FMO DATABASE

FMODB ID: M355Z

Calculation Name: 2QK7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK7

Chain ID: A

ChEMBL ID:

UniProt ID: P0A074

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3645340.140912
FMO2-HF: Nuclear repulsion	3539405.496276
FMO2-HF: Total energy	-105934.644635
FMO2-MP2: Total energy	-106249.283663

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:11:ALA)

Summations of interaction energy for fragment #1(A:11: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.
-7.993	-2.662	5.467	-4.536	-6.263	-0.027

Interaction energy analysis for fragmet #1(A:11:ALA)

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 : -0.001

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	13	ILE	0	-0.013	-0.018	3.866	-0.028	1.941	-0.015	-1.084	-0.870	0.004
4	A	14	ILE	0	0.013	0.027	6.900	0.163	0.163	0.000	0.000	0.000	0.000
5	A	15	LYS	1	0.880	0.927	9.981	1.076	1.076	0.000	0.000	0.000	0.000
6	A	16	ARG	1	0.866	0.924	13.155	0.366	0.366	0.000	0.000	0.000	0.000
7	A	17	THR	0	-0.010	-0.017	16.707	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	18	GLN	0	-0.030	-0.021	19.792	0.022	0.022	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.807	-0.868	22.983	-0.203	-0.203	0.000	0.000	0.000	0.000
10	A	20	ILE	0	0.026	0.017	26.123	0.009	0.009	0.000	0.000	0.000	0.000
11	A	21	THR	0	-0.003	-0.014	29.399	0.000	0.000	0.000	0.000	0.000	0.000
12	A	22	SER	0	0.007	0.015	32.758	0.006	0.006	0.000	0.000	0.000	0.000
13	A	23	LYS	1	1.012	0.990	35.374	0.088	0.088	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.951	0.972	37.118	0.045	0.045	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.059	-0.019	36.484	0.003	0.003	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.031	0.027	37.572	0.001	0.001	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.023	-0.003	31.958	0.000	0.000	0.000	0.000	0.000	0.000
18	A	28	CYS	0	-0.024	-0.013	30.165	0.003	0.003	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.017	0.008	26.273	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.009	-0.034	24.871	0.010	0.010	0.000	0.000	0.000	0.000
21	A	31	ILE	0	-0.041	-0.009	19.861	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	32	GLN	0	0.050	0.024	16.685	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	33	PHE	0	0.040	0.001	15.323	0.038	0.038	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.734	-0.824	10.261	-0.698	-0.698	0.000	0.000	0.000	0.000
25	A	35	PHE	0	0.007	-0.008	9.312	0.105	0.105	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.009	-0.002	4.638	-0.386	-0.365	-0.001	-0.006	-0.014	0.000
27	A	37	LYS	1	0.830	0.926	4.771	0.906	1.061	-0.001	-0.031	-0.123	0.000
28	A	38	ASP	-1	-0.749	-0.874	2.318	0.541	3.587	3.211	-3.250	-3.006	-0.028
29	A	39	LYS	1	0.876	0.922	2.890	-3.424	-3.236	0.080	0.493	-0.762	0.000
30	A	40	LYS	1	0.937	0.974	4.374	-4.767	-4.673	-0.001	-0.017	-0.077	0.000
31	A	41	TYR	0	0.050	0.038	6.300	-0.609	-0.609	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.055	0.022	7.914	0.115	0.115	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.835	0.909	10.471	-0.434	-0.434	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.821	-0.882	9.190	0.634	0.634	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.024	-0.005	9.008	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.047	-0.013	9.818	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.015	0.010	10.479	0.042	0.042	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.009	0.004	13.042	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.842	0.917	16.587	0.248	0.248	0.000	0.000	0.000	0.000
40	A	50	MET	0	-0.018	0.009	18.503	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	51	GLN	0	0.080	0.046	21.827	0.002	0.002	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.055	0.050	24.394	0.006	0.006	0.000	0.000	0.000	0.000
43	A	53	PHE	0	0.016	0.007	27.676	0.002	0.002	0.000	0.000	0.000	0.000
44	A	54	ILE	0	-0.049	-0.023	31.007	0.004	0.004	0.000	0.000	0.000	0.000
45	A	55	SER	0	0.024	0.031	33.931	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	SER	0	0.051	0.010	37.398	0.003	0.003	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.809	0.888	39.893	0.059	0.059	0.000	0.000	0.000	0.000
48	A	58	THR	0	0.017	-0.009	42.576	0.004	0.004	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.073	-0.029	45.016	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	TYR	0	0.031	0.007	48.440	0.001	0.001	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.041	-0.023	52.096	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	ASP	-1	-0.746	-0.877	54.951	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	63	LEU	0	-0.024	0.001	56.625	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.802	0.870	58.119	0.026	0.026	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.965	0.984	60.898	0.017	0.017	0.000	0.000	0.000	0.000
56	A	66	TYR	0	0.030	0.023	63.273	0.001	0.001	0.000	0.000	0.000	0.000
57	A	67	PRO	0	0.077	0.042	62.691	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	TYR	0	0.041	0.029	62.952	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.012	-0.004	59.337	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.774	0.919	57.237	0.026	0.026	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.875	0.934	52.161	0.030	0.030	0.000	0.000	0.000	0.000
62	A	72	MET	0	0.031	0.057	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.064	-0.030	46.270	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	TRP	0	0.047	-0.001	43.403	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	75	PRO	0	-0.014	0.007	39.342	0.003	0.003	0.000	0.000	0.000	0.000
66	A	76	PHE	0	0.055	0.043	40.934	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	77	GLN	0	-0.052	-0.046	35.302	0.002	0.002	0.000	0.000	0.000	0.000
68	A	78	TYR	0	-0.037	-0.035	33.540	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	79	ASN	0	-0.057	-0.042	32.798	0.005	0.005	0.000	0.000	0.000	0.000
70	A	80	ILE	0	0.026	0.017	26.270	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	81	SER	0	0.006	-0.004	26.925	0.009	0.009	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.002	0.013	20.433	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.893	0.936	24.518	0.028	0.028	0.000	0.000	0.000	0.000
74	A	84	THR	0	0.021	-0.025	22.619	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.965	0.976	25.640	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	86	ASP	-1	-0.772	-0.831	23.288	0.054	0.054	0.000	0.000	0.000	0.000
77	A	87	SER	0	0.018	0.003	24.126	0.006	0.006	0.000	0.000	0.000	0.000
78	A	88	ASN	0	-0.039	-0.023	19.771	0.034	0.034	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.003	0.006	17.054	0.025	0.025	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.779	-0.861	18.188	0.104	0.104	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.044	-0.014	17.531	0.003	0.003	0.000	0.000	0.000	0.000
82	A	92	ILE	0	-0.001	0.003	12.479	0.012	0.012	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.022	0.001	13.402	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	94	TYR	0	-0.001	-0.005	17.655	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	95	LEU	0	-0.043	-0.011	18.398	0.005	0.005	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.081	0.031	21.508	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.935	0.981	19.993	0.017	0.017	0.000	0.000	0.000	0.000
88	A	98	ASN	0	0.019	0.014	24.138	0.014	0.014	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.831	0.902	27.923	0.019	0.019	0.000	0.000	0.000	0.000
90	A	100	ILE	0	-0.005	-0.002	28.254	0.000	0.000	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.746	-0.864	31.473	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.010	-0.003	31.046	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	ALA	0	0.026	0.004	33.118	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.856	-0.886	28.762	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	105	VAL	0	-0.009	0.005	26.193	0.007	0.007	0.000	0.000	0.000	0.000
96	A	106	SER	0	0.033	-0.005	24.631	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	107	GLN	0	-0.080	-0.027	22.114	0.011	0.011	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.850	0.924	15.300	0.214	0.214	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.001	0.007	12.864	0.033	0.033	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.011	-0.006	12.004	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	111	TYR	0	-0.056	-0.053	4.059	-0.179	-0.079	-0.001	-0.015	-0.084	0.000
102	A	112	ASN	0	0.055	0.024	7.414	-0.279	-0.279	0.000	0.000	0.000	0.000
103	A	113	ILE	0	-0.012	-0.027	2.505	-0.054	-0.296	2.195	-0.626	-1.327	-0.003
104	A	114	GLY	0	0.001	0.008	5.136	-0.143	-0.143	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.019	-0.008	6.959	-0.130	-0.130	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.063	-0.020	8.734	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	117	PHE	0	0.003	-0.016	9.366	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	118	GLN	0	0.007	0.011	11.854	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	119	SER	0	-0.004	-0.010	14.817	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.020	0.022	17.533	0.022	0.022	0.000	0.000	0.000	0.000
111	A	121	PRO	0	0.020	0.000	20.467	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.025	0.003	22.495	0.002	0.002	0.000	0.000	0.000	0.000
113	A	123	ILE	0	0.030	0.020	20.651	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.055	0.042	21.659	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	125	GLY	0	0.060	0.023	23.145	0.012	0.012	0.000	0.000	0.000	0.000
116	A	126	SER	0	-0.059	-0.027	19.187	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.059	0.023	17.682	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.023	-0.020	14.085	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	129	PHE	0	-0.020	-0.009	10.347	0.051	0.051	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.018	0.011	5.253	0.166	0.166	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.014	-0.035	6.591	-0.313	-0.313	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.031	-0.020	8.366	0.205	0.205	0.000	0.000	0.000	0.000
123	A	133	LYS	1	0.817	0.912	11.796	0.388	0.388	0.000	0.000	0.000	0.000
124	A	134	THR	0	0.054	0.028	14.530	0.043	0.043	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.050	-0.023	18.239	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	136	SER	0	0.019	-0.021	21.370	0.002	0.002	0.000	0.000	0.000	0.000
127	A	137	TYR	0	-0.030	0.000	24.808	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	138	ASN	0	0.029	0.010	28.110	0.009	0.009	0.000	0.000	0.000	0.000
129	A	139	GLN	0	0.019	-0.015	31.809	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.965	0.991	34.235	0.064	0.064	0.000	0.000	0.000	0.000
131	A	141	ASN	0	-0.030	-0.031	37.550	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	142	TYR	0	-0.055	-0.044	36.292	0.003	0.003	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.009	0.010	34.771	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	144	THR	0	-0.020	-0.010	28.583	0.001	0.001	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.807	-0.897	32.008	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	146	VAL	0	-0.004	-0.008	26.735	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.813	-0.893	29.712	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	148	SER	0	0.000	0.004	30.276	0.006	0.006	0.000	0.000	0.000	0.000
139	A	149	GLN	0	-0.013	-0.004	25.249	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	150	ASN	0	0.064	0.033	25.698	0.011	0.011	0.000	0.000	0.000	0.000
141	A	151	SER	0	0.041	-0.014	22.588	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.828	0.917	22.243	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	153	GLY	0	-0.019	-0.020	24.414	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.014	0.006	22.851	0.006	0.006	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.734	0.835	25.856	0.022	0.022	0.000	0.000	0.000	0.000
146	A	156	TRP	0	0.009	-0.010	22.476	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	GLY	0	0.013	0.004	29.673	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	VAL	0	-0.022	0.002	30.990	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.838	0.895	33.729	0.025	0.025	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.037	0.022	37.392	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	ASN	0	-0.033	-0.019	39.493	0.005	0.005	0.000	0.000	0.000	0.000
152	A	162	SER	0	-0.018	-0.013	41.553	0.003	0.003	0.000	0.000	0.000	0.000
153	A	163	PHE	0	0.004	0.003	42.627	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.010	0.013	45.465	0.002	0.002	0.000	0.000	0.000	0.000
155	A	165	THR	0	0.006	0.007	47.746	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	166	PRO	0	-0.010	-0.011	51.256	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	ASN	0	0.017	0.009	54.104	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.053	0.036	53.346	0.002	0.002	0.000	0.000	0.000	0.000
159	A	169	GLN	0	-0.032	-0.022	45.163	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	170	VAL	0	0.039	0.026	48.693	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	SER	0	0.046	0.032	47.082	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.040	0.010	43.708	0.000	0.000	0.000	0.000	0.000	0.000
163	A	173	TYR	0	-0.030	-0.031	42.519	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.839	-0.904	48.171	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.041	-0.043	51.235	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	176	TYR	0	0.061	0.015	53.694	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.050	-0.011	46.594	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	178	PHE	0	-0.002	-0.031	45.141	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	179	ALA	0	0.006	0.016	51.282	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	180	GLN	0	-0.033	-0.030	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	181	ASP	-1	-0.897	-0.954	57.684	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	182	PRO	0	-0.038	-0.021	60.578	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.029	-0.008	58.599	0.000	0.000	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.000	0.007	61.629	0.000	0.000	0.000	0.000	0.000	0.000
175	A	185	PRO	0	0.022	0.004	62.672	0.000	0.000	0.000	0.000	0.000	0.000
176	A	186	ALA	0	0.008	0.011	59.010	0.001	0.001	0.000	0.000	0.000	0.000
177	A	187	ALA	0	-0.016	-0.033	56.064	0.000	0.000	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.755	0.846	49.275	0.044	0.044	0.000	0.000	0.000	0.000
179	A	189	ASP	-1	-0.785	-0.891	55.119	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	190	TYR	-1	-0.852	-0.926	57.511	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	191	PHE	0	-0.032	-0.041	52.466	0.001	0.001	0.000	0.000	0.000	0.000
182	A	192	VAL	0	0.021	0.037	50.248	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	193	PRO	0	0.046	0.035	51.457	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	194	ASP	-1	-0.738	-0.871	46.875	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	195	ASN	0	-0.069	-0.025	46.647	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	196	GLN	0	0.007	-0.008	48.256	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.008	0.013	45.103	0.002	0.002	0.000	0.000	0.000	0.000
188	A	198	PRO	0	0.000	0.011	40.083	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	199	PRO	0	0.087	0.024	37.329	0.001	0.001	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.030	0.009	34.674	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	ILE	0	-0.001	0.029	38.437	0.002	0.002	0.000	0.000	0.000	0.000
192	A	202	GLN	0	0.001	-0.009	42.108	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	203	SER	0	0.025	0.031	38.744	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	204	GLY	0	-0.006	-0.028	36.797	0.000	0.000	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.003	0.007	29.689	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	206	ASN	0	0.017	0.002	29.473	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	207	PRO	0	-0.031	-0.008	26.454	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	208	SER	0	0.011	-0.014	23.124	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	209	PHE	0	0.014	0.013	22.581	0.008	0.008	0.000	0.000	0.000	0.000
200	A	210	ILE	0	-0.016	-0.013	16.193	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	211	THR	0	0.006	-0.006	17.869	0.027	0.027	0.000	0.000	0.000	0.000
202	A	212	THR	0	-0.035	-0.020	12.140	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	213	LEU	0	0.017	0.019	15.004	0.037	0.037	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.063	-0.032	13.420	0.010	0.010	0.000	0.000	0.000	0.000
205	A	215	HIS	1	0.870	0.921	13.628	-0.248	-0.248	0.000	0.000	0.000	0.000
206	A	216	GLU	-1	-0.770	-0.872	13.695	0.447	0.447	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.846	0.928	7.609	-1.111	-1.111	0.000	0.000	0.000	0.000
208	A	218	GLY	0	0.042	0.021	13.566	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	219	LYS	1	0.887	0.966	16.494	-0.222	-0.222	0.000	0.000	0.000	0.000
210	A	220	GLY	0	0.025	0.011	18.954	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	221	ASP	-1	-0.819	-0.909	17.784	0.140	0.140	0.000	0.000	0.000	0.000
212	A	222	LYS	1	0.849	0.906	17.852	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	223	SER	0	-0.076	-0.058	19.396	0.023	0.023	0.000	0.000	0.000	0.000
214	A	224	GLU	-1	-0.807	-0.897	21.205	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	225	PHE	0	-0.017	0.005	19.548	0.009	0.009	0.000	0.000	0.000	0.000
216	A	226	GLU	-1	-0.852	-0.910	24.046	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	227	ILE	0	0.027	0.020	22.004	0.002	0.002	0.000	0.000	0.000	0.000
218	A	228	THR	0	-0.051	-0.011	26.358	0.000	0.000	0.000	0.000	0.000	0.000
219	A	229	TYR	0	-0.010	-0.023	25.530	0.000	0.000	0.000	0.000	0.000	0.000
220	A	230	GLY	0	0.012	-0.016	30.975	0.003	0.003	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.823	0.927	34.609	0.053	0.053	0.000	0.000	0.000	0.000
222	A	232	ASN	0	-0.012	0.017	37.375	0.003	0.003	0.000	0.000	0.000	0.000
223	A	233	MET	0	-0.015	-0.002	40.357	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	234	ASP	-1	-0.734	-0.856	43.480	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	235	ALA	0	-0.030	-0.025	46.411	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	236	THR	0	0.038	0.044	49.792	0.002	0.002	0.000	0.000	0.000	0.000
227	A	237	TYR	0	-0.052	-0.035	52.216	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	238	ALA	0	0.067	0.035	55.815	0.001	0.001	0.000	0.000	0.000	0.000
229	A	239	TYR	0	-0.032	-0.039	58.529	0.000	0.000	0.000	0.000	0.000	0.000
230	A	240	VAL	0	0.055	0.034	62.303	0.001	0.001	0.000	0.000	0.000	0.000
231	A	241	THR	0	-0.055	-0.019	65.460	0.001	0.001	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.875	0.921	67.920	0.017	0.017	0.000	0.000	0.000	0.000
233	A	243	HIS	0	0.083	0.038	70.016	0.001	0.001	0.000	0.000	0.000	0.000
234	A	244	ARG	1	0.977	1.010	66.183	0.016	0.016	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.036	0.021	59.274	0.000	0.000	0.000	0.000	0.000	0.000
236	A	246	ALA	0	-0.054	-0.015	62.317	0.001	0.001	0.000	0.000	0.000	0.000
237	A	247	VAL	0	0.021	0.001	55.794	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.817	-0.867	56.809	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	249	ARG	1	0.756	0.848	46.653	0.025	0.025	0.000	0.000	0.000	0.000
240	A	250	LYS	1	0.856	0.937	48.942	0.020	0.020	0.000	0.000	0.000	0.000
241	A	251	HIS	1	0.898	0.950	43.440	0.021	0.021	0.000	0.000	0.000	0.000
242	A	252	ASP	-1	-0.811	-0.909	43.026	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	253	ALA	0	-0.020	-0.002	45.752	0.002	0.002	0.000	0.000	0.000	0.000
244	A	254	PHE	0	-0.020	-0.026	44.812	0.000	0.000	0.000	0.000	0.000	0.000
245	A	255	LYS	1	0.907	0.951	40.264	0.017	0.017	0.000	0.000	0.000	0.000
246	A	256	ASN	0	0.001	-0.005	37.404	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	257	ARG	1	0.932	0.994	39.154	0.035	0.035	0.000	0.000	0.000	0.000
248	A	258	ASN	0	0.013	-0.008	34.456	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	259	VAL	0	-0.023	-0.009	32.105	0.003	0.003	0.000	0.000	0.000	0.000
250	A	260	THR	0	-0.005	-0.011	30.064	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	261	VAL	0	-0.022	0.000	27.196	0.004	0.004	0.000	0.000	0.000	0.000
252	A	262	LYS	1	0.896	0.949	27.254	0.021	0.021	0.000	0.000	0.000	0.000
253	A	263	TYR	0	0.017	-0.018	22.310	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	264	GLU	-1	-0.764	-0.872	21.560	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	265	VAL	0	-0.012	0.000	15.837	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	266	ASN	0	-0.045	-0.038	17.294	0.055	0.055	0.000	0.000	0.000	0.000
257	A	267	TRP	0	0.038	-0.007	12.815	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	268	LYS	1	0.854	0.928	12.608	-0.095	-0.095	0.000	0.000	0.000	0.000
259	A	269	THR	0	-0.028	-0.025	14.019	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	270	HIS	0	0.024	0.013	9.683	-0.189	-0.189	0.000	0.000	0.000	0.000
261	A	271	GLU	-1	-0.775	-0.842	13.124	-0.173	-0.173	0.000	0.000	0.000	0.000
262	A	272	VAL	0	-0.003	-0.019	16.549	0.030	0.030	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.839	0.939	19.010	0.054	0.054	0.000	0.000	0.000	0.000
264	A	274	ILE	0	0.020	0.011	22.760	0.014	0.014	0.000	0.000	0.000	0.000
265	A	275	LYS	1	0.786	0.880	25.964	0.021	0.021	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.006	0.002	28.668	0.004	0.004	0.000	0.000	0.000	0.000
267	A	277	ILE	0	0.048	0.027	30.345	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	278	THR	0	-0.012	-0.009	32.650	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)