FMO DATABASE

FMODB ID: ZVZRN

Calculation Name: 2F4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RWH8

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4553139.154695
FMO2-HF: Nuclear repulsion	4430967.487945
FMO2-HF: Total energy	-122171.66675
FMO2-MP2: Total energy	-122533.083143

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-18.143	-9.478	4.656	-4.84	-8.482	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.022

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	ARG	1	0.888	0.920	2.897	-4.087	-0.988	0.256	-1.761	-1.594	0.001
4	A	5	THR	0	-0.010	-0.017	5.623	-0.060	-0.060	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.892	-0.943	2.422	-3.950	-1.567	1.095	-1.498	-1.980	-0.010
6	A	7	LEU	0	0.015	0.011	2.295	-1.362	-0.424	2.081	-0.675	-2.344	-0.004
7	A	8	LEU	0	-0.002	-0.002	3.891	0.371	0.564	0.012	-0.031	-0.173	0.000
8	A	9	ALA	0	-0.025	-0.007	6.397	0.276	0.276	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.973	-0.968	4.812	-2.939	-2.789	-0.001	-0.006	-0.144	0.000
10	A	11	GLU	-1	-0.954	-0.973	8.550	-0.470	-0.470	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.127	-0.092	10.714	0.166	0.166	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.030	-0.009	12.715	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.931	0.974	14.357	0.433	0.433	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.761	0.863	15.921	0.260	0.260	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.877	-0.942	18.544	-0.334	-0.334	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.042	-0.026	21.356	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.017	-0.012	24.451	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.849	-0.928	27.463	-0.141	-0.141	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.078	-0.045	25.371	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.016	0.035	23.789	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.887	0.934	20.408	0.209	0.209	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.056	0.035	18.699	0.021	0.021	0.000	0.000	0.000	0.000
23	A	24	ARG	1	1.015	1.021	15.466	0.223	0.223	0.000	0.000	0.000	0.000
24	A	39	LEU	0	0.057	0.024	25.460	0.000	0.000	0.000	0.000	0.000	0.000
25	A	40	ALA	0	0.056	0.012	26.413	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	41	ARG	1	0.869	0.933	20.589	0.225	0.225	0.000	0.000	0.000	0.000
27	A	42	ILE	0	0.036	0.013	21.044	0.001	0.001	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.014	0.005	23.364	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.947	0.972	26.428	0.112	0.112	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.022	0.003	20.051	0.007	0.007	0.000	0.000	0.000	0.000
31	A	46	ALA	0	-0.005	0.012	24.084	0.003	0.003	0.000	0.000	0.000	0.000
32	A	47	VAL	0	-0.008	-0.006	19.261	0.005	0.005	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.022	0.016	21.869	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	49	PRO	0	0.050	0.024	22.628	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	50	ALA	0	0.005	-0.001	23.571	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	51	TYR	0	-0.034	-0.016	18.855	0.004	0.004	0.000	0.000	0.000	0.000
37	A	52	GLN	0	0.061	0.019	17.791	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.845	-0.927	12.319	-0.525	-0.525	0.000	0.000	0.000	0.000
39	A	54	VAL	0	-0.064	-0.029	13.689	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	55	TYR	0	0.043	0.037	11.146	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.074	-0.068	13.949	0.046	0.046	0.000	0.000	0.000	0.000
42	A	57	SER	0	0.037	0.003	15.251	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	58	PRO	0	-0.010	-0.007	15.253	0.051	0.051	0.000	0.000	0.000	0.000
44	A	59	ASP	-1	-0.805	-0.897	16.834	-0.185	-0.185	0.000	0.000	0.000	0.000
45	A	60	ALA	0	-0.107	-0.057	18.624	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.861	-0.934	19.543	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	62	ASN	0	0.028	0.043	14.180	0.047	0.047	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.839	-0.917	15.842	-0.116	-0.116	0.000	0.000	0.000	0.000
49	A	64	LEU	0	-0.047	-0.017	11.364	0.029	0.029	0.000	0.000	0.000	0.000
50	A	65	GLN	0	-0.017	-0.025	14.973	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	66	ALA	0	-0.002	-0.006	15.730	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	67	PHE	0	0.011	0.005	9.181	0.069	0.069	0.000	0.000	0.000	0.000
53	A	68	GLY	0	0.053	0.034	14.230	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.880	0.941	10.236	0.340	0.340	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.769	-0.876	16.197	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.036	0.002	19.727	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	72	ALA	0	-0.008	0.006	21.243	0.008	0.008	0.000	0.000	0.000	0.000
58	A	73	GLY	0	0.019	0.010	17.477	0.011	0.011	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.846	0.933	16.001	0.046	0.046	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.034	0.026	10.061	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	76	GLN	0	-0.081	-0.043	14.591	0.052	0.052	0.000	0.000	0.000	0.000
62	A	77	TYR	0	0.024	0.001	11.441	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.915	0.967	16.875	0.161	0.161	0.000	0.000	0.000	0.000
64	A	79	TYR	0	0.027	0.000	16.020	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	80	HIS	0	0.072	0.045	19.689	0.011	0.011	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.011	-0.009	21.657	0.013	0.013	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.801	-0.908	24.035	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	83	PHE	0	-0.093	-0.064	20.385	0.015	0.015	0.000	0.000	0.000	0.000
69	A	84	VAL	0	-0.102	-0.040	23.881	0.008	0.008	0.000	0.000	0.000	0.000
70	A	85	GLN	0	-0.013	0.004	26.292	0.008	0.008	0.000	0.000	0.000	0.000
71	A	86	ALA	0	-0.005	-0.009	29.261	0.004	0.004	0.000	0.000	0.000	0.000
72	A	87	GLY	0	-0.037	-0.014	30.710	0.001	0.001	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.033	0.028	28.298	0.001	0.001	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.038	-0.001	23.757	0.000	0.000	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.949	0.970	28.207	0.017	0.017	0.000	0.000	0.000	0.000
76	A	91	LYS	1	0.940	0.950	27.686	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	92	TRP	0	0.139	0.053	26.408	0.004	0.004	0.000	0.000	0.000	0.000
78	A	93	GLN	0	0.058	0.060	25.531	0.004	0.004	0.000	0.000	0.000	0.000
79	A	94	ARG	1	0.812	0.889	21.846	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.017	-0.017	21.573	0.003	0.003	0.000	0.000	0.000	0.000
81	A	96	THR	0	0.006	0.006	21.088	0.012	0.012	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.850	0.918	19.003	0.093	0.093	0.000	0.000	0.000	0.000
83	A	98	PHE	0	-0.033	-0.018	16.995	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	99	ALA	0	0.020	0.005	16.262	0.018	0.018	0.000	0.000	0.000	0.000
85	A	100	GLY	0	0.004	-0.002	15.518	0.018	0.018	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.014	0.011	12.498	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.039	-0.020	11.546	0.054	0.054	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.045	0.034	10.407	0.143	0.143	0.000	0.000	0.000	0.000
89	A	104	THR	0	0.066	0.025	6.337	0.160	0.160	0.000	0.000	0.000	0.000
90	A	105	LEU	0	-0.005	0.006	6.900	0.244	0.244	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.839	0.922	8.820	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	107	VAL	0	0.033	0.032	2.577	-0.363	0.217	0.878	-0.297	-1.162	0.000
93	A	108	ALA	0	0.035	0.021	4.493	2.004	2.147	-0.001	-0.035	-0.107	0.000
94	A	109	THR	0	-0.010	-0.016	6.126	0.342	0.342	0.000	0.000	0.000	0.000
95	A	110	THR	0	-0.041	-0.037	5.889	-0.463	-0.463	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.004	0.019	3.065	-2.329	-1.255	0.337	-0.524	-0.887	0.006
97	A	112	ASP	-1	-0.747	-0.851	4.922	-0.186	-0.081	-0.001	-0.013	-0.091	0.000
98	A	113	LEU	0	-0.082	-0.058	8.288	-0.450	-0.450	0.000	0.000	0.000	0.000
99	A	114	ARG	1	0.926	0.970	5.692	-2.227	-2.227	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.025	0.044	9.375	-0.217	-0.217	0.000	0.000	0.000	0.000
101	A	116	SER	0	0.022	0.005	10.947	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.038	0.020	14.524	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	118	LEU	0	0.042	0.016	16.712	0.063	0.063	0.000	0.000	0.000	0.000
104	A	119	PRO	0	0.109	0.083	13.461	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.055	0.003	15.507	0.052	0.052	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.784	0.836	7.930	-0.549	-0.549	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.833	0.956	12.328	-0.592	-0.592	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.011	-0.001	13.229	0.007	0.007	0.000	0.000	0.000	0.000
109	A	124	MET	0	-0.008	-0.003	14.524	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.027	0.039	11.207	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.007	-0.005	13.051	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	127	MET	0	-0.047	-0.018	15.874	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	128	THR	0	0.015	-0.012	13.886	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	129	ARG	1	0.878	0.935	9.418	-1.202	-1.202	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.001	0.011	15.853	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	131	LEU	0	-0.079	-0.040	18.659	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	132	HIS	0	-0.021	-0.008	15.180	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	133	VAL	0	0.027	0.018	17.515	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	134	ALA	0	-0.014	-0.003	20.123	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	135	ARG	1	0.845	0.919	22.419	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	136	PHE	0	0.027	0.016	23.191	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.862	0.930	24.473	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	138	VAL	0	0.050	0.035	22.342	0.010	0.010	0.000	0.000	0.000	0.000
124	A	149	THR	0	-0.050	-0.015	35.734	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	150	TYR	0	-0.068	-0.050	31.145	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	151	GLY	0	0.032	0.005	28.633	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.057	0.029	21.036	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	153	SER	0	-0.010	-0.015	23.939	0.003	0.003	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.046	-0.027	25.138	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.026	0.031	26.111	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	156	ARG	1	0.910	0.948	28.693	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	157	GLN	0	0.033	-0.010	28.240	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.954	0.986	30.637	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	159	HIS	0	-0.082	-0.031	30.355	0.000	0.000	0.000	0.000	0.000	0.000
135	A	160	VAL	0	-0.008	0.001	26.289	0.004	0.004	0.000	0.000	0.000	0.000
136	A	161	VAL	0	0.037	0.030	29.668	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.027	-0.020	26.214	0.009	0.009	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.902	-0.952	28.940	0.153	0.153	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.061	0.041	28.717	0.003	0.003	0.000	0.000	0.000	0.000
140	A	165	ASN	0	0.003	-0.029	23.981	0.027	0.027	0.000	0.000	0.000	0.000
141	A	166	THR	0	-0.023	0.004	24.389	0.022	0.022	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.008	0.010	23.379	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	168	THR	0	0.029	0.006	26.338	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	169	PHE	0	-0.012	-0.023	23.587	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	170	ARG	1	0.937	0.955	29.334	-0.121	-0.121	0.000	0.000	0.000	0.000
146	A	171	PHE	0	-0.044	-0.024	28.655	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	172	LYS	1	0.916	0.977	33.772	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	173	GLY	0	0.090	0.033	33.292	0.004	0.004	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.966	0.965	33.260	-0.074	-0.074	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.030	0.001	35.136	0.001	0.001	0.000	0.000	0.000	0.000
151	A	176	GLY	0	0.029	0.022	37.908	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	177	VAL	0	-0.036	0.011	34.767	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	SER	0	0.018	0.007	35.816	0.007	0.007	0.000	0.000	0.000	0.000
154	A	179	GLN	0	-0.045	-0.025	29.866	0.010	0.010	0.000	0.000	0.000	0.000
155	A	180	HIS	0	0.085	0.048	31.930	0.000	0.000	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.799	0.896	26.710	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.027	0.025	27.470	0.003	0.003	0.000	0.000	0.000	0.000
158	A	183	THR	0	-0.029	-0.007	21.164	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	184	SER	0	0.064	0.028	23.457	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.800	-0.905	17.411	0.513	0.513	0.000	0.000	0.000	0.000
161	A	186	ARG	1	1.012	1.018	19.592	-0.344	-0.344	0.000	0.000	0.000	0.000
162	A	187	THR	0	-0.057	-0.035	15.046	0.009	0.009	0.000	0.000	0.000	0.000
163	A	188	LEU	0	-0.019	-0.002	17.836	0.014	0.014	0.000	0.000	0.000	0.000
164	A	189	ALA	0	0.040	0.017	19.212	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.004	0.002	19.470	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	191	ASN	0	-0.055	-0.039	15.392	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	192	MET	0	-0.031	-0.007	19.693	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	193	GLN	0	0.037	0.007	22.851	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.974	0.996	17.875	-0.425	-0.425	0.000	0.000	0.000	0.000
170	A	195	LEU	0	-0.069	-0.040	20.870	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.063	-0.040	23.945	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	197	ASP	-1	-0.856	-0.902	26.086	0.196	0.196	0.000	0.000	0.000	0.000
173	A	198	LEU	0	-0.094	-0.035	23.514	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	199	PRO	0	0.042	0.027	28.027	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.039	0.053	30.156	0.007	0.007	0.000	0.000	0.000	0.000
176	A	201	PRO	0	-0.036	-0.042	31.987	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	202	TRP	0	-0.044	-0.039	28.187	0.003	0.003	0.000	0.000	0.000	0.000
178	A	203	LEU	0	0.032	0.024	24.818	0.002	0.002	0.000	0.000	0.000	0.000
179	A	204	PHE	0	0.040	0.002	21.141	0.013	0.013	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.015	-0.006	23.021	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	206	THR	0	-0.068	-0.047	18.707	0.027	0.027	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.007	-0.008	20.493	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.838	-0.912	20.429	0.196	0.196	0.000	0.000	0.000	0.000
184	A	209	ALA	0	-0.034	-0.034	21.182	0.002	0.002	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.011	0.015	22.689	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	211	GLY	0	0.003	0.009	25.457	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	212	GLY	0	-0.051	-0.023	26.964	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	213	GLU	-1	-0.939	-0.958	24.316	0.107	0.107	0.000	0.000	0.000	0.000
189	A	214	ARG	1	0.936	0.951	24.324	-0.128	-0.128	0.000	0.000	0.000	0.000
190	A	215	ARG	1	0.823	0.888	19.464	-0.196	-0.196	0.000	0.000	0.000	0.000
191	A	216	ARG	1	0.899	0.945	23.811	-0.122	-0.122	0.000	0.000	0.000	0.000
192	A	217	ILE	0	0.009	0.022	18.735	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	218	HIS	0	0.011	-0.001	22.149	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	219	SER	0	0.018	-0.007	22.265	0.011	0.011	0.000	0.000	0.000	0.000
195	A	220	THR	0	0.018	0.008	22.361	0.005	0.005	0.000	0.000	0.000	0.000
196	A	221	GLU	-1	-0.757	-0.847	18.232	0.192	0.192	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.046	0.011	17.061	0.006	0.006	0.000	0.000	0.000	0.000
198	A	223	ASN	0	-0.014	-0.027	17.661	0.019	0.019	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.012	0.006	17.832	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	225	TYR	0	-0.023	-0.032	9.550	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.005	-0.008	13.433	0.001	0.001	0.000	0.000	0.000	0.000
202	A	227	ARG	1	0.923	0.972	14.906	0.033	0.033	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.846	-0.890	8.876	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.016	-0.017	9.120	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	230	ILE	0	-0.020	-0.009	10.849	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	231	GLY	0	0.016	0.044	13.618	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	232	PRO	0	-0.012	-0.004	14.809	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	233	PHE	0	-0.033	-0.014	15.835	0.018	0.018	0.000	0.000	0.000	0.000
209	A	234	THR	0	-0.008	-0.017	18.154	0.009	0.009	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.079	0.013	20.138	0.011	0.011	0.000	0.000	0.000	0.000
211	A	236	LYS	1	0.916	0.967	21.133	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	237	ASP	-1	-0.723	-0.839	20.073	0.049	0.049	0.000	0.000	0.000	0.000
213	A	238	PHE	0	0.079	0.046	15.532	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	239	ARG	1	0.797	0.899	21.181	-0.115	-0.115	0.000	0.000	0.000	0.000
215	A	240	THR	0	-0.036	-0.016	24.653	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	241	TRP	0	0.072	0.049	19.970	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	242	GLY	0	0.041	0.019	23.302	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	GLY	0	-0.019	-0.024	24.085	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	244	THR	0	-0.001	-0.007	26.301	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	245	LEU	0	0.035	0.022	22.089	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	246	LEU	0	-0.010	0.012	26.117	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	247	ALA	0	-0.028	-0.030	28.331	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.010	-0.010	28.416	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	249	GLU	-1	-0.844	-0.916	25.424	0.127	0.127	0.000	0.000	0.000	0.000
225	A	250	TYR	0	-0.008	-0.002	30.016	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	251	LEU	0	-0.036	-0.037	33.266	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	252	ALA	0	0.002	0.004	31.890	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.051	-0.024	30.638	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.072	-0.027	35.011	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	255	GLY	0	0.068	0.057	37.451	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	256	THR	0	-0.040	-0.022	38.784	0.000	0.000	0.000	0.000	0.000	0.000
232	A	257	GLU	-1	-0.923	-0.961	40.884	0.036	0.036	0.000	0.000	0.000	0.000
233	A	258	SER	0	0.005	0.000	44.460	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	259	SER	0	0.020	0.024	47.466	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	260	GLU	-1	-0.792	-0.906	46.853	0.020	0.020	0.000	0.000	0.000	0.000
236	A	261	ARG	1	0.894	0.943	46.922	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	262	GLN	0	0.008	-0.011	46.747	0.000	0.000	0.000	0.000	0.000	0.000
238	A	263	ALA	0	0.112	0.059	42.866	0.003	0.003	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.963	0.964	42.528	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	265	LYS	1	0.877	0.938	43.575	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	266	VAL	0	0.123	0.081	39.446	0.002	0.002	0.000	0.000	0.000	0.000
242	A	267	LEU	0	-0.030	-0.004	37.911	0.004	0.004	0.000	0.000	0.000	0.000
243	A	268	VAL	0	-0.093	-0.052	39.224	0.003	0.003	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.911	-0.952	40.673	0.050	0.050	0.000	0.000	0.000	0.000
245	A	270	CYS	0	-0.015	0.016	34.989	0.006	0.006	0.000	0.000	0.000	0.000
246	A	271	VAL	0	-0.038	-0.027	35.754	0.005	0.005	0.000	0.000	0.000	0.000
247	A	272	LYS	1	0.912	0.957	36.551	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	273	PHE	0	0.042	0.036	31.716	0.003	0.003	0.000	0.000	0.000	0.000
249	A	274	VAL	0	0.042	0.022	30.716	0.006	0.006	0.000	0.000	0.000	0.000
250	A	275	ALA	0	-0.072	-0.044	32.589	0.005	0.005	0.000	0.000	0.000	0.000
251	A	276	ASP	-1	-0.943	-0.969	34.538	0.093	0.093	0.000	0.000	0.000	0.000
252	A	277	ASP	-1	-0.681	-0.800	28.842	0.141	0.141	0.000	0.000	0.000	0.000
253	A	278	LEU	0	-0.066	-0.040	27.802	0.009	0.009	0.000	0.000	0.000	0.000
254	A	279	GLY	0	0.036	0.016	30.853	0.002	0.002	0.000	0.000	0.000	0.000
255	A	280	ASN	0	-0.075	-0.037	31.292	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	281	THR	0	0.080	0.037	35.248	0.000	0.000	0.000	0.000	0.000	0.000
257	A	282	PRO	0	0.102	0.031	37.240	0.001	0.001	0.000	0.000	0.000	0.000
258	A	283	ALA	0	0.024	0.021	38.220	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	284	VAL	0	0.011	0.004	34.185	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	285	THR	0	0.003	-0.013	32.874	0.002	0.002	0.000	0.000	0.000	0.000
261	A	286	ARG	1	1.011	1.012	33.755	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	287	GLY	0	-0.014	0.012	35.713	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	288	SER	0	-0.087	-0.069	31.851	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	289	TYR	0	-0.125	-0.056	28.197	0.004	0.004	0.000	0.000	0.000	0.000
265	A	290	ILE	0	0.036	0.024	29.129	0.003	0.003	0.000	0.000	0.000	0.000
266	A	291	CYS	0	-0.088	-0.024	28.598	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	292	PRO	0	0.014	-0.003	30.654	0.002	0.002	0.000	0.000	0.000	0.000
268	A	293	VAL	0	0.109	0.058	30.987	0.000	0.000	0.000	0.000	0.000	0.000
269	A	294	ILE	0	0.014	-0.006	29.620	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	295	PHE	0	-0.074	-0.043	32.741	0.001	0.001	0.000	0.000	0.000	0.000
271	A	296	ASP	-1	-0.885	-0.941	36.084	0.017	0.017	0.000	0.000	0.000	0.000
272	A	297	ARG	1	0.812	0.894	32.729	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	298	TYR	0	0.006	0.006	36.376	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	299	LEU	0	-0.091	-0.059	37.823	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	300	ASP	-1	-0.905	-0.937	39.408	0.011	0.011	0.000	0.000	0.000	0.000
276	A	301	GLY	0	-0.030	-0.016	40.432	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	302	LYS	1	0.841	0.932	35.298	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	303	VAL	0	-0.001	-0.025	33.557	0.003	0.003	0.000	0.000	0.000	0.000
279	A	304	LEU	0	-0.003	-0.026	26.944	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	305	ASP	-1	-0.834	-0.907	29.442	0.055	0.055	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.873	-0.926	30.939	0.027	0.027	0.000	0.000	0.000	0.000
282	A	307	TYR	0	-0.084	-0.061	28.349	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	308	GLU	-1	-0.828	-0.901	26.517	0.055	0.055	0.000	0.000	0.000	0.000
284	A	309	PRO	0	-0.034	-0.008	23.227	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	310	ARG	1	0.965	0.966	26.334	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	311	THR	0	-0.049	-0.027	26.955	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	312	GLU	-1	-0.850	-0.935	21.474	-0.065	-0.065	0.000	0.000	0.000	0.000
288	A	313	ARG	1	0.998	1.008	22.343	0.076	0.076	0.000	0.000	0.000	0.000
289	A	314	GLN	0	-0.026	-0.011	21.890	0.003	0.003	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.917	-0.968	19.594	0.051	0.051	0.000	0.000	0.000	0.000
291	A	316	ALA	0	0.051	0.034	18.228	0.009	0.009	0.000	0.000	0.000	0.000
292	A	317	GLU	-1	-0.994	-1.003	17.065	-0.069	-0.069	0.000	0.000	0.000	0.000
293	A	318	LEU	0	-0.138	-0.062	17.640	0.003	0.003	0.000	0.000	0.000	0.000
294	A	319	GLU	-1	-0.842	-0.907	12.519	0.068	0.068	0.000	0.000	0.000	0.000
295	A	320	GLY	0	-0.027	-0.017	12.117	0.004	0.004	0.000	0.000	0.000	0.000
296	A	321	LEU	0	-0.100	-0.052	12.831	0.078	0.078	0.000	0.000	0.000	0.000
297	A	322	THR	0	-0.009	-0.005	16.095	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	323	ARG	1	0.944	0.945	18.679	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	324	SER	0	0.005	-0.018	22.149	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	325	GLU	-1	-0.884	-0.939	17.201	0.226	0.226	0.000	0.000	0.000	0.000
301	A	326	GLY	0	0.058	0.020	20.768	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	327	ALA	0	0.033	0.023	21.348	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	328	LEU	0	-0.016	-0.009	23.677	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	329	LYS	1	0.902	0.954	17.576	0.017	0.017	0.000	0.000	0.000	0.000
305	A	330	ARG	1	0.965	0.995	23.133	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	331	MET	0	-0.015	0.015	25.637	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.054	-0.024	24.438	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	333	GLU	-1	-0.902	-0.967	22.472	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	334	SER	0	-0.068	-0.039	26.923	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	335	GLU	-1	-0.864	-0.928	29.972	0.003	0.003	0.000	0.000	0.000	0.000
311	A	336	ARG	1	0.834	0.922	24.544	0.037	0.037	0.000	0.000	0.000	0.000
312	A	337	THR	0	0.014	0.017	30.645	0.001	0.001	0.000	0.000	0.000	0.000

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