FMO DATABASE

FMODB ID: V5871

Calculation Name: 5B4S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B4S

Chain ID: A

ChEMBL ID:

UniProt ID: O82856

Base Structure: X-ray

Registration Date: 2023-06-21

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4363650.560426
FMO2-HF: Nuclear repulsion	4245081.76843
FMO2-HF: Total energy	-118568.791995
FMO2-MP2: Total energy	-118912.082122

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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	0.405	0.016	-1.266	-1.154	0.004

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	5	GLY	0	0.021	0.016	3.644	-1.728	0.551	0.016	-1.254	-1.041	0.004
4	A	6	VAL	0	-0.013	-0.005	6.209	0.394	0.394	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.003	0.007	9.282	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.015	0.013	12.290	0.030	0.030	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.048	0.020	14.166	0.098	0.098	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.029	-0.032	17.430	0.063	0.063	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.780	-0.861	16.356	-0.439	-0.439	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.032	-0.020	18.353	0.043	0.043	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.748	0.835	15.169	0.447	0.447	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.001	0.004	17.441	0.021	0.021	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.042	-0.002	20.850	0.039	0.039	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.029	-0.021	22.954	0.016	0.016	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.070	-0.022	23.846	0.020	0.020	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.027	-0.022	21.605	0.019	0.019	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.004	0.006	21.870	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.708	-0.844	23.917	-0.243	-0.243	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.812	0.902	26.502	0.206	0.206	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.013	0.018	28.833	0.010	0.010	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.811	0.922	25.822	0.251	0.251	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.857	0.912	29.450	0.175	0.175	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.000	0.017	24.971	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.010	-0.007	25.780	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.040	0.014	19.893	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.016	0.010	20.530	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	29	GLN	0	0.004	0.018	21.041	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.003	-0.017	20.648	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	31	GLN	0	0.000	0.006	15.259	0.022	0.022	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.021	0.007	17.349	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.020	0.009	19.437	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.008	-0.004	16.685	0.013	0.013	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.036	-0.039	15.102	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.049	-0.022	16.040	0.016	0.016	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.846	-0.943	19.162	-0.278	-0.278	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.008	0.013	14.092	0.015	0.015	0.000	0.000	0.000	0.000
37	A	39	TYR	0	0.000	-0.009	15.530	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.041	-0.033	16.701	0.027	0.027	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.793	-0.863	17.281	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.067	-0.035	12.665	0.023	0.023	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.016	0.025	13.471	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.039	-0.026	9.325	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.012	-0.017	12.551	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.068	-0.039	5.905	0.167	0.167	0.000	0.000	0.000	0.000
45	A	47	TYR	0	0.039	-0.004	10.141	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.029	0.003	9.163	0.234	0.234	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.830	-0.901	5.486	-1.844	-1.844	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.008	-0.012	4.060	0.324	0.450	0.000	-0.012	-0.113	0.000
49	A	51	GLY	0	-0.011	0.009	6.825	0.289	0.289	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.068	0.018	8.587	0.093	0.093	0.000	0.000	0.000	0.000
51	A	53	TRP	0	-0.058	-0.043	10.330	0.125	0.125	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.756	0.853	10.454	0.075	0.075	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.036	-0.037	12.305	0.072	0.072	0.000	0.000	0.000	0.000
54	A	56	CYS	0	0.015	-0.011	14.240	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.860	-0.895	17.840	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.018	-0.007	20.358	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.798	-0.895	23.947	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.054	0.034	21.341	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.783	-0.892	24.234	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.055	-0.018	27.557	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.060	-0.024	24.093	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.021	-0.002	22.666	0.008	0.008	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.043	-0.012	26.790	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.014	-0.001	27.248	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.004	-0.018	31.082	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.850	-0.898	31.228	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.065	-0.062	30.094	0.005	0.005	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.868	0.908	27.373	0.081	0.081	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.010	0.026	27.767	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.822	-0.940	22.946	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.018	0.016	20.726	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.009	-0.030	18.239	0.006	0.006	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.006	0.011	15.560	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.037	-0.020	13.878	0.018	0.018	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.022	-0.028	15.589	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.016	0.030	18.809	0.024	0.024	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.030	-0.002	20.687	0.017	0.017	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.006	-0.024	22.573	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.078	-0.060	25.081	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.007	0.006	27.409	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.049	0.030	29.034	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.759	-0.863	25.591	-0.156	-0.156	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.009	0.014	24.650	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.062	0.022	27.127	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.825	-0.900	29.662	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	88	TYR	0	0.032	0.022	20.164	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.004	-0.009	25.827	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.813	0.883	27.380	0.090	0.090	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.833	0.906	28.878	0.137	0.137	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.006	0.006	23.570	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.017	0.003	20.545	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.012	0.008	24.169	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.009	0.007	26.811	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.007	-0.010	22.347	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.018	-0.011	20.211	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.032	-0.006	22.633	0.013	0.013	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.001	0.025	26.024	0.010	0.010	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.811	0.925	28.121	0.076	0.076	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.050	0.009	30.809	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.051	-0.038	32.754	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.023	0.011	31.470	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	THR	0	-0.020	-0.029	33.460	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.062	-0.005	34.233	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.020	0.021	35.690	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.814	-0.902	32.727	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.019	0.019	30.175	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.016	0.014	31.853	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.034	-0.015	34.090	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	TRP	0	0.042	0.009	23.964	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.074	0.035	29.874	0.004	0.004	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.036	-0.005	31.002	0.007	0.007	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.066	-0.031	30.388	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.022	-0.002	25.922	0.007	0.007	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.056	-0.046	27.857	0.009	0.009	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.039	-0.006	30.148	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.052	-0.017	33.073	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.057	0.010	35.300	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.063	0.012	37.866	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.000	0.003	38.887	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.064	-0.029	38.275	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.006	-0.011	31.657	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.050	-0.013	35.770	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.001	-0.031	34.820	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.811	-0.865	35.294	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.826	-0.917	34.556	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.093	-0.048	34.015	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.026	0.006	31.834	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.041	-0.018	28.929	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.724	-0.841	30.373	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	132	PRO	0	-0.007	0.013	30.576	0.003	0.003	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.020	-0.022	33.698	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.033	0.039	36.538	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.019	-0.001	37.474	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.794	0.893	37.166	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.045	0.012	36.679	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.862	0.900	29.967	0.033	0.033	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.000	0.011	31.684	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.779	-0.867	33.533	0.012	0.012	0.000	0.000	0.000	0.000
139	A	141	LYS	1	1.003	0.989	32.608	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.089	-0.059	32.200	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.804	0.898	32.006	0.024	0.024	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.923	0.951	26.224	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.033	0.007	27.762	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.002	-0.004	27.995	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.027	0.018	26.622	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.004	-0.025	23.051	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.866	0.944	23.294	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.037	0.030	24.197	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.003	0.011	19.642	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.030	-0.001	19.786	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.013	-0.006	19.410	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.005	-0.006	15.456	0.010	0.010	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.007	-0.012	15.477	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.030	0.011	17.359	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.010	-0.006	8.553	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.799	-0.874	12.308	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.096	-0.063	13.600	0.008	0.008	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.037	-0.029	15.986	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.063	0.053	8.173	-0.189	-0.189	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.769	-0.880	12.994	-0.502	-0.502	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.857	0.928	14.768	0.172	0.172	0.000	0.000	0.000	0.000
162	A	165	TYR	0	0.042	0.035	14.768	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.024	0.026	12.208	0.010	0.010	0.000	0.000	0.000	0.000
164	A	167	MET	0	-0.027	-0.017	15.538	0.009	0.009	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.053	-0.035	18.847	0.025	0.025	0.000	0.000	0.000	0.000
166	A	169	HIS	0	0.063	0.026	17.018	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.007	-0.024	14.279	0.030	0.030	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.003	0.000	19.890	0.020	0.020	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.027	-0.014	22.533	0.020	0.020	0.000	0.000	0.000	0.000
170	A	173	ILE	0	0.033	0.011	18.572	0.014	0.014	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.826	-0.918	22.976	-0.203	-0.203	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.084	-0.067	25.472	0.027	0.027	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.870	-0.909	26.315	-0.143	-0.143	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.862	0.911	23.571	0.192	0.192	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.030	0.000	25.709	0.006	0.006	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.004	-0.009	27.526	0.013	0.013	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.006	0.000	29.742	0.010	0.010	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.040	0.026	28.321	0.010	0.010	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.026	-0.012	30.159	0.009	0.009	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.015	-0.016	33.082	0.009	0.009	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.002	0.009	34.677	0.008	0.008	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.025	-0.013	32.037	0.007	0.007	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.968	0.986	36.343	0.114	0.114	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.036	-0.010	38.834	0.006	0.006	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.079	-0.033	37.584	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	GLY	0	-0.028	-0.004	41.048	0.003	0.003	0.000	0.000	0.000	0.000
187	A	190	PHE	0	-0.056	-0.024	36.761	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.006	-0.025	36.747	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.016	0.000	35.095	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.014	0.002	31.083	0.005	0.005	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.795	-0.861	30.908	-0.164	-0.164	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.834	0.881	31.378	0.129	0.129	0.000	0.000	0.000	0.000
193	A	196	TYR	0	0.018	0.004	33.082	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	ASN	0	0.029	0.012	25.902	0.013	0.013	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.013	-0.020	29.354	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.003	0.003	27.044	0.003	0.003	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.053	0.017	25.594	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.057	-0.023	25.950	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.011	-0.012	28.491	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.007	-0.001	20.925	0.009	0.009	0.000	0.000	0.000	0.000
201	A	204	GLN	0	0.082	0.053	23.992	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.009	0.003	25.046	0.011	0.011	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.032	0.005	27.571	0.017	0.017	0.000	0.000	0.000	0.000
204	A	207	VAL	0	0.000	0.002	21.419	0.011	0.011	0.000	0.000	0.000	0.000
205	A	208	ASN	0	0.040	0.045	24.820	0.006	0.006	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.032	-0.036	26.157	0.016	0.016	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.031	0.029	28.727	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.007	0.002	30.207	0.010	0.010	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.002	0.003	31.273	0.007	0.007	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.036	0.011	33.424	0.004	0.004	0.000	0.000	0.000	0.000
211	A	214	SER	0	0.026	-0.006	36.711	0.004	0.004	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.033	-0.019	34.874	0.005	0.005	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.008	-0.005	38.166	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.059	-0.031	41.431	0.005	0.005	0.000	0.000	0.000	0.000
215	A	218	PHE	0	0.082	0.018	40.460	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	SER	0	0.065	0.029	42.558	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	SER	0	-0.038	-0.007	45.124	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.027	0.009	43.701	0.003	0.003	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.954	0.975	43.911	0.089	0.089	0.000	0.000	0.000	0.000
220	A	223	SER	0	-0.035	-0.031	46.471	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.045	-0.012	49.634	0.003	0.003	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.038	0.019	49.780	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	ASN	0	0.007	0.004	46.439	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	CYS	0	-0.074	-0.010	37.783	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.032	0.024	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.007	-0.003	46.439	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.037	-0.008	40.940	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.011	-0.007	39.813	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.022	-0.004	41.281	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.789	-0.878	36.399	-0.112	-0.112	0.000	0.000	0.000	0.000
231	A	234	THR	0	0.008	-0.003	36.773	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	236	PHE	0	0.052	0.017	34.314	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.049	0.020	33.476	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.030	-0.011	34.268	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	239	TYR	0	-0.041	-0.042	36.623	0.001	0.001	0.000	0.000	0.000	0.000
236	A	240	LEU	0	-0.009	-0.010	31.609	0.004	0.004	0.000	0.000	0.000	0.000
237	A	241	THR	0	0.023	0.001	31.680	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.748	-0.834	33.554	-0.091	-0.091	0.000	0.000	0.000	0.000
239	A	243	GLN	0	-0.032	-0.026	36.699	0.006	0.006	0.000	0.000	0.000	0.000
240	A	244	TYR	0	-0.011	-0.024	26.728	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.004	0.002	32.097	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.805	0.886	33.680	0.082	0.082	0.000	0.000	0.000	0.000
243	A	247	TRP	0	-0.001	0.002	29.204	0.004	0.004	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.040	0.025	28.330	0.005	0.005	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.872	0.939	32.113	0.087	0.087	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.014	-0.005	34.735	0.008	0.008	0.000	0.000	0.000	0.000
247	A	251	SER	0	0.093	0.050	36.168	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.097	-0.041	37.427	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.157	-0.086	36.516	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	GLY	0	0.027	0.006	32.744	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.943	-0.971	31.578	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.791	-0.866	26.772	-0.120	-0.120	0.000	0.000	0.000	0.000
253	A	257	PRO	0	-0.022	-0.022	29.728	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.901	-0.953	27.415	-0.070	-0.070	0.000	0.000	0.000	0.000
255	A	259	ASN	0	-0.012	-0.028	23.743	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	260	CYS	0	0.017	0.010	26.531	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	261	TRP	0	-0.035	-0.012	20.948	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.823	0.885	22.058	0.210	0.210	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.018	0.017	25.452	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.007	-0.022	28.581	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	265	MET	0	0.017	0.032	21.512	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.021	0.006	25.465	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.011	-0.008	26.332	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.808	-0.887	27.575	-0.137	-0.137	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.031	-0.008	22.352	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	270	TYR	0	0.023	0.002	26.433	0.004	0.004	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.806	0.883	29.425	0.137	0.137	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.896	0.958	26.953	0.169	0.169	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.757	-0.856	25.785	-0.244	-0.244	0.000	0.000	0.000	0.000
270	A	274	PRO	0	0.035	0.039	28.290	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	275	THR	0	-0.046	-0.036	27.941	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	276	MET	0	-0.035	-0.015	24.965	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.049	0.016	23.977	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	278	SER	0	-0.026	-0.011	21.881	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	279	VAL	0	0.097	0.031	15.585	0.025	0.025	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.010	0.001	18.233	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	281	VAL	0	0.008	0.009	19.553	0.018	0.018	0.000	0.000	0.000	0.000
278	A	282	VAL	0	-0.011	0.008	18.447	0.023	0.023	0.000	0.000	0.000	0.000
279	A	283	ASN	0	0.035	0.017	14.942	0.002	0.002	0.000	0.000	0.000	0.000
280	A	284	GLN	0	-0.019	-0.002	18.260	0.041	0.041	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.022	-0.012	21.545	0.027	0.027	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.011	0.011	17.829	0.022	0.022	0.000	0.000	0.000	0.000
283	A	287	ASN	0	-0.047	-0.041	16.973	0.042	0.042	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.063	-0.019	20.938	0.024	0.024	0.000	0.000	0.000	0.000
285	A	289	SER	0	-0.050	-0.034	24.475	0.019	0.019	0.000	0.000	0.000	0.000
286	A	290	TYR	0	-0.093	-0.049	22.758	0.014	0.014	0.000	0.000	0.000	0.000
287	A	291	PRO	0	0.062	0.054	20.401	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	292	GLY	0	-0.001	-0.007	19.256	0.017	0.017	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.017	-0.016	18.182	0.009	0.009	0.000	0.000	0.000	0.000
290	A	294	SER	0	0.012	0.024	21.064	0.021	0.021	0.000	0.000	0.000	0.000
291	A	295	GLY	0	0.079	0.020	24.591	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.872	0.935	27.334	0.087	0.087	0.000	0.000	0.000	0.000
293	A	298	PRO	0	-0.037	-0.014	32.351	0.007	0.007	0.000	0.000	0.000	0.000
294	A	299	THR	0	0.018	-0.001	34.997	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	300	SER	0	-0.070	-0.083	37.718	0.006	0.006	0.000	0.000	0.000	0.000
296	A	301	GLY	0	-0.009	0.003	39.782	0.003	0.003	0.000	0.000	0.000	0.000
297	A	302	ILE	0	0.000	0.006	41.515	0.004	0.004	0.000	0.000	0.000	0.000
298	A	303	LYS	1	0.900	0.959	44.332	0.057	0.057	0.000	0.000	0.000	0.000
299	A	304	TRP	0	-0.017	-0.035	40.385	0.002	0.002	0.000	0.000	0.000	0.000
300	A	305	SER	0	-0.046	-0.040	45.738	0.003	0.003	0.000	0.000	0.000	0.000
301	A	306	LYS	1	0.917	0.968	45.246	0.073	0.073	0.000	0.000	0.000	0.000
302	A	307	ASN	0	0.003	0.024	42.500	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	308	MET	0	0.013	0.016	35.164	0.001	0.001	0.000	0.000	0.000	0.000
304	A	309	SER	0	0.003	0.006	40.441	0.002	0.002	0.000	0.000	0.000	0.000
305	A	310	TRP	0	0.030	0.033	33.061	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	311	GLN	0	-0.015	0.001	34.785	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)