FMO DATABASE

FMODB ID: G6KR1

Calculation Name: 3CXR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CXR

Chain ID: A

ChEMBL ID:

UniProt ID: A4VVQ2

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3271388.675415
FMO2-HF: Nuclear repulsion	3171234.180646
FMO2-HF: Total energy	-100154.494768
FMO2-MP2: Total energy	-100443.233195

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-1.512	1.339	0.053	-1.491	-1.413	0.002

Interaction energy analysis for fragmet #1(A:4:GLN)

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 : 0.000

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	6	SER	0	0.003	-0.032	3.258	-0.600	2.251	0.053	-1.491	-1.413	0.002
4	A	7	LEU	0	0.027	0.005	5.913	-0.241	-0.241	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.871	-0.906	8.411	-0.737	-0.737	0.000	0.000	0.000	0.000
6	A	9	GLN	0	0.002	0.000	5.705	0.613	0.613	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.012	-0.015	10.613	0.089	0.089	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.060	-0.020	13.473	0.104	0.104	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.006	-0.007	15.407	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.921	0.959	15.618	0.465	0.465	0.000	0.000	0.000	0.000
11	A	14	GLY	0	-0.037	-0.006	17.544	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.838	0.930	14.979	0.742	0.742	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.011	0.001	20.847	0.037	0.037	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.007	-0.013	24.134	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.024	0.031	25.923	0.021	0.021	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.029	-0.020	28.352	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.079	0.030	30.849	0.013	0.013	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.019	0.018	34.328	0.005	0.005	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.030	-0.008	33.437	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.014	-0.015	35.475	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.038	-0.044	37.528	0.011	0.011	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.001	0.005	36.555	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.043	0.015	31.699	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.068	0.042	31.801	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.000	0.011	31.426	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.020	0.014	30.511	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.012	-0.011	26.247	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.056	0.031	26.677	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.007	-0.027	27.324	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.034	-0.021	24.238	0.002	0.002	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.007	-0.044	22.864	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.029	0.025	22.610	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.808	0.905	23.306	0.071	0.071	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.028	0.026	18.956	0.014	0.014	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.021	-0.014	18.404	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.007	0.014	20.489	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.022	-0.014	22.666	0.037	0.037	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.022	-0.011	25.993	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.024	0.015	28.592	0.008	0.008	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.043	-0.012	31.111	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	ASN	0	0.048	0.010	33.877	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.832	-0.907	37.349	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	46	ILE	0	0.019	0.010	40.504	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.039	-0.035	43.992	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.016	-0.007	43.611	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.828	-0.910	44.649	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.074	-0.034	42.260	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.031	0.020	39.575	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.828	-0.907	40.325	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.836	0.936	41.496	0.056	0.056	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.056	0.022	38.188	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.034	0.002	36.584	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.037	-0.014	37.576	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.001	0.007	37.272	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.004	-0.029	31.734	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.970	0.993	33.552	0.067	0.067	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.043	-0.021	35.423	0.004	0.004	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.012	0.005	31.710	0.007	0.007	0.000	0.000	0.000	0.000
59	A	62	GLY	0	-0.029	-0.008	31.044	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.056	-0.039	28.460	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.042	-0.015	30.663	0.015	0.015	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.006	0.003	31.172	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	66	HIS	0	0.012	0.002	30.242	0.009	0.009	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.023	0.001	34.134	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.059	-0.050	34.552	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.012	-0.007	39.154	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.010	-0.010	39.848	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.841	-0.884	41.206	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.006	-0.011	37.919	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.058	-0.056	39.894	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.876	-0.928	42.715	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.774	-0.881	39.924	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.912	-0.946	40.723	-0.111	-0.111	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.002	0.003	42.017	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.016	-0.023	36.564	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.031	-0.014	35.012	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.016	-0.007	37.646	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	81	MET	0	0.011	0.008	35.485	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.016	-0.016	32.097	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.006	0.000	33.669	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.069	-0.037	35.454	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.023	0.014	30.731	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.807	-0.871	29.912	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.117	-0.059	31.655	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.838	-0.889	34.046	-0.133	-0.133	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.068	-0.029	28.588	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.009	-0.002	27.724	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.055	-0.037	25.047	0.007	0.007	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.033	0.014	24.935	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.788	-0.867	20.660	-0.457	-0.457	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.023	-0.020	20.321	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.007	0.021	24.107	0.020	0.020	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.022	-0.011	26.304	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.007	-0.008	28.614	0.017	0.017	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.030	-0.051	31.893	0.012	0.012	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.046	-0.004	33.526	0.010	0.010	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.055	0.026	37.027	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.120	-0.054	39.534	0.006	0.006	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.005	-0.004	42.489	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.847	0.912	44.735	0.054	0.054	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.968	0.963	44.708	0.033	0.033	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.036	0.023	50.323	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.028	0.024	52.371	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	107	MET	0	-0.004	-0.003	51.061	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.002	0.000	53.645	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.901	-0.951	56.715	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.102	-0.036	48.880	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.043	0.005	54.863	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.045	0.001	53.475	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.007	0.008	52.374	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	114	GLN	0	0.053	0.040	51.468	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.027	0.002	47.398	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.967	0.969	47.716	0.053	0.053	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.056	0.050	46.926	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.004	0.000	43.593	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.010	-0.005	42.973	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.866	-0.924	42.182	-0.091	-0.091	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.009	0.003	41.483	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.769	-0.894	38.812	-0.086	-0.086	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.079	-0.029	36.974	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.037	-0.035	37.737	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.065	0.040	38.670	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	126	PRO	0	-0.025	-0.008	33.845	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.011	0.017	33.800	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.019	0.023	34.899	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.005	-0.005	32.610	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.022	-0.039	30.473	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.793	0.879	31.046	0.118	0.118	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.007	0.009	33.279	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.004	-0.002	28.597	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.035	0.021	27.250	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.010	-0.002	27.447	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.038	-0.064	28.245	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	137	MET	0	-0.009	0.014	23.683	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.015	-0.007	23.296	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.760	0.874	24.011	0.229	0.229	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.786	0.897	20.738	0.415	0.415	0.000	0.000	0.000	0.000
138	A	141	GLY	0	-0.004	0.012	19.958	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.064	-0.036	16.047	-0.074	-0.074	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.043	0.021	19.357	0.037	0.037	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.755	0.910	16.059	0.566	0.566	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.043	0.014	22.139	0.026	0.026	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.009	-0.007	22.720	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	ASN	0	0.037	-0.004	26.322	0.016	0.016	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.005	0.010	29.375	0.006	0.006	0.000	0.000	0.000	0.000
146	A	149	CYS	0	-0.005	0.009	31.073	0.007	0.007	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.005	-0.017	33.292	0.008	0.008	0.000	0.000	0.000	0.000
148	A	151	MET	0	0.057	0.042	35.144	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	MET	0	-0.051	-0.022	36.355	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	SER	0	0.021	-0.003	34.640	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.837	-0.878	33.448	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.026	-0.001	37.130	0.005	0.005	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.014	0.005	40.453	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.802	0.858	43.870	0.027	0.027	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.737	-0.826	46.599	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.075	-0.045	48.824	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.022	0.014	44.697	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.043	0.015	45.447	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.033	0.018	45.511	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.029	0.009	38.460	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.001	0.000	41.121	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.011	-0.001	40.691	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.014	0.017	40.707	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.923	0.957	35.696	0.084	0.084	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.004	0.019	35.913	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.015	-0.006	36.380	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.007	0.014	33.058	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.874	0.923	31.846	0.062	0.062	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.039	-0.023	31.596	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.021	0.017	32.568	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.018	-0.017	27.296	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.841	0.917	27.245	0.124	0.124	0.000	0.000	0.000	0.000
173	A	176	ASN	0	-0.057	-0.021	29.021	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.074	0.024	27.122	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	178	ALA	0	-0.014	0.003	24.784	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.062	-0.043	24.908	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.884	-0.904	27.434	-0.162	-0.162	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.035	-0.047	25.757	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.028	0.028	22.082	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.952	-0.983	20.780	-0.315	-0.315	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.073	-0.029	21.674	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.056	-0.039	15.972	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	186	ILE	0	0.024	0.015	19.544	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.037	0.036	17.158	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	CYS	0	-0.043	0.007	20.903	0.022	0.022	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.014	-0.026	20.589	0.029	0.029	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.049	0.018	24.817	0.006	0.006	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.024	0.001	25.455	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.026	0.002	28.231	0.004	0.004	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.017	-0.010	31.109	0.011	0.011	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.050	0.015	32.568	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.040	-0.029	34.660	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	ILE	0	-0.032	0.005	31.934	0.006	0.006	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.027	-0.003	36.340	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.018	0.010	37.745	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	199	PRO	0	0.033	0.003	40.348	0.004	0.004	0.000	0.000	0.000	0.000
197	A	200	GLN	0	0.011	-0.004	43.256	0.003	0.003	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.007	-0.005	42.151	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.004	0.018	44.604	0.004	0.004	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.061	0.020	45.543	0.003	0.003	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.063	-0.029	45.927	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.901	0.940	39.915	0.003	0.003	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.890	-0.916	46.280	0.006	0.006	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.006	-0.008	46.477	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	GLN	0	0.000	-0.008	50.018	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.815	0.903	52.084	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.889	-0.963	54.700	0.012	0.012	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.030	0.031	56.969	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.089	-0.036	52.304	0.003	0.003	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.864	0.905	43.246	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.093	0.061	48.403	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	215	PRO	0	0.053	0.015	48.617	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.021	-0.007	44.115	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.735	-0.846	43.421	0.019	0.019	0.000	0.000	0.000	0.000
215	A	218	GLN	0	0.020	0.008	43.842	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.035	0.018	44.877	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.034	-0.004	39.705	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	221	ILE	0	0.009	0.018	40.021	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.032	-0.012	40.371	0.004	0.004	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.851	0.916	40.146	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.018	0.002	35.059	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	225	PRO	0	-0.020	0.006	33.318	0.005	0.005	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.019	-0.004	31.973	0.008	0.008	0.000	0.000	0.000	0.000
224	A	227	ALA	0	-0.048	-0.026	33.688	0.003	0.003	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.738	0.841	30.328	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	229	TRP	0	0.001	-0.026	36.573	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.019	0.021	33.334	0.006	0.006	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.871	-0.962	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.014	-0.003	31.892	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.858	-0.956	28.712	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.794	-0.850	27.213	0.007	0.007	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.005	-0.009	26.501	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	236	MET	0	-0.044	0.007	24.846	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.031	0.024	21.257	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	238	PRO	0	-0.001	-0.015	20.769	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.060	0.024	21.863	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.012	0.022	18.336	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.011	-0.001	14.698	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.014	0.003	17.583	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.020	0.020	19.737	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.037	-0.018	15.039	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.763	-0.880	11.456	-0.956	-0.956	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.041	-0.018	11.149	-0.097	-0.097	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.048	-0.032	12.186	0.074	0.074	0.000	0.000	0.000	0.000
245	A	248	ASN	0	0.003	-0.025	12.237	0.185	0.185	0.000	0.000	0.000	0.000
246	A	249	PHE	0	-0.026	-0.004	13.339	0.042	0.042	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.069	-0.025	15.268	0.082	0.082	0.000	0.000	0.000	0.000
248	A	251	ASN	0	0.052	0.017	18.251	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.066	0.043	21.261	0.022	0.022	0.000	0.000	0.000	0.000
250	A	253	HIS	0	-0.026	-0.013	22.544	0.028	0.028	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.022	-0.016	24.749	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.007	0.004	21.823	0.016	0.016	0.000	0.000	0.000	0.000
253	A	256	TYR	0	-0.053	-0.067	25.601	0.002	0.002	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.030	-0.013	26.055	0.005	0.005	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.787	-0.908	28.746	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.020	0.012	30.426	0.006	0.006	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.017	-0.012	31.490	0.011	0.011	0.000	0.000	0.000	0.000
258	A	261	ILE	0	-0.039	-0.011	32.320	0.001	0.001	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.027	-0.024	32.474	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.032	-0.002	31.688	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.053	-0.024	33.832	0.009	0.009	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.004	0.002	36.974	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.024	0.014	40.292	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	267	LYS	1	0.904	0.958	41.337	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.021	-0.010	43.268	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	PRO	0	-0.002	0.005	46.680	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:4:GLN)