FMO DATABASE

FMODB ID: ZV3RN

Calculation Name: 3LRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LRA

Chain ID: A

ChEMBL ID:

UniProt ID: Q12959

Base Structure: X-ray

Registration Date: 2023-09-24

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3200510.567004
FMO2-HF: Nuclear repulsion	3099951.912054
FMO2-HF: Total energy	-100558.65495
FMO2-MP2: Total energy	-100857.951071

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.
-6.665	-1.734	0.828	-2.224	-3.535	-0.012

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 : 0.012 / q_NPA : -0.011

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	0.862	0.913	3.706	0.188	1.619	-0.004	-0.479	-0.948	0.003
4	A	5	LYS	1	0.867	0.915	5.114	0.978	1.043	-0.001	-0.006	-0.059	0.000
5	A	6	GLN	0	-0.010	0.002	8.565	0.069	0.069	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.791	-0.872	7.875	-0.394	-0.394	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.014	-0.027	8.478	0.157	0.157	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.009	-0.009	11.096	0.077	0.077	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.788	0.880	13.367	0.073	0.073	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.005	0.004	12.883	0.043	0.043	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.017	-0.001	14.792	0.031	0.031	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.010	0.002	16.969	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.006	-0.002	16.765	0.017	0.017	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.021	-0.003	16.891	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.857	-0.961	20.120	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.882	-0.919	22.643	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.028	0.002	21.896	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.818	0.899	24.215	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.085	-0.053	25.890	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.864	0.941	26.207	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.003	0.006	27.683	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.076	-0.039	31.485	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	GLN	0	0.029	-0.001	34.422	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.028	-0.006	35.513	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.831	-0.897	30.640	0.087	0.087	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.751	-0.898	30.041	0.055	0.055	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.882	0.927	30.098	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.037	-0.017	28.806	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.057	0.047	24.434	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.861	0.920	25.204	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.029	0.003	25.758	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.012	0.013	22.799	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.050	0.021	21.158	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.795	-0.882	20.962	0.025	0.025	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.832	0.910	20.925	-0.089	-0.089	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.059	0.034	15.577	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.025	0.006	17.213	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.064	-0.041	18.990	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.017	-0.003	14.729	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.011	-0.026	11.660	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.049	-0.010	15.387	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.044	-0.015	17.018	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.002	-0.021	16.535	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.016	0.007	16.075	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.034	0.007	10.577	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.008	-0.011	11.825	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.056	0.029	11.680	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.018	-0.006	10.271	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.010	0.008	6.779	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.759	-0.843	6.437	-0.789	-0.789	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.009	-0.009	8.081	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.023	-0.025	2.761	-1.533	0.431	0.817	-1.354	-1.427	-0.013
53	A	54	GLU	-1	-0.878	-0.928	3.523	-3.092	-2.359	0.018	-0.296	-0.455	-0.002
54	A	55	PHE	0	-0.060	-0.041	4.526	-0.124	-0.046	-0.001	-0.003	-0.073	0.000
55	A	56	TYR	0	-0.034	-0.022	7.088	0.130	0.130	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.983	-0.981	3.902	-1.826	-1.574	0.001	-0.049	-0.205	0.000
57	A	58	VAL	0	-0.016	0.017	4.798	0.255	0.334	-0.001	-0.003	-0.074	0.000
58	A	59	THR	0	-0.029	-0.029	4.582	0.009	0.243	-0.001	-0.012	-0.221	0.000
59	A	60	LEU	0	-0.068	-0.042	6.226	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.042	-0.022	8.055	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.834	-0.903	6.676	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.011	-0.014	9.109	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.025	0.009	11.578	0.038	0.038	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.759	0.862	13.811	0.027	0.027	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.031	0.014	10.740	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.829	-0.924	13.707	0.448	0.448	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.047	-0.016	16.152	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.015	-0.003	14.330	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.022	-0.006	11.802	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.018	-0.018	17.943	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.025	0.021	21.710	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.006	-0.010	23.446	0.016	0.016	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.034	0.011	21.833	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.048	-0.009	19.185	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.857	-0.935	18.826	0.302	0.302	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.066	-0.028	20.545	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.034	0.016	22.274	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.029	-0.018	15.401	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.035	-0.027	14.422	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.820	-0.929	17.182	0.286	0.286	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.034	-0.007	19.243	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.006	0.003	13.213	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.048	0.024	15.400	0.068	0.068	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.008	-0.008	17.654	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.001	-0.001	18.485	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.026	0.022	16.944	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.019	0.010	19.828	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.064	-0.042	23.085	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.016	0.004	20.092	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.034	0.028	22.774	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	PRO	0	-0.093	-0.051	24.349	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.065	-0.034	26.546	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.008	0.011	21.419	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.941	-0.961	24.865	0.052	0.052	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.064	-0.068	21.708	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.016	-0.026	21.959	0.018	0.018	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.863	-0.908	16.411	0.037	0.037	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.779	-0.873	17.340	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.019	0.000	17.828	0.024	0.024	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.009	-0.007	15.819	0.028	0.028	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.075	0.042	10.819	0.063	0.063	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.029	-0.024	13.116	0.048	0.048	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.041	-0.042	14.895	0.048	0.048	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.948	-0.957	10.200	0.528	0.528	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.082	-0.022	7.285	0.179	0.179	0.000	0.000	0.000	0.000
106	A	107	PHE	0	-0.053	-0.033	10.773	0.092	0.092	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.014	0.013	13.504	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.844	-0.911	12.073	0.965	0.965	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.849	0.893	8.072	-0.949	-0.949	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.019	0.031	3.957	0.485	0.580	0.000	-0.022	-0.073	0.000
111	A	112	LEU	0	0.074	0.047	6.105	-0.608	-0.608	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.030	-0.027	7.832	-0.135	-0.135	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.003	0.004	8.376	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.019	0.019	6.830	-0.155	-0.155	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.019	0.002	9.154	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.867	0.926	12.378	-0.411	-0.411	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.002	0.005	10.203	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.023	0.010	13.196	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.850	-0.928	14.889	0.080	0.080	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.781	0.908	17.230	-0.137	-0.137	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.017	0.004	14.939	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.119	0.066	18.762	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.100	-0.045	20.609	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.039	0.011	20.602	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.836	-0.904	21.598	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.753	0.857	23.126	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.070	-0.038	26.416	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.012	0.005	26.307	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.017	0.002	28.133	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.010	-0.007	30.319	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.002	0.020	30.408	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.068	-0.045	32.489	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.052	-0.027	33.931	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.013	-0.005	30.353	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.046	0.025	32.090	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.022	-0.019	31.415	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.004	-0.007	29.709	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.039	0.013	31.870	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.026	-0.016	34.551	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.007	0.001	34.383	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.896	-0.944	34.187	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.866	-0.919	37.296	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.030	-0.016	39.720	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.006	-0.011	38.911	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.871	-0.914	40.924	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.875	-0.956	43.222	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.070	-0.046	41.994	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.035	-0.023	41.483	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.104	-0.046	46.100	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.838	0.908	49.027	0.038	0.038	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.014	-0.011	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.072	0.043	46.913	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.025	0.007	49.803	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.009	-0.020	48.338	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.754	-0.867	45.888	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.017	0.024	44.385	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.865	0.932	43.711	0.039	0.039	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.868	-0.909	40.710	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.052	0.030	39.120	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.042	0.021	38.927	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.884	0.965	38.019	0.052	0.052	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.023	-0.021	35.596	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.029	0.008	34.184	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.008	0.001	33.880	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.787	0.897	31.127	0.078	0.078	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.001	0.002	26.484	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.060	0.022	26.145	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.024	-0.006	27.193	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.895	0.945	28.989	0.104	0.104	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.031	0.027	23.546	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.027	0.013	24.810	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.044	-0.025	26.357	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.002	-0.016	24.473	0.007	0.007	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.030	0.028	21.170	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.051	-0.045	23.711	0.010	0.010	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.744	-0.852	26.692	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.024	0.001	21.155	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.017	-0.007	21.567	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.030	-0.009	24.035	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.081	-0.065	26.788	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.834	0.920	23.920	0.045	0.045	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.028	-0.008	23.028	0.006	0.006	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.034	-0.052	13.061	0.013	0.013	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.848	-0.925	18.415	-0.225	-0.225	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.002	0.018	12.278	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.916	-0.953	15.640	-0.211	-0.211	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.025	-0.003	18.565	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.019	-0.005	11.446	0.013	0.013	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.018	-0.011	12.397	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.037	-0.007	16.861	0.030	0.030	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.030	0.020	17.601	0.020	0.020	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.021	0.010	16.412	0.025	0.025	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.048	-0.018	18.961	0.019	0.019	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.047	-0.025	21.429	0.020	0.020	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.030	-0.004	22.514	0.016	0.016	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.786	-0.873	23.081	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.066	0.034	23.017	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.022	0.006	25.771	0.007	0.007	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.802	0.877	28.850	0.073	0.073	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.020	0.016	25.577	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.849	-0.904	29.247	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.944	0.973	31.254	0.047	0.047	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.776	-0.859	31.514	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.045	0.022	30.613	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.053	-0.024	34.104	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.786	0.857	37.005	0.044	0.044	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.007	-0.013	36.338	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.019	0.011	36.369	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.891	-0.933	39.801	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.087	-0.036	40.333	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.003	0.004	39.149	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.779	-0.878	43.239	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.741	0.862	45.547	0.035	0.035	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.012	0.003	44.925	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.042	-0.027	44.540	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.793	0.874	46.480	0.028	0.028	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.062	-0.037	51.326	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.016	0.011	52.325	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.871	-0.919	52.361	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.051	-0.006	47.197	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.001	0.004	50.250	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.034	0.010	45.999	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	GLN	0	0.044	0.003	46.076	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.819	0.913	41.712	0.048	0.048	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.005	0.022	41.410	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	GLN	0	0.064	0.028	41.861	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.059	-0.030	40.034	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.056	0.026	35.309	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.020	-0.021	37.313	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.950	0.961	38.388	0.030	0.030	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.018	0.000	33.042	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.012	-0.003	32.746	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	GLN	0	-0.010	-0.005	34.265	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.031	0.011	33.292	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.869	-0.939	32.917	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	237	PHE	0	-0.007	0.015	26.541	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	CYS	0	0.001	0.000	28.486	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	239	ASN	0	-0.019	-0.017	28.388	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.107	0.058	27.010	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.027	-0.012	23.573	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.775	0.864	23.597	0.041	0.041	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.899	-0.938	24.383	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.014	-0.009	19.568	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	TYR	0	-0.045	-0.042	19.281	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.916	-0.970	20.000	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.047	-0.028	19.512	0.009	0.009	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.009	0.008	14.556	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.031	-0.034	16.036	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.826	-0.887	18.328	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.102	-0.070	14.207	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.001	-0.004	10.909	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.852	-0.875	13.174	-0.227	-0.227	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.023	0.013	13.390	-0.058	-0.058	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.133	-0.086	15.729	0.024	0.024	0.000	0.000	0.000	0.000

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