FMO DATABASE

FMODB ID: 945L2

Calculation Name: 4RVC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RVC

Chain ID: A

ChEMBL ID:

UniProt ID: U2YAF6

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3063606.771456
FMO2-HF: Nuclear repulsion	2969332.118235
FMO2-HF: Total energy	-94274.653221
FMO2-MP2: Total energy	-94550.58343

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-7.179	0.735	1.85	-4.037	-5.726	-0.011

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.018

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	4	LEU	0	-0.006	-0.003	3.673	-2.735	-1.053	0.010	-0.755	-0.938	0.003
4	A	5	GLU	-1	-0.878	-0.910	1.938	-7.043	-4.110	1.655	-1.970	-2.618	-0.005
5	A	6	VAL	0	0.006	0.004	3.616	0.237	0.361	0.008	-0.048	-0.085	0.000
6	A	7	LYS	1	0.830	0.891	7.119	1.063	1.063	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.801	-0.893	8.926	-0.736	-0.736	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.017	0.012	11.740	0.049	0.049	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.024	-0.056	13.462	0.065	0.065	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.052	0.027	17.216	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.010	0.001	19.298	0.026	0.026	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.014	0.022	22.726	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.060	0.025	25.892	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.051	0.019	26.991	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.024	0.003	27.073	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.046	-0.033	21.582	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.047	-0.035	22.102	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.046	-0.004	16.011	0.020	0.020	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.770	-0.858	18.415	-0.269	-0.269	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.792	-0.854	15.364	-0.260	-0.260	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.003	0.012	12.315	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.007	-0.002	8.977	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.092	-0.049	8.466	0.063	0.063	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.052	0.026	3.952	-0.803	-0.598	0.000	-0.029	-0.176	0.000
25	A	26	VAL	0	-0.009	-0.005	5.381	-0.589	-0.589	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.809	-0.907	3.064	2.782	4.578	0.167	-0.991	-0.971	-0.009
27	A	28	ARG	1	0.888	0.931	4.766	-2.776	-2.703	-0.001	-0.006	-0.065	0.000
28	A	29	GLY	0	-0.003	0.010	6.820	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.868	-0.897	8.463	1.139	1.139	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.049	-0.035	10.629	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.013	-0.002	10.292	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.019	0.004	13.516	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.029	-0.009	14.314	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.006	-0.013	16.549	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.071	0.026	19.603	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.024	0.010	22.206	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.029	0.008	24.261	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.011	0.001	24.761	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.051	-0.010	22.549	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.095	0.036	19.857	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.819	0.927	18.175	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.055	0.025	18.019	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.001	-0.012	19.069	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.002	-0.004	13.470	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.042	0.023	14.610	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.945	0.975	15.699	0.049	0.049	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.025	-0.021	14.252	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.031	0.024	10.160	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.007	0.006	12.511	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.018	0.003	15.183	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.051	-0.031	16.094	0.017	0.017	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.082	-0.036	18.020	0.028	0.028	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.898	-0.944	17.010	-0.363	-0.363	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.040	-0.028	13.157	0.035	0.035	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.830	0.927	16.064	0.193	0.193	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.815	0.880	16.842	0.356	0.356	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.046	0.028	12.882	0.013	0.013	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.059	-0.032	9.104	0.018	0.018	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.008	-0.010	7.639	0.009	0.009	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.093	-0.051	3.942	-0.430	-0.228	0.002	-0.052	-0.152	0.000
61	A	62	ILE	0	0.029	0.014	5.060	0.084	0.175	-0.001	-0.011	-0.078	0.000
62	A	63	ASN	0	-0.016	-0.036	4.239	0.314	0.548	-0.001	-0.060	-0.173	0.000
63	A	64	GLY	0	0.001	0.016	3.336	-0.302	0.146	0.011	-0.104	-0.356	0.000
64	A	65	TYR	0	-0.005	0.004	4.372	0.208	0.334	0.000	-0.011	-0.114	0.000
65	A	66	ARG	1	0.929	0.937	6.045	1.876	1.876	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.006	0.010	9.796	0.118	0.118	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.016	-0.006	13.218	0.063	0.063	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.897	-0.950	11.927	-0.724	-0.724	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.022	0.004	14.517	0.045	0.045	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.040	-0.006	14.673	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.840	-0.908	15.968	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.003	-0.001	12.443	0.045	0.045	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.031	-0.021	8.865	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.902	0.937	11.956	0.207	0.207	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.792	0.891	14.676	0.083	0.083	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.038	-0.008	8.960	0.131	0.131	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.020	-0.005	11.385	0.119	0.119	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.040	0.040	13.297	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.081	-0.078	16.085	0.018	0.018	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.021	-0.007	18.274	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.003	0.007	21.117	0.008	0.008	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.755	-0.843	22.868	0.050	0.050	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.053	-0.055	25.496	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.059	-0.042	27.033	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.008	0.001	25.225	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.033	-0.026	28.018	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.035	0.013	26.628	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.958	-0.986	33.183	0.015	0.015	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.917	-0.964	35.920	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.032	-0.001	32.420	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.029	-0.060	36.009	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.012	-0.009	31.096	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.818	-0.908	32.112	0.061	0.061	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.838	-0.881	32.455	0.033	0.033	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.029	-0.016	29.431	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.001	-0.003	27.478	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.871	0.918	27.360	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.007	0.011	27.185	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.003	-0.002	23.688	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.021	-0.005	23.118	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.001	-0.001	23.576	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.016	0.006	22.565	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.050	-0.043	16.134	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.018	0.009	19.523	0.010	0.010	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.061	-0.020	20.506	0.013	0.013	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.023	-0.032	22.752	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.842	-0.939	25.342	0.080	0.080	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.018	-0.014	27.642	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.863	-0.900	21.227	0.218	0.218	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.042	0.025	25.700	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.888	-0.961	27.580	0.096	0.096	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.820	0.919	23.262	-0.197	-0.197	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.805	0.874	19.104	-0.228	-0.228	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.032	0.033	25.867	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.012	-0.013	28.380	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.045	-0.023	27.356	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.072	0.054	23.901	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.010	0.005	28.087	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.926	0.970	31.615	-0.135	-0.135	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.816	-0.894	26.527	0.187	0.187	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.015	0.003	25.186	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.764	0.863	30.935	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.026	-0.027	31.106	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.873	-0.933	34.735	0.083	0.083	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.906	0.951	36.002	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.928	0.960	36.702	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.072	0.051	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.042	0.018	36.493	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.055	-0.025	38.467	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.069	0.039	37.466	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.011	0.009	33.091	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.068	0.032	35.435	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.000	0.001	37.016	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.036	0.000	34.441	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.047	0.014	37.023	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.853	0.903	29.509	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.108	0.064	32.103	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.085	-0.048	31.886	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.866	0.941	31.449	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.025	-0.008	27.941	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.863	0.926	27.335	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.002	0.010	28.127	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.017	0.032	24.250	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.005	0.014	23.353	0.010	0.010	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.013	-0.010	23.568	0.016	0.016	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.051	-0.037	24.912	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.020	0.016	19.873	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.001	-0.023	18.752	0.016	0.016	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.037	-0.002	21.037	0.017	0.017	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.022	0.002	18.947	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.872	-0.888	17.275	0.345	0.345	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.002	0.021	13.730	0.026	0.026	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.012	-0.011	8.975	0.076	0.076	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.025	0.018	8.465	0.164	0.164	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.001	-0.016	11.027	-0.161	-0.161	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.005	0.000	11.996	0.048	0.048	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.009	-0.011	15.052	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.781	-0.870	18.423	0.080	0.080	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.881	-0.943	21.022	0.067	0.067	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.022	0.027	22.005	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.011	-0.021	22.538	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.017	0.018	27.293	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.026	0.021	29.805	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.070	-0.018	27.182	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.769	-0.857	31.658	0.105	0.105	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.072	0.005	32.007	0.008	0.008	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.021	0.022	31.350	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.036	-0.016	29.955	0.009	0.009	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.010	-0.002	27.202	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	HIS	0	-0.042	-0.023	26.460	0.008	0.008	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.013	0.008	26.255	0.017	0.017	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.009	-0.011	21.886	0.015	0.015	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.020	-0.012	22.116	0.025	0.025	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.822	-0.899	21.525	0.276	0.276	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.750	0.828	21.568	-0.217	-0.217	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.027	-0.012	17.966	0.037	0.037	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.022	-0.014	17.052	0.084	0.084	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.820	-0.878	17.797	0.328	0.328	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.039	-0.021	15.299	0.057	0.057	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.848	0.922	12.754	-0.485	-0.485	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.004	-0.001	13.270	0.100	0.100	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.773	0.869	14.997	-0.386	-0.386	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.024	-0.011	10.990	0.055	0.055	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.010	0.000	9.358	0.247	0.247	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.027	0.012	8.940	0.111	0.111	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.033	-0.030	9.923	-0.171	-0.171	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.018	0.019	11.245	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.001	-0.007	13.042	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.009	-0.003	16.767	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.000	-0.026	18.807	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.022	0.016	22.209	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.040	-0.010	25.032	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.031	0.015	23.323	0.021	0.021	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.050	0.024	24.658	0.016	0.016	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.040	-0.021	23.849	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.010	-0.007	20.529	0.022	0.022	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.810	-0.930	20.714	0.191	0.191	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.890	0.963	22.499	-0.174	-0.174	0.000	0.000	0.000	0.000
199	A	200	TYR	0	0.003	-0.007	19.988	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.068	-0.005	16.572	0.036	0.036	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.778	-0.857	13.376	0.582	0.582	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.075	-0.062	11.707	-0.078	-0.078	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.031	0.007	14.810	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.009	-0.011	11.806	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.016	0.014	15.253	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.024	-0.007	16.044	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	208	HIS	0	0.038	-0.005	19.392	0.009	0.009	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.038	-0.029	22.588	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.068	0.045	21.009	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.801	0.874	18.410	0.157	0.157	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.021	0.009	13.903	0.021	0.021	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.853	0.939	17.386	0.036	0.036	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.052	0.031	18.803	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.888	0.932	11.054	0.043	0.043	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.011	0.024	14.612	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.055	-0.007	15.516	0.015	0.015	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.017	0.006	17.256	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.844	-0.920	20.806	0.174	0.174	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.878	-0.903	17.364	0.233	0.233	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.009	0.003	18.323	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.821	0.896	21.810	-0.184	-0.184	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.875	0.942	22.772	-0.140	-0.140	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.066	-0.042	18.350	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.039	0.027	23.226	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.024	0.008	27.107	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.021	0.017	28.875	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.876	0.889	28.689	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.034	0.022	28.402	0.010	0.010	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.021	0.019	28.661	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.003	-0.020	27.556	0.013	0.013	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.014	-0.029	21.472	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.944	-0.973	25.166	0.077	0.077	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.806	-0.872	28.025	0.080	0.080	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.021	-0.007	24.272	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	236	TYR	0	0.018	0.008	23.658	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.014	0.011	25.880	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.812	-0.885	28.683	0.027	0.027	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.058	-0.022	21.548	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.088	-0.061	25.971	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.727	0.856	28.000	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)