FMO DATABASE

FMODB ID: R8V78

Calculation Name: 3RST-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RST

Chain ID: A

ChEMBL ID:

UniProt ID: O34525

Base Structure: X-ray

Registration Date: 2023-09-23

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2526998.084427
FMO2-HF: Nuclear repulsion	2438761.062967
FMO2-HF: Total energy	-88237.02146
FMO2-MP2: Total energy	-88491.940654

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:56:PRO)

Summations of interaction energy for fragment #1(A:56:PRO)

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.
-2.061	0.388	11.171	-5.83	-7.787	-0.009

Interaction energy analysis for fragmet #1(A:56:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.017

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	58	SER	0	-0.035	-0.005	2.908	-2.540	1.639	0.035	-1.983	-2.230	0.004
4	A	59	LYS	1	0.898	0.948	4.533	0.039	0.069	-0.001	-0.023	-0.006	0.000
5	A	60	ILE	0	0.020	0.010	7.506	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	61	ALA	0	-0.009	-0.002	9.936	0.078	0.078	0.000	0.000	0.000	0.000
7	A	62	VAL	0	-0.002	-0.004	13.290	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	63	LEU	0	-0.034	-0.016	15.873	0.013	0.013	0.000	0.000	0.000	0.000
9	A	64	GLU	-1	-0.833	-0.911	19.472	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	65	VAL	0	0.004	0.012	22.701	0.000	0.000	0.000	0.000	0.000	0.000
11	A	66	SER	0	0.009	-0.003	26.125	0.002	0.002	0.000	0.000	0.000	0.000
12	A	67	GLY	0	0.008	0.002	28.415	0.001	0.001	0.000	0.000	0.000	0.000
13	A	68	THR	0	-0.051	-0.063	31.937	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	69	ILE	0	-0.046	-0.023	30.496	0.000	0.000	0.000	0.000	0.000	0.000
15	A	70	GLN	0	0.011	0.001	33.267	0.001	0.001	0.000	0.000	0.000	0.000
16	A	71	ASP	-1	-0.813	-0.894	34.577	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	72	ASN	0	-0.071	-0.022	35.689	0.003	0.003	0.000	0.000	0.000	0.000
18	A	82	ASP	-1	-0.809	-0.880	34.074	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	83	GLY	0	-0.017	-0.008	31.212	0.003	0.003	0.000	0.000	0.000	0.000
20	A	84	TYR	0	-0.049	-0.026	27.756	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	85	ASN	0	0.020	0.012	29.329	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	86	HIS	0	0.037	0.024	29.015	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	87	ARG	1	0.876	0.905	29.241	0.018	0.018	0.000	0.000	0.000	0.000
24	A	88	THR	0	0.000	-0.003	25.385	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	89	PHE	0	0.034	0.022	23.085	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	90	LEU	0	0.017	0.007	24.226	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	91	LYS	1	0.806	0.889	24.438	0.045	0.045	0.000	0.000	0.000	0.000
28	A	92	ASN	0	0.009	-0.010	20.787	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	93	LEU	0	-0.002	0.011	20.020	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	94	GLU	-1	-0.827	-0.893	20.280	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	95	ARG	1	0.915	0.950	18.720	0.040	0.040	0.000	0.000	0.000	0.000
32	A	96	ALA	0	0.009	0.010	15.909	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	97	LYS	1	0.800	0.903	15.624	0.067	0.067	0.000	0.000	0.000	0.000
34	A	98	ASP	-1	-0.844	-0.925	16.935	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	99	ASP	-1	-0.788	-0.846	12.576	-0.228	-0.228	0.000	0.000	0.000	0.000
36	A	100	LYS	1	0.885	0.911	12.357	0.113	0.113	0.000	0.000	0.000	0.000
37	A	101	THR	0	-0.052	-0.050	8.316	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	102	VAL	0	-0.035	0.002	8.106	-0.195	-0.195	0.000	0.000	0.000	0.000
39	A	103	LYS	1	0.843	0.906	4.981	0.800	0.800	0.000	0.000	0.000	0.000
40	A	104	GLY	0	0.055	0.022	9.996	0.014	0.014	0.000	0.000	0.000	0.000
41	A	105	ILE	0	-0.034	-0.005	12.263	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	106	VAL	0	0.016	0.005	13.971	0.006	0.006	0.000	0.000	0.000	0.000
43	A	107	LEU	0	-0.011	-0.001	16.376	0.011	0.011	0.000	0.000	0.000	0.000
44	A	108	LYS	1	0.860	0.917	19.083	0.006	0.006	0.000	0.000	0.000	0.000
45	A	109	VAL	0	-0.006	0.002	21.762	0.002	0.002	0.000	0.000	0.000	0.000
46	A	110	ASN	0	0.015	0.019	25.480	0.002	0.002	0.000	0.000	0.000	0.000
47	A	111	SER	0	0.023	-0.008	28.329	0.002	0.002	0.000	0.000	0.000	0.000
48	A	112	PRO	0	0.064	0.015	31.310	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	113	GLY	0	-0.023	0.000	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	114	GLY	0	0.022	0.008	34.699	0.001	0.001	0.000	0.000	0.000	0.000
51	A	115	GLY	0	0.006	0.032	36.501	0.000	0.000	0.000	0.000	0.000	0.000
52	A	116	VAL	0	0.029	-0.006	36.097	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	117	TYR	0	-0.060	-0.038	35.231	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	118	GLU	-1	-0.765	-0.892	33.202	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	119	SER	0	-0.021	-0.021	31.739	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	120	ALA	0	0.020	-0.001	31.378	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	121	GLU	-1	-0.858	-0.898	31.005	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	122	ILE	0	-0.012	-0.012	26.344	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	123	HIS	0	-0.018	-0.001	27.049	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	124	LYS	1	0.940	0.966	27.494	0.055	0.055	0.000	0.000	0.000	0.000
61	A	125	LYS	1	0.830	0.906	25.160	0.060	0.060	0.000	0.000	0.000	0.000
62	A	126	LEU	0	0.019	0.009	22.172	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	127	GLU	-1	-0.817	-0.910	22.888	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	128	GLU	-1	-0.878	-0.916	24.232	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	129	ILE	0	0.044	0.019	18.341	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	130	LYS	1	0.840	0.926	19.616	0.085	0.085	0.000	0.000	0.000	0.000
67	A	131	LYS	1	0.921	0.957	20.642	0.074	0.074	0.000	0.000	0.000	0.000
68	A	132	GLU	-1	-0.926	-0.953	21.199	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	133	THR	0	-0.072	-0.057	16.193	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	134	LYS	1	0.855	0.928	16.067	0.152	0.152	0.000	0.000	0.000	0.000
71	A	135	LYS	1	0.802	0.922	13.085	0.229	0.229	0.000	0.000	0.000	0.000
72	A	136	PRO	0	0.001	0.016	13.238	0.028	0.028	0.000	0.000	0.000	0.000
73	A	137	ILE	0	0.009	-0.010	15.613	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	138	TYR	0	-0.057	-0.052	16.207	0.002	0.002	0.000	0.000	0.000	0.000
75	A	139	VAL	0	0.043	0.025	18.586	0.001	0.001	0.000	0.000	0.000	0.000
76	A	140	SER	0	-0.050	-0.019	19.587	0.005	0.005	0.000	0.000	0.000	0.000
77	A	141	MET	0	-0.020	-0.006	21.613	0.005	0.005	0.000	0.000	0.000	0.000
78	A	142	GLY	0	0.014	0.012	25.330	0.004	0.004	0.000	0.000	0.000	0.000
79	A	143	SER	0	-0.050	-0.047	26.602	0.000	0.000	0.000	0.000	0.000	0.000
80	A	144	MET	0	-0.003	0.010	29.863	0.000	0.000	0.000	0.000	0.000	0.000
81	A	145	ALA	0	0.042	0.014	28.442	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	146	ALA	0	0.011	0.031	30.557	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	147	SER	0	0.052	0.031	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	148	GLY	0	0.039	0.012	33.833	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	149	GLY	0	0.047	0.012	30.100	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	150	TYR	0	-0.033	-0.042	29.134	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	151	TYR	0	-0.004	-0.002	30.115	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	152	ILE	0	-0.020	-0.011	26.641	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	153	SER	0	-0.003	-0.017	25.690	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	154	THR	0	-0.075	-0.033	25.805	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	155	ALA	0	0.032	0.026	25.478	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	156	ALA	0	-0.068	-0.025	21.816	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	157	ASP	-1	-0.853	-0.929	19.396	-0.141	-0.141	0.000	0.000	0.000	0.000
94	A	158	LYS	1	0.839	0.909	18.883	0.122	0.122	0.000	0.000	0.000	0.000
95	A	159	ILE	0	-0.010	-0.011	21.328	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	160	PHE	0	0.011	0.002	19.074	0.000	0.000	0.000	0.000	0.000	0.000
97	A	161	ALA	0	0.030	0.015	23.259	0.002	0.002	0.000	0.000	0.000	0.000
98	A	162	THR	0	0.026	0.019	25.559	0.001	0.001	0.000	0.000	0.000	0.000
99	A	163	PRO	0	-0.066	-0.050	27.714	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	164	GLU	-1	-0.855	-0.946	30.296	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	165	THR	0	-0.066	-0.004	28.352	0.000	0.000	0.000	0.000	0.000	0.000
102	A	166	LEU	0	-0.009	0.006	30.886	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	167	THR	0	0.008	-0.038	31.302	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	168	GLY	0	0.023	0.019	33.384	0.002	0.002	0.000	0.000	0.000	0.000
105	A	169	SER	0	0.007	-0.005	35.634	0.000	0.000	0.000	0.000	0.000	0.000
106	A	170	LEU	0	-0.072	-0.019	34.780	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	171	GLY	0	0.041	0.001	38.484	0.001	0.001	0.000	0.000	0.000	0.000
108	A	172	VAL	0	-0.023	-0.015	40.161	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	173	ILE	0	0.010	0.014	42.580	0.001	0.001	0.000	0.000	0.000	0.000
110	A	174	MET	0	-0.003	-0.015	44.673	0.000	0.000	0.000	0.000	0.000	0.000
111	A	175	GLU	-1	-0.944	-0.956	46.146	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	176	SER	0	-0.014	-0.007	49.290	0.000	0.000	0.000	0.000	0.000	0.000
113	A	177	VAL	0	0.016	0.001	52.658	0.000	0.000	0.000	0.000	0.000	0.000
114	A	178	ASN	0	0.026	0.040	55.115	0.000	0.000	0.000	0.000	0.000	0.000
115	A	179	TYR	0	-0.024	-0.006	57.201	0.000	0.000	0.000	0.000	0.000	0.000
116	A	180	SER	0	-0.012	-0.045	60.572	0.001	0.001	0.000	0.000	0.000	0.000
117	A	181	LYS	1	0.883	0.931	63.253	0.006	0.006	0.000	0.000	0.000	0.000
118	A	182	LEU	0	-0.004	0.004	61.161	0.000	0.000	0.000	0.000	0.000	0.000
119	A	183	ALA	0	0.023	0.008	64.062	0.000	0.000	0.000	0.000	0.000	0.000
120	A	184	ASP	-1	-0.866	-0.944	65.758	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	185	LYS	1	0.840	0.919	67.392	0.004	0.004	0.000	0.000	0.000	0.000
122	A	186	LEU	0	-0.057	-0.022	64.528	0.000	0.000	0.000	0.000	0.000	0.000
123	A	187	GLY	0	-0.002	0.021	68.940	0.000	0.000	0.000	0.000	0.000	0.000
124	A	188	ILE	0	-0.050	-0.022	65.148	0.000	0.000	0.000	0.000	0.000	0.000
125	A	189	SER	0	-0.016	-0.013	67.831	0.000	0.000	0.000	0.000	0.000	0.000
126	A	190	PHE	0	0.008	-0.010	61.760	0.000	0.000	0.000	0.000	0.000	0.000
127	A	191	GLU	-1	-0.912	-0.955	66.590	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	192	THR	0	-0.029	-0.013	63.005	0.000	0.000	0.000	0.000	0.000	0.000
129	A	193	ILE	0	0.019	0.018	65.837	0.000	0.000	0.000	0.000	0.000	0.000
130	A	194	LYS	1	0.799	0.877	63.205	0.009	0.009	0.000	0.000	0.000	0.000
131	A	195	SER	0	-0.001	0.000	62.561	0.000	0.000	0.000	0.000	0.000	0.000
132	A	196	GLY	0	0.061	0.021	63.620	0.000	0.000	0.000	0.000	0.000	0.000
133	A	197	ALA	0	0.005	0.003	63.384	0.000	0.000	0.000	0.000	0.000	0.000
134	A	198	HIS	0	-0.009	-0.021	58.667	0.000	0.000	0.000	0.000	0.000	0.000
135	A	199	ALA	0	-0.017	-0.001	58.395	0.000	0.000	0.000	0.000	0.000	0.000
136	A	200	ASP	-1	-0.736	-0.829	58.346	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	201	ILE	0	-0.002	-0.004	54.833	0.000	0.000	0.000	0.000	0.000	0.000
138	A	202	MET	0	-0.027	-0.024	50.995	0.000	0.000	0.000	0.000	0.000	0.000
139	A	203	SER	0	0.002	0.023	55.321	0.000	0.000	0.000	0.000	0.000	0.000
140	A	204	PRO	0	0.042	0.020	55.699	0.000	0.000	0.000	0.000	0.000	0.000
141	A	205	SER	0	-0.060	-0.022	57.673	0.001	0.001	0.000	0.000	0.000	0.000
142	A	206	ARG	1	0.735	0.801	60.752	0.009	0.009	0.000	0.000	0.000	0.000
143	A	207	GLU	-1	-0.816	-0.893	60.944	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	208	MET	0	0.010	0.030	54.312	0.000	0.000	0.000	0.000	0.000	0.000
145	A	209	THR	0	0.031	-0.010	60.165	0.000	0.000	0.000	0.000	0.000	0.000
146	A	210	LYS	1	0.930	0.950	58.580	0.011	0.011	0.000	0.000	0.000	0.000
147	A	211	GLU	-1	-0.836	-0.913	59.773	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	212	GLU	-1	-0.725	-0.830	57.840	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	213	LYS	1	0.884	0.924	55.746	0.009	0.009	0.000	0.000	0.000	0.000
150	A	214	ASN	0	0.025	0.030	54.714	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	215	ILE	0	0.033	0.027	54.019	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	216	MET	0	0.015	0.007	51.610	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	217	GLN	0	-0.072	-0.044	49.954	0.000	0.000	0.000	0.000	0.000	0.000
154	A	218	SER	0	0.000	0.004	49.971	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	219	MET	0	0.003	0.004	47.525	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	220	VAL	0	0.008	0.006	45.831	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	221	ASP	-1	-0.821	-0.908	45.184	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	222	ASN	0	-0.070	-0.055	45.004	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	223	SER	0	-0.036	-0.013	41.382	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	224	TYR	0	-0.049	-0.031	40.496	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	225	GLU	-1	-0.787	-0.882	40.853	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	226	GLY	0	-0.005	0.006	38.988	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	227	PHE	0	-0.026	-0.018	34.244	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	228	VAL	0	0.017	-0.003	36.247	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	229	ASP	-1	-0.854	-0.900	36.216	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	230	VAL	0	0.018	0.016	31.974	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	231	ILE	0	0.013	0.009	32.077	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	232	SER	0	-0.089	-0.052	32.949	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	233	LYS	1	0.832	0.881	31.469	0.044	0.044	0.000	0.000	0.000	0.000
170	A	234	GLY	0	0.000	0.014	28.722	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	235	ARG	1	0.771	0.845	26.140	0.056	0.056	0.000	0.000	0.000	0.000
172	A	236	GLY	0	-0.016	0.013	30.574	0.000	0.000	0.000	0.000	0.000	0.000
173	A	237	MET	0	-0.029	-0.002	32.351	0.003	0.003	0.000	0.000	0.000	0.000
174	A	238	PRO	0	0.031	0.020	35.558	0.000	0.000	0.000	0.000	0.000	0.000
175	A	239	LYS	1	0.957	0.950	38.935	0.036	0.036	0.000	0.000	0.000	0.000
176	A	240	ALA	0	0.000	0.008	40.698	0.001	0.001	0.000	0.000	0.000	0.000
177	A	241	GLU	-1	-0.823	-0.907	39.652	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	242	VAL	0	0.028	0.011	36.672	0.001	0.001	0.000	0.000	0.000	0.000
179	A	243	LYS	1	0.802	0.871	39.365	0.026	0.026	0.000	0.000	0.000	0.000
180	A	244	LYS	1	0.770	0.885	42.771	0.025	0.025	0.000	0.000	0.000	0.000
181	A	245	ILE	0	0.012	0.020	36.867	0.001	0.001	0.000	0.000	0.000	0.000
182	A	246	ALA	0	-0.014	0.012	39.406	0.000	0.000	0.000	0.000	0.000	0.000
183	A	247	ASP	-1	-0.760	-0.844	41.047	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	248	GLY	0	0.009	0.004	41.716	0.001	0.001	0.000	0.000	0.000	0.000
185	A	249	ARG	1	0.829	0.909	40.906	0.017	0.017	0.000	0.000	0.000	0.000
186	A	250	VAL	0	0.001	0.002	38.006	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	251	TYR	0	-0.046	-0.055	35.639	0.001	0.001	0.000	0.000	0.000	0.000
188	A	252	ASP	-1	-0.778	-0.855	34.659	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	253	GLY	0	0.094	0.034	30.786	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	254	ARG	1	0.918	0.959	31.471	0.007	0.007	0.000	0.000	0.000	0.000
191	A	255	GLN	0	-0.074	-0.067	33.230	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	256	ALA	0	0.049	0.026	31.800	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	257	LYS	1	0.852	0.920	26.690	0.041	0.041	0.000	0.000	0.000	0.000
194	A	258	LYS	1	0.872	0.938	31.174	0.018	0.018	0.000	0.000	0.000	0.000
195	A	259	LEU	0	-0.018	-0.005	34.496	0.000	0.000	0.000	0.000	0.000	0.000
196	A	260	ASN	0	0.002	0.018	30.229	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	261	LEU	0	-0.004	0.013	31.430	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	262	VAL	0	0.010	0.020	26.842	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	263	ASP	-1	-0.758	-0.838	23.935	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	264	GLU	-1	-0.919	-0.956	21.976	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	265	LEU	0	-0.063	-0.035	24.774	0.002	0.002	0.000	0.000	0.000	0.000
202	A	266	GLY	0	-0.009	-0.007	22.263	0.000	0.000	0.000	0.000	0.000	0.000
203	A	267	PHE	0	0.017	-0.001	21.669	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	268	TYR	0	0.054	0.013	15.102	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	269	ASP	-1	-0.854	-0.932	16.283	0.034	0.034	0.000	0.000	0.000	0.000
206	A	270	ASP	-1	-0.829	-0.905	15.828	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	271	THR	0	-0.040	-0.018	16.828	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	272	ILE	0	-0.008	-0.006	11.177	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	273	THR	0	-0.036	-0.023	12.018	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	274	ALA	0	-0.009	-0.004	13.000	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	275	MET	0	-0.002	0.020	11.096	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	276	LYS	1	0.893	0.952	6.843	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	277	LYS	1	0.848	0.911	9.943	0.070	0.070	0.000	0.000	0.000	0.000
214	A	278	ASP	-1	-0.797	-0.863	12.579	-0.151	-0.151	0.000	0.000	0.000	0.000
215	A	279	HIS	0	0.046	0.040	10.966	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	280	LYS	1	0.960	0.976	7.657	0.247	0.247	0.000	0.000	0.000	0.000
217	A	281	ASP	-1	-0.855	-0.938	5.776	-0.786	-0.786	0.000	0.000	0.000	0.000
218	A	282	LEU	0	0.046	0.014	5.002	-0.642	-0.584	-0.001	-0.003	-0.054	0.000
219	A	283	LYS	1	0.815	0.926	5.970	0.264	0.264	0.000	0.000	0.000	0.000
220	A	284	ASN	0	-0.042	-0.034	2.054	0.834	-2.219	8.580	-2.260	-3.266	0.003
221	A	285	ALA	0	0.004	0.023	2.395	-0.231	0.809	2.559	-1.553	-2.046	-0.016
222	A	286	SER	0	0.001	0.004	4.061	0.825	1.020	-0.001	-0.008	-0.185	0.000
223	A	287	VAL	0	-0.004	-0.008	6.277	-0.292	-0.292	0.000	0.000	0.000	0.000
224	A	288	ILE	0	-0.015	0.001	9.888	0.070	0.070	0.000	0.000	0.000	0.000
225	A	289	SER	0	0.035	0.008	12.501	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	290	TYR	0	-0.013	-0.021	15.690	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	291	GLU	-1	-0.904	-0.932	19.204	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:PRO)