FMO DATABASE

FMODB ID: 721RK

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5132775.735785
FMO2-HF: Nuclear repulsion	4994635.811403
FMO2-HF: Total energy	-138139.924382
FMO2-MP2: Total energy	-138542.639157

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.
-12.648	-8.107	1.207	-2.675	-3.074	-0.003

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 : -0.027 / q_NPA : -0.015

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	-0.040	-0.037	3.773	-0.480	0.893	-0.011	-0.836	-0.527	0.004
4	A	81	LEU	0	-0.009	-0.008	6.682	0.624	0.624	0.000	0.000	0.000	0.000
5	A	82	LEU	0	0.018	0.054	10.087	0.084	0.084	0.000	0.000	0.000	0.000
6	A	83	VAL	0	0.003	-0.003	13.721	0.061	0.061	0.000	0.000	0.000	0.000
7	A	84	ALA	0	0.047	0.007	15.856	0.023	0.023	0.000	0.000	0.000	0.000
8	A	85	ASN	0	0.043	0.026	19.635	0.010	0.010	0.000	0.000	0.000	0.000
9	A	86	PRO	0	0.076	0.049	22.606	0.002	0.002	0.000	0.000	0.000	0.000
10	A	87	VAL	0	-0.056	-0.019	25.666	0.014	0.014	0.000	0.000	0.000	0.000
11	A	88	ILE	0	-0.075	-0.063	25.310	0.012	0.012	0.000	0.000	0.000	0.000
12	A	89	PRO	0	-0.025	-0.011	24.627	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	90	ASP	-1	-0.826	-0.898	24.563	-0.221	-0.221	0.000	0.000	0.000	0.000
14	A	91	VAL	0	-0.037	-0.006	20.593	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	92	SER	0	-0.044	-0.019	18.201	0.009	0.009	0.000	0.000	0.000	0.000
16	A	93	VAL	0	-0.027	-0.028	13.743	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	94	LEU	0	0.027	0.025	9.861	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	95	ILE	0	0.002	-0.002	8.696	0.112	0.112	0.000	0.000	0.000	0.000
19	A	96	SER	0	0.032	0.029	5.040	-0.261	-0.261	0.000	0.000	0.000	0.000
20	A	97	GLY	0	0.031	0.001	3.007	0.859	1.176	0.068	-0.107	-0.277	0.000
21	A	98	PRO	0	0.005	-0.010	2.511	-2.984	-1.169	1.100	-1.389	-1.526	-0.004
22	A	99	PRO	0	0.016	0.014	3.300	-1.250	-0.916	0.020	0.031	-0.386	-0.001
23	A	100	ILE	0	-0.043	0.019	3.933	-0.259	-0.110	0.000	-0.042	-0.107	0.000
24	A	101	LYS	1	1.009	1.005	3.509	-1.162	-0.653	0.031	-0.317	-0.223	-0.002
25	A	102	ASP	-1	-0.843	-0.932	5.759	-1.776	-1.776	0.000	0.000	0.000	0.000
26	A	103	PRO	0	0.091	0.048	6.134	0.498	0.498	0.000	0.000	0.000	0.000
27	A	104	GLU	-1	-0.811	-0.908	9.007	-0.510	-0.510	0.000	0.000	0.000	0.000
28	A	105	ALA	0	-0.064	-0.043	10.393	0.164	0.164	0.000	0.000	0.000	0.000
29	A	106	LEU	0	-0.030	-0.015	8.632	0.164	0.164	0.000	0.000	0.000	0.000
30	A	107	LEU	0	0.029	0.025	12.465	0.109	0.109	0.000	0.000	0.000	0.000
31	A	108	ARG	1	0.883	0.941	12.623	0.523	0.523	0.000	0.000	0.000	0.000
32	A	109	TYR	0	-0.084	-0.064	14.210	0.073	0.073	0.000	0.000	0.000	0.000
33	A	110	ALA	0	-0.007	0.017	16.645	0.039	0.039	0.000	0.000	0.000	0.000
34	A	111	LEU	0	-0.056	0.001	18.423	0.016	0.016	0.000	0.000	0.000	0.000
35	A	112	PRO	0	-0.012	0.000	21.259	0.022	0.022	0.000	0.000	0.000	0.000
36	A	113	ILE	0	0.013	0.008	22.879	0.021	0.021	0.000	0.000	0.000	0.000
37	A	114	ASP	-1	-0.866	-0.918	25.665	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	115	ASN	0	-0.032	-0.044	26.633	0.016	0.016	0.000	0.000	0.000	0.000
39	A	116	LYS	1	0.907	0.929	26.114	0.070	0.070	0.000	0.000	0.000	0.000
40	A	117	ALA	0	0.069	0.049	26.196	0.003	0.003	0.000	0.000	0.000	0.000
41	A	118	ILE	0	-0.008	-0.016	23.088	0.008	0.008	0.000	0.000	0.000	0.000
42	A	119	ARG	1	0.874	0.939	19.617	0.218	0.218	0.000	0.000	0.000	0.000
43	A	120	GLU	-1	-0.944	-0.972	21.578	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	121	VAL	0	-0.075	-0.032	22.594	0.016	0.016	0.000	0.000	0.000	0.000
45	A	122	GLN	0	-0.041	-0.041	15.910	0.017	0.017	0.000	0.000	0.000	0.000
46	A	123	LYS	1	0.953	0.958	16.736	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	124	PRO	0	0.013	0.014	17.599	0.031	0.031	0.000	0.000	0.000	0.000
48	A	125	LEU	0	0.058	0.027	17.939	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	126	GLU	-1	-0.793	-0.871	13.551	-0.208	-0.208	0.000	0.000	0.000	0.000
50	A	127	ASP	-1	-0.836	-0.878	13.383	0.191	0.191	0.000	0.000	0.000	0.000
51	A	128	ILE	0	-0.041	-0.020	15.339	0.063	0.063	0.000	0.000	0.000	0.000
52	A	129	THR	0	-0.028	-0.020	9.792	0.082	0.082	0.000	0.000	0.000	0.000
53	A	130	ASP	-1	-0.769	-0.879	12.360	0.712	0.712	0.000	0.000	0.000	0.000
54	A	131	SER	0	-0.058	-0.014	13.910	0.019	0.019	0.000	0.000	0.000	0.000
55	A	132	LEU	0	-0.026	-0.008	12.980	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	133	LYS	1	0.845	0.916	10.444	-0.902	-0.902	0.000	0.000	0.000	0.000
57	A	134	ILE	0	-0.014	0.011	14.513	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	135	ALA	0	0.028	0.016	18.260	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	136	GLY	0	0.026	-0.002	20.198	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	137	VAL	0	0.000	-0.013	22.248	0.012	0.012	0.000	0.000	0.000	0.000
61	A	138	LYS	1	0.993	1.006	23.511	-0.216	-0.216	0.000	0.000	0.000	0.000
62	A	139	ALA	0	0.000	0.007	18.677	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	140	LEU	0	0.061	0.013	20.520	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	141	ASP	-1	-0.866	-0.896	22.392	0.108	0.108	0.000	0.000	0.000	0.000
65	A	142	SER	0	-0.025	-0.029	19.887	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	143	VAL	0	0.021	0.005	18.216	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	144	GLU	-1	-0.831	-0.883	20.622	0.041	0.041	0.000	0.000	0.000	0.000
68	A	145	ARG	1	0.812	0.892	23.820	-0.138	-0.138	0.000	0.000	0.000	0.000
69	A	146	ASN	0	0.004	-0.008	19.779	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	147	VAL	0	0.035	0.018	21.292	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	148	ARG	1	0.821	0.888	23.323	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	149	GLN	0	-0.016	0.001	24.349	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	150	ALA	0	0.051	0.039	22.294	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	151	SER	0	0.013	-0.022	24.364	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	152	ARG	1	0.908	0.944	27.168	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	153	THR	0	-0.016	-0.007	26.608	0.000	0.000	0.000	0.000	0.000	0.000
77	A	154	LEU	0	0.014	0.014	26.400	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	155	GLN	0	-0.049	-0.017	28.693	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	156	GLN	0	-0.025	-0.024	31.211	0.001	0.001	0.000	0.000	0.000	0.000
80	A	157	GLY	0	0.060	0.018	31.385	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	158	LYS	1	0.888	0.952	32.393	0.050	0.050	0.000	0.000	0.000	0.000
82	A	159	SER	0	0.041	0.014	32.227	0.000	0.000	0.000	0.000	0.000	0.000
83	A	160	ILE	0	-0.003	0.018	27.751	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	161	ILE	0	0.002	-0.006	30.464	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	162	VAL	0	-0.105	-0.061	32.909	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	163	ALA	0	-0.047	-0.036	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	164	GLY	0	0.036	0.006	30.996	0.000	0.000	0.000	0.000	0.000	0.000
88	A	165	PHE	0	-0.012	0.025	27.637	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	166	ALA	0	0.036	0.041	31.490	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	167	GLU	-1	-0.952	-0.997	33.373	-0.143	-0.143	0.000	0.000	0.000	0.000
91	A	168	SER	0	-0.036	-0.002	34.053	0.005	0.005	0.000	0.000	0.000	0.000
92	A	169	LYS	1	0.883	0.957	26.397	0.226	0.226	0.000	0.000	0.000	0.000
93	A	170	LYS	1	0.911	0.970	31.122	0.103	0.103	0.000	0.000	0.000	0.000
94	A	171	ASP	-1	-0.930	-0.964	33.435	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	172	HIS	1	0.829	0.900	25.414	0.208	0.208	0.000	0.000	0.000	0.000
96	A	173	GLY	0	0.099	0.036	28.180	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	174	ASN	0	-0.004	-0.028	28.731	0.000	0.000	0.000	0.000	0.000	0.000
98	A	175	GLU	-1	-0.854	-0.910	27.933	-0.172	-0.172	0.000	0.000	0.000	0.000
99	A	176	MET	0	-0.050	-0.021	22.441	0.001	0.001	0.000	0.000	0.000	0.000
100	A	177	ILE	0	0.031	0.011	25.951	0.002	0.002	0.000	0.000	0.000	0.000
101	A	178	GLU	-1	-0.957	-0.972	27.966	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	179	LYS	1	0.837	0.908	25.116	0.196	0.196	0.000	0.000	0.000	0.000
103	A	180	LEU	0	0.007	0.010	22.403	0.003	0.003	0.000	0.000	0.000	0.000
104	A	181	GLU	-1	-0.871	-0.929	24.763	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	182	ALA	0	-0.027	-0.011	27.654	0.013	0.013	0.000	0.000	0.000	0.000
106	A	183	GLY	0	0.044	0.018	23.467	0.008	0.008	0.000	0.000	0.000	0.000
107	A	184	MET	0	-0.045	-0.009	23.239	0.017	0.017	0.000	0.000	0.000	0.000
108	A	185	GLN	0	-0.008	-0.007	24.659	0.023	0.023	0.000	0.000	0.000	0.000
109	A	186	ASP	-1	-0.896	-0.964	24.139	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	187	MET	0	-0.068	-0.027	19.071	0.012	0.012	0.000	0.000	0.000	0.000
111	A	188	LEU	0	-0.025	-0.002	23.141	0.020	0.020	0.000	0.000	0.000	0.000
112	A	189	LYS	1	0.875	0.965	26.274	0.029	0.029	0.000	0.000	0.000	0.000
113	A	190	ILE	0	0.048	-0.029	21.433	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	191	VAL	0	-0.045	0.026	25.979	0.012	0.012	0.000	0.000	0.000	0.000
115	A	192	GLU	-1	-0.983	-0.982	27.173	0.036	0.036	0.000	0.000	0.000	0.000
116	A	193	ASP	-1	-0.842	-0.936	26.098	0.125	0.125	0.000	0.000	0.000	0.000
117	A	194	ARG	1	0.849	0.924	21.063	-0.203	-0.203	0.000	0.000	0.000	0.000
118	A	195	LYS	1	0.918	0.952	22.811	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	196	ARG	1	0.842	0.921	15.966	-0.399	-0.399	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.920	-0.971	17.037	0.263	0.263	0.000	0.000	0.000	0.000
121	A	198	ALA	0	-0.013	-0.012	17.323	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	199	VAL	0	0.058	0.020	18.948	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	200	ALA	0	0.084	0.039	16.398	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	201	PRO	0	0.030	0.034	12.662	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	202	LYS	1	0.832	0.932	14.736	0.050	0.050	0.000	0.000	0.000	0.000
126	A	203	GLN	0	-0.090	-0.086	12.234	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	204	LYS	1	0.922	0.951	7.576	0.731	0.731	0.000	0.000	0.000	0.000
128	A	205	GLU	-1	-0.828	-0.878	14.219	-0.184	-0.184	0.000	0.000	0.000	0.000
129	A	206	ILE	0	0.031	-0.001	17.699	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	207	LEU	0	0.013	0.015	13.819	0.010	0.010	0.000	0.000	0.000	0.000
131	A	208	LYS	1	0.877	0.950	12.944	0.678	0.678	0.000	0.000	0.000	0.000
132	A	209	TYR	0	-0.047	-0.045	17.805	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	210	VAL	0	0.015	0.011	18.901	0.013	0.013	0.000	0.000	0.000	0.000
134	A	211	GLY	0	0.031	-0.001	18.513	0.002	0.002	0.000	0.000	0.000	0.000
135	A	212	GLY	0	-0.018	-0.016	19.298	0.005	0.005	0.000	0.000	0.000	0.000
136	A	213	ILE	0	-0.061	-0.028	22.413	0.016	0.016	0.000	0.000	0.000	0.000
137	A	214	GLU	-1	-0.802	-0.934	19.872	-0.223	-0.223	0.000	0.000	0.000	0.000
138	A	215	GLU	-1	-0.864	-0.928	19.996	-0.404	-0.404	0.000	0.000	0.000	0.000
139	A	216	ASP	-1	-0.854	-0.914	23.736	-0.203	-0.203	0.000	0.000	0.000	0.000
140	A	217	MET	0	-0.138	-0.041	26.255	0.020	0.020	0.000	0.000	0.000	0.000
141	A	218	VAL	0	0.003	0.000	27.519	0.005	0.005	0.000	0.000	0.000	0.000
142	A	219	ASP	-1	-0.796	-0.897	27.112	-0.234	-0.234	0.000	0.000	0.000	0.000
143	A	220	GLY	0	-0.008	-0.010	29.335	0.008	0.008	0.000	0.000	0.000	0.000
144	A	221	PHE	0	-0.090	-0.060	27.918	0.003	0.003	0.000	0.000	0.000	0.000
145	A	222	PRO	0	-0.089	-0.046	28.105	0.009	0.009	0.000	0.000	0.000	0.000
146	A	223	TYR	0	0.081	0.077	27.763	0.008	0.008	0.000	0.000	0.000	0.000
147	A	224	GLU	-1	-0.912	-0.966	29.383	-0.118	-0.118	0.000	0.000	0.000	0.000
148	A	225	VAL	0	-0.088	-0.059	31.250	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	226	PRO	0	-0.019	-0.015	30.292	0.004	0.004	0.000	0.000	0.000	0.000
150	A	227	GLU	-1	-0.884	-0.940	32.054	-0.108	-0.108	0.000	0.000	0.000	0.000
151	A	228	GLU	-1	-0.968	-0.973	33.734	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	229	TYR	0	0.021	-0.008	29.854	0.001	0.001	0.000	0.000	0.000	0.000
153	A	230	ARG	1	0.878	0.944	33.025	0.108	0.108	0.000	0.000	0.000	0.000
154	A	231	ASN	0	-0.060	-0.045	34.810	0.003	0.003	0.000	0.000	0.000	0.000
155	A	232	MET	0	0.001	0.037	31.217	0.000	0.000	0.000	0.000	0.000	0.000
156	A	233	PRO	0	0.072	0.036	28.980	0.004	0.004	0.000	0.000	0.000	0.000
157	A	234	LEU	0	-0.068	-0.031	28.281	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	235	LEU	0	0.014	0.019	22.628	0.007	0.007	0.000	0.000	0.000	0.000
159	A	236	LYS	1	0.898	0.953	25.909	0.177	0.177	0.000	0.000	0.000	0.000
160	A	237	GLY	0	0.067	0.014	25.535	0.018	0.018	0.000	0.000	0.000	0.000
161	A	238	ARG	1	0.791	0.907	18.493	0.436	0.436	0.000	0.000	0.000	0.000
162	A	239	ALA	0	0.015	0.010	20.874	0.039	0.039	0.000	0.000	0.000	0.000
163	A	240	SER	0	-0.022	-0.004	19.131	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	241	VAL	0	0.022	0.019	17.727	0.071	0.071	0.000	0.000	0.000	0.000
165	A	242	ASP	-1	-0.779	-0.851	17.808	-0.673	-0.673	0.000	0.000	0.000	0.000
166	A	243	MET	0	-0.031	-0.021	13.204	0.085	0.085	0.000	0.000	0.000	0.000
167	A	244	LYS	1	0.815	0.902	16.601	0.292	0.292	0.000	0.000	0.000	0.000
168	A	245	VAL	0	-0.009	-0.016	15.037	0.037	0.037	0.000	0.000	0.000	0.000
169	A	246	LYS	1	0.891	0.944	17.931	0.253	0.253	0.000	0.000	0.000	0.000
170	A	247	ILE	0	-0.044	-0.032	14.171	0.004	0.004	0.000	0.000	0.000	0.000
171	A	248	LYS	1	0.810	0.893	18.317	0.229	0.229	0.000	0.000	0.000	0.000
172	A	249	ASP	-1	-0.959	-0.985	19.809	-0.118	-0.118	0.000	0.000	0.000	0.000
173	A	250	ASN	0	0.028	0.012	15.515	0.063	0.063	0.000	0.000	0.000	0.000
174	A	251	PRO	0	-0.055	0.005	19.872	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	252	ASN	0	-0.060	-0.049	17.380	0.016	0.016	0.000	0.000	0.000	0.000
176	A	253	ILE	0	0.030	0.008	14.176	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	254	GLU	-1	-0.926	-0.957	17.959	-0.174	-0.174	0.000	0.000	0.000	0.000
178	A	255	ASP	-1	-0.884	-0.940	18.238	-0.373	-0.373	0.000	0.000	0.000	0.000
179	A	256	CYS	0	-0.025	0.024	12.484	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	257	VAL	0	0.039	0.023	15.718	0.027	0.027	0.000	0.000	0.000	0.000
181	A	258	PHE	0	0.035	0.013	10.268	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	259	ARG	1	0.848	0.912	13.316	0.776	0.776	0.000	0.000	0.000	0.000
183	A	260	ILE	0	0.002	-0.012	13.115	-0.210	-0.210	0.000	0.000	0.000	0.000
184	A	261	VAL	0	-0.017	0.001	14.427	0.150	0.150	0.000	0.000	0.000	0.000
185	A	262	LEU	0	-0.014	-0.031	15.769	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	263	ASP	-1	-0.752	-0.896	17.659	-0.382	-0.382	0.000	0.000	0.000	0.000
187	A	264	GLY	0	0.035	0.006	19.430	0.019	0.019	0.000	0.000	0.000	0.000
188	A	265	TYR	0	-0.069	-0.029	21.970	0.039	0.039	0.000	0.000	0.000	0.000
189	A	266	ASN	0	-0.063	-0.047	19.961	0.061	0.061	0.000	0.000	0.000	0.000
190	A	267	ALA	0	-0.005	0.000	19.981	0.020	0.020	0.000	0.000	0.000	0.000
191	A	268	PRO	0	0.023	0.020	21.981	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	269	VAL	0	0.019	-0.006	25.333	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	270	THR	0	0.024	0.006	20.874	0.009	0.009	0.000	0.000	0.000	0.000
194	A	271	ALA	0	0.039	0.024	20.999	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	272	GLY	0	-0.015	-0.008	22.219	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	273	ASN	0	-0.055	-0.044	24.754	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	274	PHE	0	0.068	0.034	18.349	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	275	VAL	0	0.050	0.007	22.819	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	276	ASP	-1	-0.766	-0.867	24.417	-0.206	-0.206	0.000	0.000	0.000	0.000
200	A	277	LEU	0	-0.055	-0.032	24.500	0.017	0.017	0.000	0.000	0.000	0.000
201	A	278	VAL	0	-0.046	-0.014	21.804	0.004	0.004	0.000	0.000	0.000	0.000
202	A	279	GLU	-1	-0.853	-0.918	24.904	-0.260	-0.260	0.000	0.000	0.000	0.000
203	A	280	ARG	1	0.777	0.906	28.366	0.194	0.194	0.000	0.000	0.000	0.000
204	A	281	HIS	1	0.796	0.865	27.053	0.271	0.271	0.000	0.000	0.000	0.000
205	A	282	PHE	0	-0.020	-0.002	24.523	0.011	0.011	0.000	0.000	0.000	0.000
206	A	283	TYR	0	0.025	0.002	21.459	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	284	ASP	-1	-0.835	-0.909	22.883	-0.332	-0.332	0.000	0.000	0.000	0.000
208	A	285	GLY	0	-0.043	-0.020	24.116	0.025	0.025	0.000	0.000	0.000	0.000
209	A	286	MET	0	-0.032	0.016	19.811	0.028	0.028	0.000	0.000	0.000	0.000
210	A	287	GLU	-1	-0.909	-0.950	21.377	-0.217	-0.217	0.000	0.000	0.000	0.000
211	A	288	ILE	0	0.030	0.033	14.968	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	289	GLN	0	-0.022	-0.028	17.916	0.059	0.059	0.000	0.000	0.000	0.000
213	A	290	ARG	1	0.850	0.908	10.477	0.098	0.098	0.000	0.000	0.000	0.000
214	A	291	SER	0	-0.041	-0.033	13.492	0.076	0.076	0.000	0.000	0.000	0.000
215	A	292	ASP	-1	-0.814	-0.887	11.735	0.190	0.190	0.000	0.000	0.000	0.000
216	A	293	GLY	0	0.042	0.030	12.255	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	294	PHE	0	-0.052	-0.045	12.535	0.106	0.106	0.000	0.000	0.000	0.000
218	A	295	VAL	0	0.085	0.046	9.904	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	296	VAL	0	-0.060	-0.019	12.615	0.094	0.094	0.000	0.000	0.000	0.000
220	A	297	GLN	0	-0.001	0.007	7.957	0.108	0.108	0.000	0.000	0.000	0.000
221	A	298	THR	0	-0.031	-0.070	13.044	0.067	0.067	0.000	0.000	0.000	0.000
222	A	299	GLY	0	-0.043	0.002	16.376	0.025	0.025	0.000	0.000	0.000	0.000
223	A	300	ASP	-1	-0.957	-0.984	14.753	-0.082	-0.082	0.000	0.000	0.000	0.000
224	A	301	PRO	0	-0.030	-0.006	16.700	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	302	GLU	-1	-0.920	-0.969	19.470	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	303	GLY	0	-0.042	-0.020	23.304	0.018	0.018	0.000	0.000	0.000	0.000
227	A	304	PRO	0	-0.082	-0.044	26.454	0.006	0.006	0.000	0.000	0.000	0.000
228	A	305	ALA	0	0.051	0.043	27.298	0.000	0.000	0.000	0.000	0.000	0.000
229	A	306	GLU	-1	-0.934	-0.972	28.703	0.004	0.004	0.000	0.000	0.000	0.000
230	A	307	GLY	0	-0.007	0.004	31.433	0.005	0.005	0.000	0.000	0.000	0.000
231	A	308	PHE	0	-0.038	-0.034	34.924	0.005	0.005	0.000	0.000	0.000	0.000
232	A	309	ILE	0	-0.018	-0.002	37.969	0.000	0.000	0.000	0.000	0.000	0.000
233	A	310	ASP	-1	-0.889	-0.949	40.646	0.011	0.011	0.000	0.000	0.000	0.000
234	A	311	PRO	0	-0.063	-0.015	41.599	0.000	0.000	0.000	0.000	0.000	0.000
235	A	312	SER	0	0.000	-0.013	38.548	0.001	0.001	0.000	0.000	0.000	0.000
236	A	313	THR	0	-0.054	-0.026	37.368	0.002	0.002	0.000	0.000	0.000	0.000
237	A	314	GLU	-1	-0.848	-0.918	40.737	0.003	0.003	0.000	0.000	0.000	0.000
238	A	315	LYS	1	0.883	0.923	41.402	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	316	THR	0	0.021	0.020	38.536	0.002	0.002	0.000	0.000	0.000	0.000
240	A	317	ARG	1	0.934	0.963	39.416	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	318	THR	0	0.003	0.008	41.266	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	319	VAL	0	0.077	0.055	34.858	0.004	0.004	0.000	0.000	0.000	0.000
243	A	320	PRO	0	-0.032	-0.023	37.439	0.002	0.002	0.000	0.000	0.000	0.000
244	A	321	LEU	0	0.007	0.000	39.165	0.003	0.003	0.000	0.000	0.000	0.000
245	A	322	GLH	0	-0.074	-0.071	37.087	0.002	0.002	0.000	0.000	0.000	0.000
246	A	323	ILE	0	0.075	0.054	34.678	0.002	0.002	0.000	0.000	0.000	0.000
247	A	324	MET	0	-0.112	-0.085	33.043	0.008	0.008	0.000	0.000	0.000	0.000
248	A	325	VAL	0	0.025	0.024	32.095	0.003	0.003	0.000	0.000	0.000	0.000
249	A	326	THR	0	0.026	0.029	32.832	0.001	0.001	0.000	0.000	0.000	0.000
250	A	327	GLY	0	0.019	0.028	29.231	0.005	0.005	0.000	0.000	0.000	0.000
251	A	328	GLU	-1	-0.949	-0.982	27.405	0.110	0.110	0.000	0.000	0.000	0.000
252	A	329	LYS	1	0.936	0.949	28.440	-0.087	-0.087	0.000	0.000	0.000	0.000
253	A	330	THR	0	-0.007	-0.008	28.894	0.008	0.008	0.000	0.000	0.000	0.000
254	A	331	PRO	0	-0.073	-0.038	29.611	0.006	0.006	0.000	0.000	0.000	0.000
255	A	332	PHE	0	0.042	0.023	24.928	0.005	0.005	0.000	0.000	0.000	0.000
256	A	333	TYR	0	-0.011	-0.009	22.202	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	334	GLY	0	0.017	0.018	22.702	0.010	0.010	0.000	0.000	0.000	0.000
258	A	335	SER	0	-0.123	-0.081	21.758	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	336	THR	0	-0.009	-0.016	18.000	0.024	0.024	0.000	0.000	0.000	0.000
260	A	337	LEU	0	0.030	-0.002	16.553	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	338	GLU	-1	-0.839	-0.916	11.234	1.044	1.044	0.000	0.000	0.000	0.000
262	A	339	GLU	-1	-0.827	-0.849	15.301	0.344	0.344	0.000	0.000	0.000	0.000
263	A	340	LEU	0	-0.083	-0.045	18.230	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	341	GLY	0	0.008	0.013	15.630	-0.045	-0.045	0.000	0.000	0.000	0.000
265	A	342	LEU	0	-0.076	-0.040	14.733	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	343	TYR	0	0.031	0.020	9.439	0.069	0.069	0.000	0.000	0.000	0.000
267	A	344	LYS	1	0.839	0.923	10.568	-0.802	-0.802	0.000	0.000	0.000	0.000
268	A	345	ALA	0	-0.006	-0.003	7.599	0.306	0.306	0.000	0.000	0.000	0.000
269	A	346	GLN	0	0.002	0.000	7.263	0.355	0.355	0.000	0.000	0.000	0.000
270	A	347	VAL	0	-0.005	-0.014	8.991	-0.226	-0.226	0.000	0.000	0.000	0.000
271	A	348	VAL	0	-0.012	-0.009	11.491	0.104	0.104	0.000	0.000	0.000	0.000
272	A	349	ILE	0	0.005	0.001	13.687	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	350	PRO	0	0.041	-0.014	17.235	0.008	0.008	0.000	0.000	0.000	0.000
274	A	351	PHE	0	0.053	0.061	20.516	0.015	0.015	0.000	0.000	0.000	0.000
275	A	352	ASN	0	-0.062	-0.049	22.631	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	353	ALA	0	-0.002	0.005	25.609	0.015	0.015	0.000	0.000	0.000	0.000
277	A	354	PHE	0	0.000	-0.006	26.734	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	355	GLY	0	0.025	0.014	28.897	0.006	0.006	0.000	0.000	0.000	0.000
279	A	356	THR	0	-0.045	-0.024	30.321	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	357	MET	0	0.011	-0.015	32.798	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	358	ALA	0	-0.024	0.002	34.793	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	359	MET	0	-0.003	-0.016	35.423	0.002	0.002	0.000	0.000	0.000	0.000
283	A	360	ALA	0	0.023	0.038	34.413	0.003	0.003	0.000	0.000	0.000	0.000
284	A	361	ARG	1	0.887	0.934	36.275	0.038	0.038	0.000	0.000	0.000	0.000
285	A	362	GLU	-1	-0.863	-0.950	35.065	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	363	GLU	-1	-0.973	-0.961	38.951	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	364	PHE	0	-0.089	-0.031	34.293	0.005	0.005	0.000	0.000	0.000	0.000
288	A	365	GLU	-1	-0.903	-0.972	37.399	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	366	ASN	0	-0.041	-0.020	39.380	0.001	0.001	0.000	0.000	0.000	0.000
290	A	367	ASP	-1	-0.896	-0.936	40.409	0.018	0.018	0.000	0.000	0.000	0.000
291	A	368	SER	0	-0.038	-0.054	39.004	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	369	GLY	0	-0.032	0.009	38.721	0.003	0.003	0.000	0.000	0.000	0.000
293	A	370	SER	0	-0.099	-0.055	36.275	0.005	0.005	0.000	0.000	0.000	0.000
294	A	371	SER	0	0.043	0.010	32.344	0.004	0.004	0.000	0.000	0.000	0.000
295	A	372	GLN	0	-0.006	0.003	30.158	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	373	VAL	0	0.005	0.001	27.206	0.005	0.005	0.000	0.000	0.000	0.000
297	A	374	PHE	0	-0.035	-0.018	26.656	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	375	TRP	0	0.001	0.002	21.604	0.003	0.003	0.000	0.000	0.000	0.000
299	A	376	LEU	0	-0.020	-0.015	17.297	0.008	0.008	0.000	0.000	0.000	0.000
300	A	377	LEU	0	0.060	0.057	17.525	0.020	0.020	0.000	0.000	0.000	0.000
301	A	378	LYS	1	0.917	0.976	16.712	0.048	0.048	0.000	0.000	0.000	0.000
302	A	379	GLU	-1	-0.812	-0.924	14.275	-0.231	-0.231	0.000	0.000	0.000	0.000
303	A	380	SER	0	-0.066	-0.035	15.163	0.028	0.028	0.000	0.000	0.000	0.000
304	A	381	GLU	-1	-0.882	-0.949	11.059	-0.542	-0.542	0.000	0.000	0.000	0.000
305	A	382	LEU	0	-0.026	-0.015	15.782	0.045	0.045	0.000	0.000	0.000	0.000
306	A	383	THR	0	0.062	0.038	18.236	-0.051	-0.051	0.000	0.000	0.000	0.000
307	A	384	PRO	0	-0.009	-0.028	20.330	0.025	0.025	0.000	0.000	0.000	0.000
308	A	385	SER	0	-0.013	0.009	23.226	0.017	0.017	0.000	0.000	0.000	0.000
309	A	386	ASN	0	-0.032	-0.019	23.675	0.009	0.009	0.000	0.000	0.000	0.000
310	A	387	SER	0	-0.021	-0.026	26.489	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	388	ASN	0	-0.014	-0.009	29.432	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	389	ILE	0	0.021	0.020	32.039	0.008	0.008	0.000	0.000	0.000	0.000
313	A	390	LEU	0	-0.029	-0.030	29.881	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	391	ASP	-1	-0.855	-0.914	24.962	-0.109	-0.109	0.000	0.000	0.000	0.000
315	A	392	GLY	0	-0.021	0.010	23.182	0.008	0.008	0.000	0.000	0.000	0.000
316	A	393	ARG	1	0.824	0.897	20.426	0.116	0.116	0.000	0.000	0.000	0.000
317	A	394	TYR	0	-0.036	-0.020	17.254	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	395	ALA	0	0.006	0.014	18.537	0.013	0.013	0.000	0.000	0.000	0.000
319	A	396	VAL	0	0.039	0.006	12.928	-0.031	-0.031	0.000	0.000	0.000	0.000
320	A	397	PHE	0	-0.055	-0.028	15.882	0.037	0.037	0.000	0.000	0.000	0.000
321	A	398	GLY	0	0.016	0.018	15.011	0.047	0.047	0.000	0.000	0.000	0.000
322	A	399	TYR	0	0.002	-0.005	10.841	-0.085	-0.085	0.000	0.000	0.000	0.000
323	A	400	VAL	0	-0.027	-0.024	8.984	0.172	0.172	0.000	0.000	0.000	0.000
324	A	401	THR	0	-0.031	-0.024	8.944	-0.425	-0.425	0.000	0.000	0.000	0.000
325	A	402	ASP	-1	-0.893	-0.954	10.931	-0.857	-0.857	0.000	0.000	0.000	0.000
326	A	403	ASN	0	-0.001	-0.001	9.877	0.023	0.023	0.000	0.000	0.000	0.000
327	A	404	GLU	-1	-0.918	-0.983	5.392	-4.005	-4.005	0.000	0.000	0.000	0.000
328	A	405	ASP	-1	-0.920	-0.964	4.530	-3.530	-3.486	-0.001	-0.015	-0.028	0.000
329	A	406	PHE	0	-0.028	-0.019	5.825	0.545	0.545	0.000	0.000	0.000	0.000
330	A	407	LEU	0	0.012	0.010	6.702	0.286	0.286	0.000	0.000	0.000	0.000
331	A	408	ALA	0	-0.043	-0.003	6.110	0.295	0.295	0.000	0.000	0.000	0.000
332	A	409	ASP	-1	-0.913	-0.956	7.932	-0.176	-0.176	0.000	0.000	0.000	0.000
333	A	410	LEU	0	-0.063	-0.019	10.900	0.092	0.092	0.000	0.000	0.000	0.000
334	A	411	LYS	1	0.784	0.859	12.835	0.298	0.298	0.000	0.000	0.000	0.000
335	A	412	VAL	0	0.004	-0.003	15.614	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	413	GLY	0	-0.018	0.001	18.570	0.023	0.023	0.000	0.000	0.000	0.000
337	A	414	ASP	-1	-0.740	-0.834	16.521	-0.297	-0.297	0.000	0.000	0.000	0.000
338	A	415	VAL	0	-0.010	-0.023	19.276	0.003	0.003	0.000	0.000	0.000	0.000
339	A	416	ILE	0	0.024	0.025	16.761	-0.040	-0.040	0.000	0.000	0.000	0.000
340	A	417	GLU	-1	-0.879	-0.949	20.106	-0.243	-0.243	0.000	0.000	0.000	0.000
341	A	418	SER	0	-0.049	-0.037	21.587	0.022	0.022	0.000	0.000	0.000	0.000
342	A	419	ILE	0	0.017	0.018	18.505	-0.057	-0.057	0.000	0.000	0.000	0.000
343	A	420	GLN	0	-0.022	-0.003	21.589	0.045	0.045	0.000	0.000	0.000	0.000
344	A	421	VAL	0	0.061	0.024	22.418	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	422	VAL	0	-0.094	-0.037	21.015	0.024	0.024	0.000	0.000	0.000	0.000
346	A	423	SER	0	-0.021	-0.028	22.738	0.019	0.019	0.000	0.000	0.000	0.000
347	A	424	GLY	0	0.073	0.032	23.920	-0.030	-0.030	0.000	0.000	0.000	0.000
348	A	425	LEU	0	0.027	0.024	25.757	0.004	0.004	0.000	0.000	0.000	0.000
349	A	426	GLU	-1	-0.937	-0.975	27.964	-0.244	-0.244	0.000	0.000	0.000	0.000
350	A	427	ASN	0	-0.049	-0.024	25.734	0.032	0.032	0.000	0.000	0.000	0.000
351	A	428	LEU	0	-0.053	-0.008	27.247	0.002	0.002	0.000	0.000	0.000	0.000
352	A	429	ALA	0	-0.019	-0.009	29.529	0.017	0.017	0.000	0.000	0.000	0.000
353	A	430	ASN	0	-0.076	-0.048	31.994	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	431	PRO	0	0.047	0.037	32.160	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	432	SER	0	-0.084	-0.061	32.230	0.016	0.016	0.000	0.000	0.000	0.000
356	A	433	TYR	0	-0.049	-0.032	29.826	0.021	0.021	0.000	0.000	0.000	0.000

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