FMO DATABASE

FMODB ID: 6N9MZ

Calculation Name: 2HQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQ1

Chain ID: A

ChEMBL ID:

UniProt ID: A3DDY9

Base Structure: X-ray

Registration Date: 2023-09-20

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2446992.749094
FMO2-HF: Nuclear repulsion	2364319.600443
FMO2-HF: Total energy	-82673.14865
FMO2-MP2: Total energy	-82912.04272

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:1:MET)

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

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.
-27.961	-27.518	22.536	-8.691	-14.29	-0.033

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / 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	3	LEU	0	-0.022	-0.018	2.718	0.604	2.396	0.044	-0.751	-1.085	0.001
4	A	4	LYS	1	0.894	0.954	2.382	-17.933	-16.628	6.186	-2.930	-4.561	0.024
5	A	5	GLY	0	-0.012	0.001	3.894	-2.868	-2.499	0.058	-0.216	-0.212	0.002
6	A	6	LYS	1	0.841	0.927	6.638	-1.393	-1.393	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.016	-0.018	8.203	0.384	0.384	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.027	-0.013	10.207	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.028	0.017	11.936	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.009	0.000	13.732	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.046	0.020	16.594	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.014	0.005	20.271	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.027	-0.034	16.990	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.034	-0.004	18.305	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.912	0.957	20.212	0.060	0.060	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.047	0.026	20.415	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.047	0.021	18.403	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.069	0.030	17.401	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.796	0.878	15.629	0.266	0.266	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.054	0.026	13.980	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.003	-0.013	12.603	-0.125	-0.125	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.003	-0.001	11.663	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.037	0.029	9.356	0.059	0.059	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.880	0.944	7.353	1.697	1.697	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.021	-0.008	6.953	-0.346	-0.346	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.033	0.013	6.036	0.365	0.365	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.046	-0.035	3.853	-0.019	0.470	0.004	-0.059	-0.434	0.000
28	A	28	MET	0	-0.067	0.004	2.545	-5.036	-2.619	1.758	-1.626	-2.549	-0.016
29	A	29	GLY	0	-0.016	-0.019	1.899	-5.465	-8.400	14.407	-6.391	-5.081	-0.044
30	A	30	ALA	0	0.029	0.026	2.849	4.619	1.625	0.079	3.282	-0.368	0.000
31	A	31	ASN	0	-0.016	0.001	5.831	0.095	0.095	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.011	-0.017	8.779	-0.252	-0.252	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.016	0.004	11.657	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.013	0.014	14.788	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.012	-0.015	17.346	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.010	-0.011	20.845	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.078	0.052	24.273	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.075	0.027	27.008	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.003	0.009	28.282	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.077	-0.044	24.665	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.052	0.020	25.011	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.002	-0.013	22.047	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.025	0.006	19.382	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.766	-0.868	19.313	0.088	0.088	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.021	0.018	19.207	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.034	0.005	15.562	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.012	-0.007	14.842	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.897	-0.939	14.482	0.135	0.135	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.861	-0.916	13.973	-0.287	-0.287	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.023	-0.027	10.652	-0.126	-0.126	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.832	0.911	9.760	-0.872	-0.872	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.005	0.008	11.212	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.041	-0.013	7.787	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.010	0.006	6.570	-0.333	-0.333	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.030	0.005	6.169	0.585	0.585	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.024	-0.006	7.741	-0.370	-0.370	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.013	-0.005	10.517	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.015	0.022	13.344	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.004	-0.016	16.965	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.030	0.034	19.892	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.804	0.872	21.820	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.063	0.030	25.025	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.987	-1.005	26.162	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.020	-0.008	23.441	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.824	0.902	26.893	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.040	-0.028	30.068	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.007	-0.014	29.676	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.814	-0.896	29.395	0.108	0.108	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.762	-0.890	27.981	0.127	0.127	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.072	-0.019	24.609	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.823	-0.903	24.638	0.221	0.221	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.048	-0.012	25.490	0.051	0.051	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.013	0.004	20.605	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.011	-0.011	20.746	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.804	0.883	21.097	-0.271	-0.271	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.032	-0.004	21.055	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.017	-0.006	16.949	0.055	0.055	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.053	-0.013	17.133	0.106	0.106	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.827	-0.901	19.308	0.417	0.417	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.038	0.001	16.436	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.010	-0.024	13.123	0.139	0.139	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.008	0.005	14.807	0.100	0.100	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.795	0.862	11.746	-1.090	-1.090	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.018	-0.010	14.541	0.025	0.025	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.771	-0.821	11.111	1.004	1.004	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.017	0.000	9.481	-0.130	-0.130	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.010	0.010	13.587	0.051	0.051	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.005	-0.004	14.319	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.002	-0.009	17.241	0.025	0.025	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.022	-0.024	19.476	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.001	0.006	21.365	0.021	0.021	0.000	0.000	0.000	0.000
92	A	107	TRP	0	0.060	0.004	39.308	0.000	0.000	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.872	-0.931	37.939	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.823	-0.906	35.270	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	110	VAL	0	-0.021	0.008	33.714	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	111	LEU	0	0.019	0.010	32.793	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	112	ASN	0	-0.002	-0.017	32.686	0.009	0.009	0.000	0.000	0.000	0.000
98	A	113	THR	0	0.032	0.015	29.128	0.010	0.010	0.000	0.000	0.000	0.000
99	A	114	ASN	0	0.024	0.046	26.219	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.007	0.005	27.444	0.002	0.002	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.917	0.959	29.029	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	117	SER	0	0.063	0.017	26.397	0.016	0.016	0.000	0.000	0.000	0.000
103	A	118	ALA	0	0.032	0.035	24.605	0.017	0.017	0.000	0.000	0.000	0.000
104	A	119	TYR	0	0.003	0.021	25.288	0.022	0.022	0.000	0.000	0.000	0.000
105	A	120	LEU	0	-0.023	-0.009	27.536	0.016	0.016	0.000	0.000	0.000	0.000
106	A	121	CYS	0	0.001	0.003	22.301	0.020	0.020	0.000	0.000	0.000	0.000
107	A	122	THR	0	0.006	-0.022	22.639	0.025	0.025	0.000	0.000	0.000	0.000
108	A	123	LYS	1	0.901	0.960	23.696	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	124	ALA	0	0.011	0.010	24.593	0.014	0.014	0.000	0.000	0.000	0.000
110	A	125	VAL	0	0.049	0.017	18.659	0.023	0.023	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.038	-0.022	21.478	0.029	0.029	0.000	0.000	0.000	0.000
112	A	127	LYS	1	0.800	0.888	23.412	-0.186	-0.186	0.000	0.000	0.000	0.000
113	A	128	ILE	0	-0.023	-0.013	18.870	0.005	0.005	0.000	0.000	0.000	0.000
114	A	129	MET	0	0.005	0.013	16.173	0.007	0.007	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.006	-0.007	20.009	0.001	0.001	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.873	0.940	22.300	-0.294	-0.294	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.020	-0.019	16.163	0.065	0.065	0.000	0.000	0.000	0.000
118	A	133	LYS	1	0.920	0.982	19.034	-0.242	-0.242	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.007	0.000	16.028	0.011	0.011	0.000	0.000	0.000	0.000
120	A	135	GLY	0	0.040	0.012	15.098	0.054	0.054	0.000	0.000	0.000	0.000
121	A	136	LYS	1	0.798	0.900	12.998	0.068	0.068	0.000	0.000	0.000	0.000
122	A	137	ILE	0	0.022	0.008	15.783	0.014	0.014	0.000	0.000	0.000	0.000
123	A	138	ILE	0	-0.004	-0.009	13.914	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	139	ASN	0	0.014	-0.010	18.365	0.018	0.018	0.000	0.000	0.000	0.000
125	A	140	ILE	0	0.027	0.014	17.993	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.030	-0.020	22.136	0.018	0.018	0.000	0.000	0.000	0.000
127	A	142	SER	0	0.037	0.013	25.134	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	152	GLN	0	0.062	0.015	35.693	0.002	0.002	0.000	0.000	0.000	0.000
129	A	153	ALA	0	0.019	0.006	37.420	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	154	ASN	0	0.068	0.048	37.884	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	155	TYR	0	0.036	0.019	33.298	0.005	0.005	0.000	0.000	0.000	0.000
132	A	156	ALA	0	0.014	0.011	33.158	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	157	ALA	0	0.021	0.010	34.150	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	158	SER	0	-0.019	-0.024	31.965	0.007	0.007	0.000	0.000	0.000	0.000
135	A	159	LYS	1	0.878	0.952	27.201	0.162	0.162	0.000	0.000	0.000	0.000
136	A	160	ALA	0	0.010	0.001	29.761	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.030	0.013	31.741	0.004	0.004	0.000	0.000	0.000	0.000
138	A	162	LEU	0	-0.004	0.002	24.830	0.010	0.010	0.000	0.000	0.000	0.000
139	A	163	ILE	0	0.021	0.030	27.001	0.004	0.004	0.000	0.000	0.000	0.000
140	A	164	GLY	0	-0.005	0.000	28.420	0.003	0.003	0.000	0.000	0.000	0.000
141	A	165	PHE	0	0.001	-0.006	25.416	0.008	0.008	0.000	0.000	0.000	0.000
142	A	166	THR	0	0.011	-0.011	23.521	0.011	0.011	0.000	0.000	0.000	0.000
143	A	167	LYS	1	0.936	0.978	26.029	0.093	0.093	0.000	0.000	0.000	0.000
144	A	168	SER	0	-0.009	0.004	28.245	0.006	0.006	0.000	0.000	0.000	0.000
145	A	169	ILE	0	-0.004	-0.003	24.236	0.010	0.010	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.003	0.003	24.520	0.013	0.013	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.939	0.965	25.483	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.894	-0.945	28.674	0.096	0.096	0.000	0.000	0.000	0.000
149	A	173	PHE	0	-0.001	-0.018	23.783	0.020	0.020	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.053	0.043	23.743	0.018	0.018	0.000	0.000	0.000	0.000
151	A	175	ALA	0	-0.022	-0.013	24.507	0.012	0.012	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.769	0.886	24.447	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	177	GLY	0	0.030	0.023	21.230	0.031	0.031	0.000	0.000	0.000	0.000
154	A	178	ILE	0	-0.070	-0.021	19.308	0.016	0.016	0.000	0.000	0.000	0.000
155	A	179	TYR	0	0.014	0.015	16.729	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	180	CYS	0	-0.074	-0.019	19.436	0.014	0.014	0.000	0.000	0.000	0.000
157	A	181	ASN	0	0.022	-0.007	18.376	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	182	ALA	0	0.010	0.002	20.946	0.018	0.018	0.000	0.000	0.000	0.000
159	A	183	VAL	0	0.018	0.018	17.521	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.016	-0.019	20.931	0.026	0.026	0.000	0.000	0.000	0.000
161	A	185	PRO	0	-0.005	0.001	21.642	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	186	GLY	0	0.004	0.004	24.072	0.029	0.029	0.000	0.000	0.000	0.000
163	A	187	ILE	0	-0.019	-0.003	26.920	0.004	0.004	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.034	-0.014	22.128	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	189	LYS	1	0.817	0.886	22.176	0.347	0.347	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.008	-0.014	23.271	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	191	ASP	-1	-0.834	-0.924	25.530	-0.191	-0.191	0.000	0.000	0.000	0.000
168	A	192	MET	0	0.022	0.015	27.674	0.006	0.006	0.000	0.000	0.000	0.000
169	A	193	THR	0	0.042	0.011	27.728	0.001	0.001	0.000	0.000	0.000	0.000
170	A	194	ASP	-1	-0.833	-0.887	26.643	-0.280	-0.280	0.000	0.000	0.000	0.000
171	A	195	VAL	0	-0.017	-0.019	29.777	0.006	0.006	0.000	0.000	0.000	0.000
172	A	196	LEU	0	-0.042	-0.001	32.670	0.012	0.012	0.000	0.000	0.000	0.000
173	A	197	PRO	0	0.030	0.001	34.873	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	198	ASP	-1	-0.758	-0.863	36.673	-0.143	-0.143	0.000	0.000	0.000	0.000
175	A	199	LYS	1	0.852	0.904	37.753	0.125	0.125	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.008	0.007	37.108	0.000	0.000	0.000	0.000	0.000	0.000
177	A	201	LYS	1	0.826	0.919	31.647	0.190	0.190	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.832	-0.929	34.749	-0.189	-0.189	0.000	0.000	0.000	0.000
179	A	203	MET	0	-0.047	0.002	36.804	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	204	TYR	0	0.012	-0.010	33.343	0.002	0.002	0.000	0.000	0.000	0.000
181	A	205	LEU	0	-0.026	-0.001	30.452	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	206	ASN	0	0.033	0.000	33.539	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	207	ASN	0	-0.052	-0.021	35.720	0.005	0.005	0.000	0.000	0.000	0.000
184	A	208	ILE	0	-0.004	0.025	29.071	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	PRO	0	-0.010	0.005	31.094	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	210	LEU	0	-0.024	-0.014	25.715	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	211	LYS	1	0.788	0.899	29.296	0.175	0.175	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.910	0.949	24.387	0.345	0.345	0.000	0.000	0.000	0.000
189	A	213	PHE	0	0.002	0.000	26.529	0.009	0.009	0.000	0.000	0.000	0.000
190	A	214	GLY	0	0.044	0.030	23.005	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	215	THR	0	-0.021	-0.047	18.551	0.006	0.006	0.000	0.000	0.000	0.000
192	A	216	PRO	0	0.018	-0.005	17.855	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	217	GLU	-1	-0.818	-0.921	13.989	-0.607	-0.607	0.000	0.000	0.000	0.000
194	A	218	GLU	-1	-0.858	-0.881	14.507	-0.606	-0.606	0.000	0.000	0.000	0.000
195	A	219	VAL	0	0.000	-0.003	15.884	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	220	ALA	0	0.007	0.004	12.974	0.022	0.022	0.000	0.000	0.000	0.000
197	A	221	ASN	0	-0.019	-0.022	10.865	-0.261	-0.261	0.000	0.000	0.000	0.000
198	A	222	VAL	0	0.008	0.018	12.037	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.005	-0.008	12.881	0.043	0.043	0.000	0.000	0.000	0.000
200	A	224	GLY	0	0.023	-0.003	9.574	0.054	0.054	0.000	0.000	0.000	0.000
201	A	225	PHE	0	0.011	0.009	9.643	0.008	0.008	0.000	0.000	0.000	0.000
202	A	226	LEU	0	-0.014	0.002	11.624	0.065	0.065	0.000	0.000	0.000	0.000
203	A	227	ALA	0	-0.010	0.002	9.842	0.113	0.113	0.000	0.000	0.000	0.000
204	A	228	SER	0	-0.060	-0.034	8.338	0.114	0.114	0.000	0.000	0.000	0.000
205	A	229	ASP	-1	-0.793	-0.896	9.153	0.276	0.276	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.847	-0.925	9.223	-1.043	-1.043	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.035	-0.023	12.072	0.091	0.091	0.000	0.000	0.000	0.000
208	A	232	ASN	0	-0.019	-0.028	13.292	0.075	0.075	0.000	0.000	0.000	0.000
209	A	233	TYR	0	-0.024	-0.021	16.401	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	234	ILE	0	-0.009	0.021	17.379	0.005	0.005	0.000	0.000	0.000	0.000
211	A	235	THR	0	0.038	0.018	19.609	0.015	0.015	0.000	0.000	0.000	0.000
212	A	236	GLY	0	0.013	0.008	22.275	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	237	GLN	0	-0.068	-0.041	21.858	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	238	VAL	0	0.000	-0.021	22.883	0.009	0.009	0.000	0.000	0.000	0.000
215	A	239	ILE	0	0.010	0.015	17.656	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	240	ASN	0	0.018	0.003	21.720	0.001	0.001	0.000	0.000	0.000	0.000
217	A	241	ILE	0	-0.021	-0.010	18.814	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.786	-0.883	22.803	-0.235	-0.235	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.028	0.019	25.238	0.012	0.012	0.000	0.000	0.000	0.000
220	A	244	GLY	0	0.004	-0.010	26.878	0.006	0.006	0.000	0.000	0.000	0.000
221	A	245	LEU	0	-0.075	-0.055	29.173	0.030	0.030	0.000	0.000	0.000	0.000

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