FMO DATABASE

FMODB ID: N1JRQ

Calculation Name: 2IJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IJR

Chain ID: A

ChEMBL ID:

UniProt ID: Q6EVP2

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3861824.039153
FMO2-HF: Nuclear repulsion	3748229.760196
FMO2-HF: Total energy	-113594.278957
FMO2-MP2: Total energy	-113919.656594

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.
-22.562	-18.996	6.238	-5.148	-4.657	-0.05

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 : -0.012 / q_NPA : -0.008

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	GLU	-1	-0.852	-0.930	1.983	-20.918	-17.448	6.239	-5.138	-4.572	-0.050
4	A	4	TRP	0	-0.002	-0.008	4.717	1.399	1.495	-0.001	-0.010	-0.085	0.000
5	A	5	CYS	0	-0.022	0.008	8.024	0.066	0.066	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.856	0.922	11.343	0.815	0.815	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.019	-0.007	13.663	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.759	0.843	17.121	0.393	0.393	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.032	0.025	20.437	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.912	-0.956	23.855	-0.211	-0.211	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.004	0.022	27.454	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.031	-0.021	30.163	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.044	0.034	34.027	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	ARG	1	1.030	0.965	35.095	0.104	0.104	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.093	-0.050	37.991	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.033	0.023	37.114	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.027	0.019	36.010	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.041	0.028	31.753	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.857	-0.910	32.618	-0.124	-0.124	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.016	0.004	33.543	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.009	0.038	26.629	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.014	-0.003	28.862	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.095	-0.044	28.923	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.047	0.029	23.346	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.053	-0.050	23.691	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.113	-0.067	24.283	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.020	0.026	26.420	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.912	-0.957	27.111	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.874	-0.935	29.208	-0.153	-0.153	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.016	-0.006	30.861	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.001	0.006	28.522	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.016	30.571	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.006	-0.052	25.430	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.929	0.965	25.640	0.121	0.121	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.002	-0.009	30.179	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.034	0.019	33.727	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.042	0.024	27.646	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.022	-0.017	30.901	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.003	-0.013	33.028	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.006	-0.015	34.010	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.009	0.019	29.736	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.832	0.907	34.305	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.007	-0.012	37.545	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.052	0.016	34.689	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.022	0.000	34.580	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.005	-0.007	38.353	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.004	-0.010	41.400	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.039	-0.005	38.616	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.047	-0.023	41.191	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.042	-0.013	43.533	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.047	-0.027	43.689	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.048	-0.004	43.312	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.827	0.905	46.344	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.043	0.020	46.416	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.007	0.003	48.765	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.845	0.916	48.698	0.050	0.050	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.032	-0.018	50.686	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.016	0.004	44.682	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.895	-0.948	44.072	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.014	-0.022	35.997	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.038	0.011	39.582	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.053	0.049	34.504	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.003	0.005	35.348	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.068	0.031	37.315	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.904	0.951	37.855	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.003	0.004	38.026	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.006	-0.009	40.921	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.009	0.004	44.019	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.044	-0.006	44.392	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.006	0.007	48.241	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.034	0.041	50.229	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.014	-0.009	52.487	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.034	-0.006	53.281	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.036	0.006	54.220	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.022	-0.004	53.344	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.019	0.001	51.980	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.065	0.045	49.024	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.055	0.006	48.096	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.008	0.002	49.018	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.001	0.000	46.685	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.035	0.009	41.779	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.036	-0.021	44.321	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.015	0.007	45.307	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.031	0.009	36.405	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.008	0.003	40.546	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.836	-0.915	41.561	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.072	-0.044	39.003	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.006	0.010	35.165	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.034	-0.032	37.075	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.886	0.954	38.851	0.076	0.076	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.788	-0.884	32.061	-0.135	-0.135	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.012	0.000	34.311	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.082	0.060	32.096	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.083	-0.056	30.584	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.790	-0.883	32.866	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.066	0.039	35.427	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.968	-0.983	38.699	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	-0.024	37.439	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.009	0.013	33.540	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.830	0.883	37.680	0.075	0.075	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.018	-0.015	41.235	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.008	0.004	36.285	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.740	-0.840	39.786	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.834	0.931	41.191	0.059	0.059	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.026	-0.011	41.773	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.070	0.029	39.999	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.028	-0.005	43.008	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.075	-0.051	45.752	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.019	0.004	44.306	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.026	0.021	46.569	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.009	-0.006	40.779	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.017	0.024	42.567	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.030	-0.018	43.626	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.013	0.023	43.790	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	LYN	0	0.022	0.006	42.932	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.058	0.032	40.032	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.872	-0.948	43.431	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.082	-0.053	46.307	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.026	0.006	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.020	-0.005	46.961	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.788	-0.868	46.238	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.047	0.022	45.419	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.013	0.005	44.264	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.874	0.942	42.129	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.032	-0.026	40.725	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.057	-0.022	39.596	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.028	0.012	37.716	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.005	-0.017	36.263	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.003	0.009	34.918	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.015	-0.011	33.832	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.006	0.017	32.062	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.004	0.001	30.612	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.857	0.904	29.133	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.031	0.013	27.639	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.043	-0.007	25.647	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.031	0.003	21.676	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.781	-0.882	22.523	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.055	-0.055	23.905	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.076	-0.053	25.548	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.020	0.040	21.575	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.040	-0.020	20.137	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.025	0.007	16.680	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.020	-0.010	18.358	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.020	-0.014	21.372	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.001	-0.012	24.632	0.019	0.019	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.007	-0.007	27.385	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.026	-0.017	30.261	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.005	0.018	30.306	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.027	-0.019	32.933	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.059	0.021	35.475	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.031	0.019	37.476	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.816	-0.889	34.454	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.055	-0.027	32.422	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	TRP	0	0.017	-0.014	33.820	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.023	-0.024	36.729	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.892	0.967	26.941	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.004	-0.002	31.368	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.029	-0.014	33.917	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.026	-0.013	32.909	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.031	0.017	33.213	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.016	0.007	26.122	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.916	-0.978	31.472	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	0.017	28.523	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.006	0.019	26.549	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.041	-0.012	21.168	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.032	0.001	20.896	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.014	-0.006	20.856	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.786	-0.876	22.044	-0.233	-0.233	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.023	0.027	19.046	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.013	0.004	23.199	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.104	-0.034	26.161	0.023	0.023	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.032	-0.001	26.450	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.049	0.039	26.662	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.017	0.020	27.238	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.038	-0.003	26.274	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.825	0.873	28.132	0.154	0.154	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.002	29.930	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.024	-0.021	31.593	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.012	0.012	26.139	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.787	-0.861	25.546	-0.171	-0.171	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.091	-0.038	27.581	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.005	-0.011	26.654	0.026	0.026	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.034	0.050	24.720	0.010	0.010	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.003	-0.036	20.268	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.055	-0.013	22.434	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.009	-0.012	23.852	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.059	-0.003	27.695	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.043	-0.021	30.431	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.004	-0.021	31.234	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.009	-0.016	31.029	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.053	-0.015	29.325	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.002	-0.001	25.029	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.033	-0.028	21.705	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.017	-0.018	21.477	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	195	HIS	0	0.016	0.010	15.875	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.839	-0.880	19.519	-0.290	-0.290	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.013	0.001	21.364	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.043	-0.060	19.230	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.008	-0.017	18.061	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.068	-0.025	19.629	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.062	-0.030	23.158	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.018	-0.032	20.225	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.032	0.042	19.502	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.044	-0.026	14.936	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.003	0.007	14.688	0.064	0.064	0.000	0.000	0.000	0.000
206	A	206	TRP	0	-0.040	-0.025	14.153	0.041	0.041	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.035	0.036	16.083	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.019	0.002	17.566	0.049	0.049	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.017	0.000	15.838	-0.073	-0.073	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.051	-0.033	9.820	0.176	0.176	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.091	-0.070	12.795	0.050	0.050	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.008	0.017	15.394	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.016	-0.003	18.865	0.044	0.044	0.000	0.000	0.000	0.000
214	A	214	TRP	0	0.022	0.009	21.303	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.001	-0.001	24.635	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.831	0.903	28.141	0.130	0.130	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.828	-0.883	30.169	-0.159	-0.159	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.859	0.895	32.012	0.151	0.151	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.026	0.025	34.941	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.043	-0.038	36.936	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.020	0.015	32.016	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.005	0.001	26.979	0.011	0.011	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.806	0.906	25.313	0.210	0.210	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.011	-0.002	21.269	0.019	0.019	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.816	-0.872	18.306	-0.420	-0.420	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.008	-0.006	16.385	0.035	0.035	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.795	-0.869	11.232	-0.848	-0.848	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.029	-0.020	12.469	0.133	0.133	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.022	-0.004	9.450	-0.218	-0.218	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.002	-0.010	7.720	0.161	0.161	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.026	-0.020	9.698	0.017	0.017	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.025	0.036	13.457	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.006	-0.004	16.394	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.016	-0.018	19.115	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.022	0.015	21.925	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.909	-0.953	24.844	-0.248	-0.248	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.006	-0.005	22.201	0.018	0.018	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.014	-0.005	21.440	0.011	0.011	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.028	0.026	25.778	0.018	0.018	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.880	-0.937	28.883	-0.181	-0.181	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.051	-0.035	24.220	0.015	0.015	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.064	-0.042	28.681	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.053	0.029	31.172	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.035	-0.021	31.487	0.014	0.014	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.015	-0.021	28.408	0.012	0.012	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.883	-0.933	33.640	-0.139	-0.139	0.000	0.000	0.000	0.000
247	A	247	CYS	0	-0.132	-0.070	32.357	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.812	-0.882	31.592	-0.200	-0.200	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.048	26.249	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.866	0.929	27.530	0.226	0.226	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.026	0.000	19.253	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.052	-0.018	21.085	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.046	-0.040	16.775	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.004	-0.013	14.072	0.102	0.102	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.734	-0.853	8.165	-2.936	-2.936	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.046	-0.030	9.975	0.063	0.063	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.061	-0.019	5.021	0.387	0.387	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.069	-0.051	6.873	0.622	0.622	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.029	-0.005	10.126	0.253	0.253	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.033	-0.003	11.814	0.172	0.172	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.858	0.913	14.617	0.468	0.468	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.008	0.002	17.329	0.048	0.048	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.067	-0.066	20.825	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.732	-0.840	23.798	-0.392	-0.392	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.023	26.077	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.008	-0.006	24.474	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.786	-0.884	30.251	-0.169	-0.169	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.664	0.801	33.704	0.166	0.166	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.006	0.005	33.096	0.010	0.010	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.944	-0.958	32.951	-0.196	-0.196	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.069	-0.046	26.479	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.032	-0.022	31.452	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.868	-0.925	30.854	-0.238	-0.238	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.005	0.017	26.515	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.002	-0.001	26.102	0.024	0.024	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.950	-0.969	23.450	-0.344	-0.344	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.045	-0.020	18.156	0.035	0.035	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.001	22.170	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.033	-0.019	21.836	0.008	0.008	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.070	0.044	23.179	0.030	0.030	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.040	-0.019	23.666	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.017	0.015	22.048	0.008	0.008	0.000	0.000	0.000	0.000

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