FMO DATABASE

FMODB ID: 3QVKL

Calculation Name: 4AKR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AKR

Chain ID: A

ChEMBL ID:

UniProt ID: P13022

Base Structure: X-ray

Registration Date: 2023-06-19

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3262724.713107
FMO2-HF: Nuclear repulsion	3157923.573768
FMO2-HF: Total energy	-104801.139339
FMO2-MP2: Total energy	-105105.989866

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-12.465	-11.123	10.87	-6.4	-5.81	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.001

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	ASN	0	0.030	-0.010	3.813	-2.004	-0.137	-0.012	-1.155	-0.700	0.005
4	A	5	GLN	0	0.048	0.023	6.553	0.402	0.402	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.792	-0.848	1.913	-12.908	-13.959	10.882	-5.168	-4.663	-0.046
6	A	7	LEU	0	-0.001	0.002	3.646	0.932	1.329	0.002	-0.071	-0.327	0.000
7	A	8	VAL	0	0.025	0.014	5.261	0.510	0.560	-0.001	-0.001	-0.047	0.000
8	A	9	GLN	0	-0.023	-0.001	7.380	0.221	0.221	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.005	-0.006	4.326	0.214	0.293	-0.001	-0.005	-0.073	0.000
10	A	11	ALA	0	0.027	0.015	8.194	0.122	0.122	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.019	-0.030	10.719	0.074	0.074	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.016	-0.015	11.118	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.009	0.011	10.388	0.041	0.041	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.010	0.015	14.347	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.055	-0.032	15.745	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.116	-0.064	16.217	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.030	0.037	18.912	0.023	0.023	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.009	0.009	20.833	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.014	0.011	24.380	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.055	-0.036	27.514	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.755	-0.825	25.121	0.054	0.054	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.018	-0.004	20.643	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.085	0.044	22.198	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.810	-0.860	22.969	0.011	0.011	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.043	0.022	17.824	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.033	-0.022	18.070	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.062	-0.044	18.465	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.910	-0.954	17.497	0.077	0.077	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.049	-0.034	12.932	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.863	0.918	13.948	0.122	0.122	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.039	-0.010	15.756	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.033	-0.012	11.942	0.046	0.046	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.046	-0.005	10.264	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.024	-0.009	7.883	0.016	0.016	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.009	-0.007	11.217	0.012	0.012	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.770	-0.880	13.223	-0.260	-0.260	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.084	-0.048	15.092	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.033	-0.011	9.015	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.080	0.033	11.233	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.048	-0.014	14.305	0.071	0.071	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.001	0.005	15.418	0.026	0.026	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.012	-0.005	13.743	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.032	0.030	16.557	0.039	0.039	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.037	0.017	18.391	0.025	0.025	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.020	-0.001	19.473	0.021	0.021	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.042	-0.025	16.223	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.016	-0.002	18.407	0.022	0.022	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.818	0.900	21.813	0.134	0.134	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.797	-0.850	20.978	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.008	0.004	21.647	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.009	-0.024	23.434	0.019	0.019	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.029	-0.033	26.413	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.063	-0.039	24.717	0.010	0.010	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.013	0.011	24.721	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.060	-0.020	28.466	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.036	0.035	28.623	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.007	0.001	31.628	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.013	0.000	34.092	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.000	-0.018	36.476	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.025	0.016	39.396	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.058	-0.065	42.037	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.861	0.937	45.013	0.032	0.032	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.013	0.027	44.849	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.025	-0.003	40.874	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.010	0.007	39.215	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.031	-0.029	35.478	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.001	0.029	30.405	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.036	-0.035	31.651	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.864	0.887	25.289	0.077	0.077	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.818	-0.864	31.650	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.022	0.016	34.922	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.811	-0.840	29.520	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.012	0.007	33.940	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.018	-0.002	32.832	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.033	-0.016	25.833	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.014	-0.020	28.311	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.846	-0.914	31.386	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.034	-0.049	29.649	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.006	0.001	35.973	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.750	-0.864	39.427	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.022	-0.007	41.669	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.835	0.945	44.655	0.021	0.021	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.059	-0.057	44.373	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.820	0.915	46.629	0.027	0.027	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.027	-0.021	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.026	-0.015	38.715	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.009	0.002	36.437	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.011	0.003	34.636	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.013	-0.018	28.920	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.819	-0.903	27.495	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.047	0.005	25.059	0.008	0.008	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.030	-0.015	22.036	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.791	0.871	24.511	0.084	0.084	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.056	-0.034	25.078	0.018	0.018	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.788	-0.866	28.724	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.004	-0.012	32.306	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.032	-0.020	32.729	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.003	-0.001	35.794	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.806	-0.871	38.872	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.762	0.873	39.810	0.058	0.058	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.016	-0.002	44.033	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.033	-0.007	44.866	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.085	-0.058	45.173	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.015	-0.006	46.095	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.754	-0.856	41.238	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.012	0.016	43.394	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.737	-0.819	44.735	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.004	-0.027	48.151	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.868	-0.910	50.828	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.009	0.000	46.823	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.775	-0.851	48.840	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.010	-0.003	50.922	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.004	-0.015	50.851	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.729	0.811	45.154	0.028	0.028	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.018	0.004	48.578	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.009	0.014	50.724	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.019	-0.021	47.242	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.789	-0.890	46.017	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.869	-0.905	48.002	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.870	-0.927	49.962	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.013	-0.001	44.654	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.069	-0.040	45.902	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.775	0.867	47.771	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.032	-0.043	43.922	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	CYS	0	-0.007	-0.004	43.178	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.038	-0.023	45.333	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.971	-0.963	47.829	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.039	-0.022	45.148	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.054	-0.053	40.651	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.045	0.028	43.122	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.055	-0.018	38.761	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.006	0.003	39.476	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.009	0.003	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.001	-0.012	39.659	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.003	0.006	39.331	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.008	0.009	41.351	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.049	0.032	36.937	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.017	-0.032	42.110	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.065	-0.047	41.137	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.833	0.871	44.445	0.037	0.037	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.037	-0.012	42.782	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.005	-0.003	45.087	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.897	-0.953	44.625	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.036	-0.034	48.608	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.019	-0.006	47.264	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.863	0.941	38.229	0.043	0.043	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.003	0.002	44.240	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.040	-0.052	37.828	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.003	0.015	41.253	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.027	-0.013	36.180	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.046	0.017	38.064	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.035	-0.024	33.448	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.009	-0.016	35.826	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	CYS	0	0.002	-0.007	33.054	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.018	-0.004	34.167	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.003	-0.047	28.507	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.888	0.953	33.572	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.100	0.063	30.971	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.038	-0.029	32.676	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.030	-0.008	35.354	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.010	0.019	31.057	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	TYR	0	0.038	0.017	31.731	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.026	-0.040	28.606	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.024	0.000	31.366	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.863	0.927	29.443	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.020	0.012	32.882	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.811	0.891	27.379	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.006	-0.027	34.767	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.012	-0.006	34.202	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	TRP	0	-0.038	-0.026	37.363	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.018	0.000	38.983	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	CYS	0	-0.046	-0.018	41.128	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.029	0.016	43.231	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.005	-0.012	45.759	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.993	1.018	49.545	0.015	0.015	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.014	0.019	52.192	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.012	0.001	54.506	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.028	-0.010	56.699	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.016	0.018	55.539	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.038	-0.035	52.288	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.015	0.013	47.837	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.011	-0.014	44.893	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.034	0.019	44.537	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.001	0.011	39.707	0.004	0.004	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.054	0.016	39.533	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.861	0.921	29.280	0.013	0.013	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.026	0.017	35.919	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.041	-0.025	28.039	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.028	0.027	32.659	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.011	-0.010	27.729	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.025	0.013	30.216	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.770	0.867	25.448	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.037	-0.055	29.291	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.013	-0.026	27.427	0.009	0.009	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.825	-0.873	29.199	0.065	0.065	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.957	-0.969	30.428	0.096	0.096	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.010	-0.013	27.632	0.009	0.009	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.008	-0.005	23.180	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.016	0.002	26.553	0.008	0.008	0.000	0.000	0.000	0.000
200	A	201	GLN	0	-0.008	-0.019	23.046	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.015	0.013	28.435	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.021	0.012	25.679	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	204	THR	0	0.011	0.012	29.130	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.025	0.000	28.721	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.053	-0.021	31.911	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.016	0.012	33.377	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.907	0.952	37.091	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.010	-0.001	40.879	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.020	-0.002	43.567	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.010	-0.006	47.116	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.003	0.007	50.148	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.024	0.008	52.912	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.066	-0.032	53.461	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.013	0.000	55.334	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.767	-0.845	57.392	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.029	0.023	54.812	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.075	0.033	54.677	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.039	-0.050	55.799	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.073	-0.053	51.992	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.030	0.031	51.094	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.041	0.013	51.466	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.023	-0.022	53.370	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.030	0.031	48.619	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.046	0.009	45.628	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.858	0.941	49.481	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.018	-0.002	49.265	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.017	0.008	43.954	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.081	0.042	45.728	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.880	0.936	47.539	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.047	-0.024	44.287	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.730	-0.798	40.977	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.062	0.045	43.728	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.024	-0.010	45.929	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.016	-0.004	38.295	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	HIS	0	-0.022	-0.022	41.878	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.017	0.002	42.935	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.039	-0.015	42.239	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.010	-0.010	37.051	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.821	-0.901	40.550	0.030	0.030	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.045	-0.040	43.173	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.029	0.002	37.536	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.047	0.020	36.422	0.005	0.005	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.026	0.018	40.135	0.004	0.004	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.023	-0.022	41.624	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.034	0.004	35.799	0.004	0.004	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.026	0.016	39.484	0.004	0.004	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.880	-0.943	41.028	0.048	0.048	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.041	-0.030	41.716	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.005	-0.012	35.756	0.003	0.003	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.004	0.005	36.748	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.806	0.880	38.648	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.054	-0.021	39.949	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.010	0.024	34.196	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.893	0.933	37.607	-0.083	-0.083	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.919	0.965	39.519	-0.063	-0.063	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.050	0.030	42.603	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.030	-0.017	44.324	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.086	0.047	46.495	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.038	0.014	47.571	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	261	ASN	0	0.042	0.018	50.207	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.929	0.966	50.759	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.012	0.012	51.337	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.946	0.962	46.417	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.031	0.017	44.802	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ASN	0	0.013	0.006	48.840	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	TRP	0	0.071	0.011	42.714	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	GLN	0	0.001	0.017	48.579	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.937	0.977	50.915	-0.053	-0.053	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.012	0.006	47.179	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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