ASP	-1	-0.743	-0.880	17.665	-0.396	-0.396	0.000	0.000	0.000	0.000
187	A	264	GLY	0	0.015	0.003	19.607	0.024	0.024	0.000	0.000	0.000	0.000
188	A	265	TYR	0	-0.044	-0.012	21.660	0.042	0.042	0.000	0.000	0.000	0.000
189	A	266	ASN	0	-0.063	-0.046	19.685	0.060	0.060	0.000	0.000	0.000	0.000
190	A	267	ALA	0	-0.013	-0.004	19.779	0.022	0.022	0.000	0.000	0.000	0.000
191	A	268	PRO	0	0.000	0.005	21.875	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	269	VAL	0	0.021	0.008	25.303	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	270	THR	0	0.017	0.006	20.644	0.009	0.009	0.000	0.000	0.000	0.000
194	A	271	ALA	0	0.065	0.032	20.862	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	272	GLY	0	-0.005	-0.003	22.120	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	273	ASN	0	-0.063	-0.054	24.916	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	274	PHE	0	0.043	0.024	18.712	0.003	0.003	0.000	0.000	0.000	0.000
198	A	275	VAL	0	0.037	0.010	23.181	0.000	0.000	0.000	0.000	0.000	0.000
199	A	276	ASP	-1	-0.744	-0.857	24.944	-0.203	-0.203	0.000	0.000	0.000	0.000
200	A	277	LEU	0	-0.062	-0.017	24.925	0.016	0.016	0.000	0.000	0.000	0.000
201	A	278	VAL	0	-0.033	-0.014	22.138	0.007	0.007	0.000	0.000	0.000	0.000
202	A	279	GLU	-1	-0.894	-0.945	25.312	-0.265	-0.265	0.000	0.000	0.000	0.000
203	A	280	ARG	1	0.800	0.906	28.776	0.199	0.199	0.000	0.000	0.000	0.000
204	A	281	HIS	1	0.800	0.872	27.064	0.282	0.282	0.000	0.000	0.000	0.000
205	A	282	PHE	0	-0.027	-0.007	24.801	0.009	0.009	0.000	0.000	0.000	0.000
206	A	283	TYR	0	0.014	-0.003	21.672	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	284	ASP	-1	-0.803	-0.888	23.001	-0.341	-0.341	0.000	0.000	0.000	0.000
208	A	285	GLY	0	-0.055	-0.025	24.964	0.023	0.023	0.000	0.000	0.000	0.000
209	A	286	MET	0	-0.044	0.016	20.336	0.027	0.027	0.000	0.000	0.000	0.000
210	A	287	GLU	-1	-0.854	-0.926	21.896	-0.232	-0.232	0.000	0.000	0.000	0.000
211	A	288	ILE	0	0.024	0.027	15.425	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	289	GLN	0	-0.009	-0.018	18.427	0.048	0.048	0.000	0.000	0.000	0.000
213	A	290	ARG	1	0.837	0.912	10.829	0.147	0.147	0.000	0.000	0.000	0.000
214	A	291	SER	0	-0.093	-0.057	13.745	0.097	0.097	0.000	0.000	0.000	0.000
215	A	292	ASP	-1	-0.766	-0.876	11.355	0.145	0.145	0.000	0.000	0.000	0.000
216	A	293	GLY	0	0.011	0.010	12.139	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	294	PHE	0	-0.061	-0.043	12.244	0.079	0.079	0.000	0.000	0.000	0.000
218	A	295	VAL	0	0.054	0.027	9.126	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	296	VAL	0	-0.026	-0.016	12.001	0.105	0.105	0.000	0.000	0.000	0.000
220	A	297	GLN	0	-0.061	-0.042	7.879	0.086	0.086	0.000	0.000	0.000	0.000
221	A	298	THR	0	-0.041	-0.026	12.727	0.068	0.068	0.000	0.000	0.000	0.000
222	A	299	GLY	0	-0.024	0.001	15.555	0.026	0.026	0.000	0.000	0.000	0.000
223	A	300	ASP	-1	-0.871	-0.930	13.717	-0.072	-0.072	0.000	0.000	0.000	0.000
224	A	301	PRO	0	-0.053	-0.023	16.804	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	302	GLU	-1	-0.901	-0.955	19.257	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	303	GLY	0	-0.042	-0.031	23.037	0.020	0.020	0.000	0.000	0.000	0.000
227	A	304	PRO	0	-0.069	-0.036	25.844	0.005	0.005	0.000	0.000	0.000	0.000
228	A	305	ALA	0	0.027	0.027	26.846	0.002	0.002	0.000	0.000	0.000	0.000
229	A	306	GLU	-1	-0.931	-0.966	28.743	0.011	0.011	0.000	0.000	0.000	0.000
230	A	307	GLY	0	0.000	0.005	31.397	0.006	0.006	0.000	0.000	0.000	0.000
231	A	308	PHE	0	-0.036	-0.031	34.825	0.004	0.004	0.000	0.000	0.000	0.000
232	A	309	ILE	0	-0.043	-0.020	37.833	0.000	0.000	0.000	0.000	0.000	0.000
233	A	310	ASP	-1	-0.868	-0.935	40.635	0.016	0.016	0.000	0.000	0.000	0.000
234	A	311	PRO	0	-0.074	-0.019	41.104	0.001	0.001	0.000	0.000	0.000	0.000
235	A	312	SER	0	0.019	-0.005	38.272	0.002	0.002	0.000	0.000	0.000	0.000
236	A	313	THR	0	-0.040	-0.022	37.021	0.002	0.002	0.000	0.000	0.000	0.000
237	A	314	GLU	-1	-0.798	-0.884	40.343	0.009	0.009	0.000	0.000	0.000	0.000
238	A	315	LYS	1	0.814	0.888	41.876	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	316	THR	0	0.065	0.024	38.046	0.003	0.003	0.000	0.000	0.000	0.000
240	A	317	ARG	1	0.904	0.959	39.009	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	318	THR	0	-0.008	-0.004	40.862	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	319	VAL	0	0.048	0.035	34.845	0.004	0.004	0.000	0.000	0.000	0.000
243	A	320	PRO	0	0.000	-0.002	37.282	0.004	0.004	0.000	0.000	0.000	0.000
244	A	321	LEU	0	0.001	0.000	38.872	0.004	0.004	0.000	0.000	0.000	0.000
245	A	322	GLH	0	-0.032	-0.037	36.623	0.001	0.001	0.000	0.000	0.000	0.000
246	A	323	ILE	0	0.027	0.025	34.384	0.003	0.003	0.000	0.000	0.000	0.000
247	A	324	MET	0	-0.024	0.009	32.684	0.007	0.007	0.000	0.000	0.000	0.000
248	A	325	VAL	0	0.061	0.022	31.808	0.002	0.002	0.000	0.000	0.000	0.000
249	A	326	THR	0	-0.020	-0.019	32.041	0.004	0.004	0.000	0.000	0.000	0.000
250	A	327	GLY	0	0.022	0.025	28.986	0.007	0.007	0.000	0.000	0.000	0.000
251	A	328	GLU	-1	-0.964	-0.969	27.146	0.126	0.126	0.000	0.000	0.000	0.000
252	A	329	LYS	1	0.895	0.913	27.734	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	330	THR	0	0.013	0.021	28.406	0.007	0.007	0.000	0.000	0.000	0.000
254	A	331	PRO	0	-0.064	-0.047	29.171	0.004	0.004	0.000	0.000	0.000	0.000
255	A	332	PHE	0	0.021	0.010	24.440	0.000	0.000	0.000	0.000	0.000	0.000
256	A	333	TYR	0	-0.050	-0.044	21.451	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	334	GLY	0	0.011	0.012	22.101	0.003	0.003	0.000	0.000	0.000	0.000
258	A	335	SER	0	-0.130	-0.071	21.361	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	336	THR	0	-0.046	-0.041	17.759	0.018	0.018	0.000	0.000	0.000	0.000
260	A	337	LEU	0	0.041	0.006	16.197	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	338	GLU	-1	-0.831	-0.921	10.807	1.160	1.160	0.000	0.000	0.000	0.000
262	A	339	GLU	-1	-0.787	-0.837	14.695	0.396	0.396	0.000	0.000	0.000	0.000
263	A	340	LEU	0	-0.058	-0.024	17.731	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	341	GLY	0	0.012	0.017	15.139	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	342	LEU	0	-0.059	-0.031	14.578	-0.054	-0.054	0.000	0.000	0.000	0.000
266	A	343	TYR	0	0.030	0.013	9.198	0.052	0.052	0.000	0.000	0.000	0.000
267	A	344	LYS	1	0.830	0.917	9.947	-0.863	-0.863	0.000	0.000	0.000	0.000
268	A	345	ALA	0	-0.034	-0.015	7.416	0.366	0.366	0.000	0.000	0.000	0.000
269	A	346	GLN	0	-0.001	0.008	7.296	0.364	0.364	0.000	0.000	0.000	0.000
270	A	347	VAL	0	0.000	-0.004	9.113	-0.260	-0.260	0.000	0.000	0.000	0.000
271	A	348	VAL	0	0.006	0.000	11.695	0.119	0.119	0.000	0.000	0.000	0.000
272	A	349	ILE	0	0.008	0.004	13.953	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	350	PRO	0	0.056	0.004	17.590	0.016	0.016	0.000	0.000	0.000	0.000
274	A	351	PHE	0	0.000	0.034	20.762	0.017	0.017	0.000	0.000	0.000	0.000
275	A	352	ASN	0	-0.053	-0.038	22.770	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	353	ALA	0	0.002	0.005	25.714	0.013	0.013	0.000	0.000	0.000	0.000
277	A	354	PHE	0	0.008	0.003	26.876	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	355	GLY	0	0.015	0.000	28.830	0.005	0.005	0.000	0.000	0.000	0.000
279	A	356	THR	0	-0.032	-0.019	30.345	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	357	MET	0	0.019	-0.006	32.638	0.000	0.000	0.000	0.000	0.000	0.000
281	A	358	ALA	0	-0.001	0.017	34.261	0.000	0.000	0.000	0.000	0.000	0.000
282	A	359	MET	0	-0.016	-0.021	35.119	0.001	0.001	0.000	0.000	0.000	0.000
283	A	360	ALA	0	-0.005	0.013	33.706	0.004	0.004	0.000	0.000	0.000	0.000
284	A	361	ARG	1	0.849	0.909	35.820	0.033	0.033	0.000	0.000	0.000	0.000
285	A	362	GLU	-1	-0.805	-0.904	34.422	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	363	GLU	-1	-0.959	-0.965	38.260	0.000	0.000	0.000	0.000	0.000	0.000
287	A	364	PHE	0	-0.097	-0.026	34.168	0.005	0.005	0.000	0.000	0.000	0.000
288	A	365	GLU	-1	-0.912	-0.966	37.070	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	366	ASN	0	-0.034	-0.024	39.015	0.000	0.000	0.000	0.000	0.000	0.000
290	A	367	ASP	-1	-0.914	-0.955	39.753	0.021	0.021	0.000	0.000	0.000	0.000
291	A	368	SER	0	-0.047	-0.041	38.385	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	369	GLY	0	-0.007	0.002	37.856	0.004	0.004	0.000	0.000	0.000	0.000
293	A	370	SER	0	-0.064	-0.043	35.484	0.004	0.004	0.000	0.000	0.000	0.000
294	A	371	SER	0	-0.025	-0.010	31.911	0.008	0.008	0.000	0.000	0.000	0.000
295	A	372	GLN	0	0.046	0.036	30.028	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	373	VAL	0	-0.033	-0.019	26.663	0.006	0.006	0.000	0.000	0.000	0.000
297	A	374	PHE	0	-0.011	-0.005	26.285	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	375	TRP	0	-0.016	-0.014	21.553	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	376	LEU	0	0.001	-0.004	16.924	0.014	0.014	0.000	0.000	0.000	0.000
300	A	377	LEU	0	0.040	0.048	17.092	0.012	0.012	0.000	0.000	0.000	0.000
301	A	378	LYS	1	0.875	0.935	16.530	0.065	0.065	0.000	0.000	0.000	0.000
302	A	379	GLU	-1	-0.789	-0.879	13.729	-0.203	-0.203	0.000	0.000	0.000	0.000
303	A	380	SER	0	-0.012	-0.027	15.765	0.074	0.074	0.000	0.000	0.000	0.000
304	A	381	GLU	-1	-0.862	-0.922	10.388	-0.541	-0.541	0.000	0.000	0.000	0.000
305	A	382	LEU	0	-0.022	-0.008	15.007	0.056	0.056	0.000	0.000	0.000	0.000
306	A	383	THR	0	0.069	0.036	17.739	-0.057	-0.057	0.000	0.000	0.000	0.000
307	A	384	PRO	0	-0.011	-0.018	19.990	0.021	0.021	0.000	0.000	0.000	0.000
308	A	385	SER	0	-0.028	-0.002	23.018	0.016	0.016	0.000	0.000	0.000	0.000
309	A	386	ASN	0	-0.026	-0.008	23.920	0.010	0.010	0.000	0.000	0.000	0.000
310	A	387	SER	0	0.028	0.007	26.333	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	388	ASN	0	-0.006	-0.001	29.094	0.000	0.000	0.000	0.000	0.000	0.000
312	A	389	ILE	0	-0.037	-0.017	31.518	0.006	0.006	0.000	0.000	0.000	0.000
313	A	390	LEU	0	-0.010	-0.017	29.596	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	391	ASP	-1	-0.833	-0.899	24.817	-0.103	-0.103	0.000	0.000	0.000	0.000
315	A	392	GLY	0	-0.018	0.005	22.736	0.006	0.006	0.000	0.000	0.000	0.000
316	A	393	ARG	1	0.804	0.883	19.829	0.109	0.109	0.000	0.000	0.000	0.000
317	A	394	TYR	0	-0.024	-0.025	16.819	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	395	ALA	0	-0.002	0.010	17.877	0.003	0.003	0.000	0.000	0.000	0.000
319	A	396	VAL	0	0.020	-0.007	13.260	-0.037	-0.037	0.000	0.000	0.000	0.000
320	A	397	PHE	0	-0.067	-0.034	15.796	0.049	0.049	0.000	0.000	0.000	0.000
321	A	398	GLY	0	0.012	0.006	15.035	0.060	0.060	0.000	0.000	0.000	0.000
322	A	399	TYR	0	0.023	0.013	10.750	-0.089	-0.089	0.000	0.000	0.000	0.000
323	A	400	VAL	0	-0.023	-0.003	9.598	0.202	0.202	0.000	0.000	0.000	0.000
324	A	401	THR	0	-0.030	-0.025	9.362	-0.383	-0.383	0.000	0.000	0.000	0.000
325	A	402	ASP	-1	-0.886	-0.948	11.381	-0.753	-0.753	0.000	0.000	0.000	0.000
326	A	403	ASN	0	-0.054	-0.036	10.604	-0.075	-0.075	0.000	0.000	0.000	0.000
327	A	404	GLU	-1	-0.901	-0.960	5.783	-3.941	-3.941	0.000	0.000	0.000	0.000
328	A	405	ASP	-1	-0.911	-0.958	5.220	-2.601	-2.601	0.000	0.000	0.000	0.000
329	A	406	PHE	0	-0.016	-0.014	6.232	0.355	0.355	0.000	0.000	0.000	0.000
330	A	407	LEU	0	-0.004	0.001	7.309	0.273	0.273	0.000	0.000	0.000	0.000
331	A	408	ALA	0	-0.051	-0.019	6.467	0.206	0.206	0.000	0.000	0.000	0.000
332	A	409	ASP	-1	-0.883	-0.945	8.234	-0.241	-0.241	0.000	0.000	0.000	0.000
333	A	410	LEU	0	-0.049	-0.006	11.316	0.109	0.109	0.000	0.000	0.000	0.000
334	A	411	LYS	1	0.775	0.854	13.082	0.329	0.329	0.000	0.000	0.000	0.000
335	A	412	VAL	0	-0.029	-0.027	15.933	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	413	GLY	0	0.012	0.014	18.799	0.023	0.023	0.000	0.000	0.000	0.000
337	A	414	ASP	-1	-0.759	-0.841	16.680	-0.324	-0.324	0.000	0.000	0.000	0.000
338	A	415	VAL	0	-0.022	-0.031	19.386	0.008	0.008	0.000	0.000	0.000	0.000
339	A	416	ILE	0	0.031	0.027	17.032	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	417	GLU	-1	-0.886	-0.947	20.405	-0.249	-0.249	0.000	0.000	0.000	0.000
341	A	418	SER	0	-0.058	-0.047	22.039	0.024	0.024	0.000	0.000	0.000	0.000
342	A	419	ILE	0	0.002	0.006	18.951	-0.056	-0.056	0.000	0.000	0.000	0.000
343	A	420	GLN	0	-0.010	0.006	21.949	0.049	0.049	0.000	0.000	0.000	0.000
344	A	421	VAL	0	0.047	0.022	22.545	-0.045	-0.045	0.000	0.000	0.000	0.000
345	A	422	VAL	0	-0.080	-0.027	21.458	0.022	0.022	0.000	0.000	0.000	0.000
346	A	423	SER	0	-0.021	-0.024	23.482	0.017	0.017	0.000	0.000	0.000	0.000
347	A	424	GLY	0	0.075	0.040	24.232	-0.029	-0.029	0.000	0.000	0.000	0.000
348	A	425	LEU	0	0.009	0.014	26.227	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	426	GLU	-1	-0.920	-0.973	28.246	-0.247	-0.247	0.000	0.000	0.000	0.000
350	A	427	ASN	0	-0.040	-0.017	25.991	0.033	0.033	0.000	0.000	0.000	0.000
351	A	428	LEU	0	-0.048	-0.006	27.521	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	429	ALA	0	0.009	0.006	29.543	0.017	0.017	0.000	0.000	0.000	0.000
353	A	430	ASN	0	-0.086	-0.058	31.687	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	431	PRO	0	0.024	0.028	31.961	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	432	SER	0	-0.061	-0.057	32.630	0.016	0.016	0.000	0.000	0.000	0.000
356	A	433	TYR	0	-0.067	-0.035	30.111	0.022	0.022	0.000	0.000	0.000	0.000

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