FMO DATABASE

FMODB ID: 6N1JZ

Calculation Name: 3SIR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SIR

Chain ID: A

ChEMBL ID:

UniProt ID: O01382

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	OptHSide
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	214
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2656356.393763
FMO2-HF: Nuclear repulsion	2568471.540478
FMO2-HF: Total energy	-87884.853285
FMO2-MP2: Total energy	-88136.05174

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-4.117	0.615	0.086	-2.329	-2.487	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.000

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	GLY	0	0.033	0.012	3.572	-2.227	0.710	-0.023	-1.533	-1.380	0.000
4	A	4	SER	0	-0.029	-0.023	3.256	-0.528	0.111	0.020	-0.202	-0.457	0.000
5	A	5	VAL	0	-0.048	0.009	3.433	-0.248	0.935	0.090	-0.593	-0.680	0.005
6	A	6	THR	0	-0.029	-0.013	5.760	-0.918	-0.945	-0.001	-0.001	0.030	0.000
7	A	7	ASP	-1	-0.874	-0.989	9.424	0.914	0.914	0.000	0.000	0.000	0.000
8	A	8	ARG	1	1.044	1.038	12.372	-0.627	-0.627	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.151	-0.031	14.930	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.046	-0.012	12.891	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.065	0.047	8.919	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.820	-0.888	9.948	-0.301	-0.301	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.053	-0.049	12.694	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.010	-0.006	16.347	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.091	-0.030	17.822	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.971	0.967	18.539	0.051	0.051	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.070	-0.020	22.000	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.850	0.928	25.112	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.013	-0.005	28.599	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.829	0.911	21.899	0.047	0.047	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.079	0.023	26.035	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.021	0.006	28.629	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.004	0.005	29.730	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.032	-0.012	31.273	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.028	0.014	32.654	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.009	-0.004	34.957	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.043	-0.088	37.398	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.864	0.945	39.397	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.772	-0.875	41.259	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.042	-0.037	44.430	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.011	0.020	47.522	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	43	ASN	0	0.012	-0.006	38.848	0.001	0.001	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.032	0.010	37.687	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.822	-0.926	34.628	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	46	CYM	-1	-0.798	-0.839	34.425	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.829	-0.878	36.131	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	48	ASN	0	-0.012	-0.015	32.426	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.052	0.027	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.029	-0.011	30.841	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.828	0.905	32.295	0.026	0.026	0.000	0.000	0.000	0.000
41	A	52	VAL	0	-0.011	0.007	26.213	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	53	LEU	0	-0.009	-0.013	26.737	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.935	0.973	28.709	0.018	0.018	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.035	-0.014	27.228	0.002	0.002	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.030	-0.011	22.427	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.823	-0.867	25.124	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	58	PHE	0	-0.043	-0.032	24.194	0.006	0.006	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.888	-0.956	29.340	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.081	-0.034	31.635	0.004	0.004	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.027	0.000	34.141	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.033	0.004	36.561	0.002	0.002	0.000	0.000	0.000	0.000
52	A	63	TYR	0	-0.003	0.003	37.350	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.870	0.906	40.549	0.000	0.000	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.770	-0.874	42.776	0.012	0.012	0.000	0.000	0.000	0.000
55	A	66	CYS	0	-0.073	-0.037	43.501	0.000	0.000	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.883	0.946	45.947	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	68	TYR	0	0.117	0.052	37.354	0.002	0.002	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.832	0.888	42.018	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.767	-0.871	43.358	0.019	0.019	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.002	0.026	37.860	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.087	-0.038	37.959	0.002	0.002	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.908	0.949	38.963	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	74	THR	0	0.001	-0.005	38.935	0.001	0.001	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.022	-0.006	34.145	0.001	0.001	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.959	-0.970	36.340	0.037	0.037	0.000	0.000	0.000	0.000
66	A	77	TYR	0	-0.001	-0.022	37.931	0.001	0.001	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.020	0.002	34.915	0.000	0.000	0.000	0.000	0.000	0.000
68	A	79	ALA	0	-0.026	-0.007	33.607	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	SER	0	-0.054	-0.018	34.667	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.033	-0.003	35.401	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	ASN	0	0.038	0.038	33.755	0.008	0.008	0.000	0.000	0.000	0.000
72	A	83	HIS	0	0.010	-0.025	29.593	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	84	SER	0	0.000	-0.037	29.240	0.004	0.004	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.867	-0.908	28.842	0.020	0.020	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.044	-0.031	27.760	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	87	ASP	-1	-0.734	-0.844	22.356	0.007	0.007	0.000	0.000	0.000	0.000
77	A	88	CYS	0	-0.119	-0.062	22.689	0.011	0.011	0.000	0.000	0.000	0.000
78	A	89	ILE	0	0.016	0.008	24.761	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.017	0.005	25.318	0.005	0.005	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.014	0.014	27.915	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.012	-0.007	29.639	0.002	0.002	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.039	-0.008	31.713	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.048	0.018	32.548	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.009	-0.014	35.906	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	HIS	0	-0.050	-0.046	38.133	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.054	0.007	40.608	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.873	-0.895	41.389	0.000	0.000	0.000	0.000	0.000	0.000
88	A	99	MET	0	-0.055	-0.042	44.459	0.000	0.000	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.023	0.026	44.604	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	TYR	0	-0.003	-0.009	41.926	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	ILE	0	0.006	0.003	46.343	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	TYR	0	0.014	0.009	41.388	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.003	0.001	47.006	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	LYS	1	1.014	0.997	47.346	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.748	-0.855	46.709	0.027	0.027	0.000	0.000	0.000	0.000
96	A	107	THR	0	-0.011	-0.024	43.283	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	GLN	0	0.039	0.056	39.807	0.005	0.005	0.000	0.000	0.000	0.000
98	A	109	TYR	0	0.139	0.056	40.565	0.002	0.002	0.000	0.000	0.000	0.000
99	A	110	LYS	1	0.904	0.951	40.452	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	111	LEU	0	0.043	0.011	37.266	0.002	0.002	0.000	0.000	0.000	0.000
101	A	112	ASH	0	-0.137	-0.093	36.534	0.003	0.003	0.000	0.000	0.000	0.000
102	A	113	ASN	0	0.012	0.002	36.025	0.006	0.006	0.000	0.000	0.000	0.000
103	A	114	ILE	0	-0.025	0.007	33.750	0.004	0.004	0.000	0.000	0.000	0.000
104	A	115	TRP	0	0.080	0.037	29.496	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.094	-0.054	31.902	0.004	0.004	0.000	0.000	0.000	0.000
106	A	117	PHE	0	0.020	-0.001	33.652	0.004	0.004	0.000	0.000	0.000	0.000
107	A	118	PHE	0	0.091	0.028	29.294	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	THR	0	-0.105	-0.041	28.844	0.007	0.007	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.098	0.041	26.651	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	121	ASN	0	-0.029	-0.022	28.716	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	HIS	1	0.855	0.921	32.163	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	123	CYS	0	0.003	0.019	30.865	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	124	PRO	0	0.048	0.031	30.036	0.004	0.004	0.000	0.000	0.000	0.000
114	A	125	SER	0	0.006	0.012	29.641	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	LEU	0	-0.006	-0.008	26.532	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.022	0.015	26.102	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	GLY	0	0.009	0.014	21.727	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.805	0.912	20.912	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	130	PRO	0	0.026	0.018	19.085	0.004	0.004	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.814	0.924	21.745	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.005	-0.006	20.903	0.007	0.007	0.000	0.000	0.000	0.000
122	A	133	PHE	0	-0.024	-0.022	24.766	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	134	PHE	0	0.017	0.009	23.358	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	ILE	0	-0.012	-0.007	28.449	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	GLN	0	0.008	0.022	31.018	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	137	ALA	0	-0.021	-0.014	33.477	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	CYS	0	0.043	0.028	35.872	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	139	GLN	0	-0.025	-0.015	36.048	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	GLY	0	-0.039	-0.019	38.621	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.926	-0.953	37.208	0.026	0.026	0.000	0.000	0.000	0.000
131	A	142	ARG	1	0.880	0.913	36.229	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	143	LEU	0	0.019	0.020	28.266	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	ASP	-1	-0.791	-0.894	31.754	0.052	0.052	0.000	0.000	0.000	0.000
134	A	145	GLY	0	0.027	0.051	29.102	0.004	0.004	0.000	0.000	0.000	0.000
135	A	163	SER	0	0.008	0.009	37.170	0.001	0.001	0.000	0.000	0.000	0.000
136	A	164	TYR	0	-0.049	-0.049	32.492	0.001	0.001	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.891	0.942	32.488	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	166	ILE	0	-0.001	-0.022	26.138	0.000	0.000	0.000	0.000	0.000	0.000
139	A	167	PRO	0	-0.051	-0.005	27.389	0.005	0.005	0.000	0.000	0.000	0.000
140	A	168	VAL	0	0.055	0.034	25.528	0.004	0.004	0.000	0.000	0.000	0.000
141	A	169	HIS	1	0.833	0.900	25.513	-0.110	-0.110	0.000	0.000	0.000	0.000
142	A	170	ALA	0	0.091	0.042	21.651	0.003	0.003	0.000	0.000	0.000	0.000
143	A	171	ASP	-1	-0.807	-0.896	20.176	0.159	0.159	0.000	0.000	0.000	0.000
144	A	172	PHE	0	-0.046	-0.025	21.248	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	173	LEU	0	0.017	0.015	18.887	0.014	0.014	0.000	0.000	0.000	0.000
146	A	174	ILE	0	-0.015	-0.007	22.582	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.022	0.024	23.741	0.003	0.003	0.000	0.000	0.000	0.000
148	A	176	TYR	0	0.025	0.010	25.271	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	177	SER	0	0.036	0.014	28.330	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	178	THR	0	-0.001	-0.003	30.717	0.000	0.000	0.000	0.000	0.000	0.000
151	A	179	VAL	0	-0.011	0.012	34.380	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	180	PRO	0	0.030	0.017	37.111	0.003	0.003	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.042	0.019	40.127	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	182	PHE	0	-0.055	-0.037	42.471	0.001	0.001	0.000	0.000	0.000	0.000
155	A	183	TYR	0	0.045	0.012	45.169	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	184	SER	0	-0.004	0.011	46.198	0.000	0.000	0.000	0.000	0.000	0.000
157	A	185	TRP	0	0.033	0.021	42.002	0.000	0.000	0.000	0.000	0.000	0.000
158	A	186	ARG	1	0.978	0.985	46.744	0.013	0.013	0.000	0.000	0.000	0.000
159	A	187	ASN	0	-0.021	-0.024	44.072	0.001	0.001	0.000	0.000	0.000	0.000
160	A	188	THR	0	0.014	0.010	43.609	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	189	THR	0	-0.057	-0.032	41.058	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	190	ARG	1	0.923	0.968	37.745	0.019	0.019	0.000	0.000	0.000	0.000
163	A	191	GLY	0	0.064	0.038	36.996	0.002	0.002	0.000	0.000	0.000	0.000
164	A	192	SER	0	0.005	-0.005	33.121	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	193	TRP	0	0.080	0.030	31.206	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	194	PHE	0	0.010	0.010	25.772	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	195	MET	0	0.015	0.012	28.298	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	196	GLN	0	-0.017	-0.017	30.012	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	197	SER	0	0.013	-0.003	26.159	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	198	LEU	0	-0.026	0.002	23.983	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	199	CYS	0	-0.043	-0.036	25.205	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.018	0.020	26.662	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	201	GLU	-1	-0.782	-0.889	20.628	-0.112	-0.112	0.000	0.000	0.000	0.000
174	A	202	LEU	0	0.067	0.020	21.919	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	203	ALA	0	-0.034	-0.003	22.958	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	204	ALA	0	-0.070	-0.020	22.760	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	205	ASN	0	-0.046	-0.061	17.483	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	206	GLY	0	0.025	0.023	18.062	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.782	0.863	18.634	0.082	0.082	0.000	0.000	0.000	0.000
180	A	208	ARG	1	0.849	0.939	15.581	0.162	0.162	0.000	0.000	0.000	0.000
181	A	209	LEU	0	0.018	0.008	12.642	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	210	ASP	-1	-0.866	-0.908	11.295	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	211	ILE	0	0.030	0.004	13.547	0.012	0.012	0.000	0.000	0.000	0.000
184	A	212	LEU	0	0.011	0.007	13.038	0.001	0.001	0.000	0.000	0.000	0.000
185	A	213	THR	0	0.006	-0.002	11.320	0.002	0.002	0.000	0.000	0.000	0.000
186	A	214	LEU	0	0.021	0.026	14.567	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	215	LEU	0	-0.041	-0.041	17.744	0.004	0.004	0.000	0.000	0.000	0.000
188	A	216	THR	0	0.032	0.017	16.094	0.017	0.017	0.000	0.000	0.000	0.000
189	A	217	PHE	0	-0.013	-0.018	15.103	0.001	0.001	0.000	0.000	0.000	0.000
190	A	218	VAL	0	-0.061	-0.029	20.018	0.003	0.003	0.000	0.000	0.000	0.000
191	A	219	CYS	0	-0.044	-0.013	21.530	0.008	0.008	0.000	0.000	0.000	0.000
192	A	220	GLN	0	0.039	0.008	20.177	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	221	ARG	1	0.843	0.927	22.964	0.081	0.081	0.000	0.000	0.000	0.000
194	A	222	VAL	0	0.013	0.007	25.794	0.003	0.003	0.000	0.000	0.000	0.000
195	A	223	ALA	0	0.003	0.013	25.985	0.004	0.004	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.124	-0.076	25.606	0.000	0.000	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.903	-0.957	28.222	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	226	PHE	0	-0.081	-0.022	31.197	0.003	0.003	0.000	0.000	0.000	0.000
199	A	241	GLN	0	-0.063	-0.041	32.109	0.005	0.005	0.000	0.000	0.000	0.000
200	A	242	ILE	0	0.055	0.030	25.223	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	243	PRO	0	-0.079	-0.031	24.733	0.006	0.006	0.000	0.000	0.000	0.000
202	A	244	CYS	0	0.033	0.015	24.976	0.005	0.005	0.000	0.000	0.000	0.000
203	A	245	ILE	0	-0.022	-0.012	19.953	0.002	0.002	0.000	0.000	0.000	0.000
204	A	246	THR	0	0.002	0.004	21.919	0.014	0.014	0.000	0.000	0.000	0.000
205	A	247	THR	0	-0.006	-0.010	16.717	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	248	MET	0	-0.012	-0.006	19.406	0.008	0.008	0.000	0.000	0.000	0.000
207	A	249	LEU	0	-0.045	-0.012	16.207	0.010	0.010	0.000	0.000	0.000	0.000
208	A	250	THR	0	-0.021	-0.013	15.991	0.028	0.028	0.000	0.000	0.000	0.000
209	A	251	ARG	1	0.903	0.968	12.703	-0.198	-0.198	0.000	0.000	0.000	0.000
210	A	252	ILE	0	0.030	0.016	7.524	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	253	LEU	0	-0.001	0.005	12.031	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	254	ARG	1	0.882	0.892	9.899	0.280	0.280	0.000	0.000	0.000	0.000
213	A	255	PHE	0	-0.002	0.007	15.758	0.010	0.010	0.000	0.000	0.000	0.000
214	A	256	SER	0	0.043	0.031	16.475	-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:1:ALA)