FMO DATABASE

FMODB ID: JQVN9

Calculation Name: 3CWV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q1CZR7

Base Structure: X-ray

Registration Date: 2023-09-23

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5273696.269585
FMO2-HF: Nuclear repulsion	5139578.415972
FMO2-HF: Total energy	-134117.853613
FMO2-MP2: Total energy	-134509.899512

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:8:GLY)

Summations of interaction energy for fragment #1(A:8:GLY)

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.
-8.136	-15.57	25.416	-8.65	-9.333	0.016

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.034

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	10	ILE	0	-0.001	0.002	3.681	3.604	5.562	0.196	-0.896	-1.259	0.006
4	A	11	VAL	0	0.057	0.029	2.019	1.466	1.440	3.050	-1.243	-1.783	-0.001
5	A	12	GLU	-1	-0.820	-0.922	1.695	-3.871	-11.879	17.901	-5.364	-4.528	0.008
6	A	13	ASN	0	-0.121	-0.062	3.384	-4.049	-4.138	0.076	0.384	-0.370	0.003
7	A	14	VAL	0	0.000	-0.008	6.108	-0.904	-0.904	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.862	0.916	5.314	-0.978	-0.978	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.926	0.987	7.529	-1.414	-1.414	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.884	0.933	9.315	-0.867	-0.867	0.000	0.000	0.000	0.000
11	A	18	PRO	0	0.119	0.069	11.074	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.043	0.023	12.699	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.092	-0.051	13.962	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	21	TYR	0	-0.037	-0.015	10.233	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	22	CYS	0	-0.023	-0.011	14.344	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.029	0.004	16.512	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.829	-0.920	19.099	0.196	0.196	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.027	-0.004	15.813	0.020	0.020	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.094	0.061	18.704	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.779	-0.877	21.531	0.096	0.096	0.000	0.000	0.000	0.000
21	A	28	TYR	0	0.034	0.030	21.652	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	29	GLY	0	0.031	0.018	19.161	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	30	LEU	0	-0.021	0.000	18.714	0.001	0.001	0.000	0.000	0.000	0.000
24	A	31	HIS	0	-0.002	-0.017	20.034	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	32	HIS	0	-0.068	-0.044	18.942	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	33	LEU	0	0.005	0.032	14.526	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	34	VAL	0	0.013	0.011	17.480	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.031	-0.028	20.414	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	36	PHE	0	0.054	0.026	15.321	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.000	0.001	16.992	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.019	-0.017	19.148	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	39	ASP	-1	-0.902	-0.954	20.435	0.038	0.038	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.071	-0.027	17.239	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.021	0.010	20.457	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	42	TYR	0	0.008	0.006	23.701	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.804	-0.862	22.362	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.878	-0.956	22.483	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	45	ALA	0	-0.015	-0.008	25.380	0.000	0.000	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.746	0.852	26.268	0.027	0.027	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.805	0.895	24.744	0.072	0.072	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.012	0.024	29.273	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.830	-0.883	26.997	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	50	CYS	0	-0.088	-0.044	26.632	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.889	0.943	28.739	0.062	0.062	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.821	-0.901	29.968	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.026	0.008	25.520	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.056	-0.028	26.883	0.007	0.007	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.020	0.018	23.681	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.901	-0.938	25.239	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	57	VAL	0	0.015	0.012	24.941	0.001	0.001	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.045	0.032	25.654	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.030	-0.034	27.088	0.007	0.007	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.883	-0.914	23.415	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	61	GLY	0	-0.003	0.005	23.379	0.004	0.004	0.000	0.000	0.000	0.000
55	A	62	SER	0	-0.087	-0.052	20.826	0.005	0.005	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.008	-0.003	20.058	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.016	-0.014	20.411	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.006	0.001	20.912	0.012	0.012	0.000	0.000	0.000	0.000
59	A	66	PHE	0	-0.015	-0.015	21.777	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	67	CYS	0	-0.028	-0.002	23.498	0.014	0.014	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.011	-0.018	25.287	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.029	0.013	25.275	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.800	0.873	27.353	0.068	0.068	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.027	-0.033	25.242	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	72	VAL	0	-0.027	0.010	20.391	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	73	THR	0	0.023	-0.009	20.493	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	74	ALA	0	0.061	0.019	18.599	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.840	-0.904	16.711	-0.363	-0.363	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.020	-0.020	15.537	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	77	LEU	0	0.002	-0.002	14.787	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.042	0.029	11.806	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.874	0.926	10.623	0.248	0.248	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.026	-0.015	10.135	-0.123	-0.123	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.014	0.002	9.487	0.024	0.024	0.000	0.000	0.000	0.000
75	A	82	THR	0	-0.024	-0.006	5.603	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.014	-0.017	5.749	-0.298	-0.298	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.025	-0.008	7.885	0.171	0.171	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.023	-0.003	11.095	0.057	0.057	0.000	0.000	0.000	0.000
79	A	86	PHE	0	-0.035	-0.016	9.426	0.080	0.080	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.026	-0.026	12.310	0.010	0.010	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.042	0.028	14.887	0.003	0.003	0.000	0.000	0.000	0.000
82	A	89	ARG	1	0.866	0.972	11.259	0.053	0.053	0.000	0.000	0.000	0.000
83	A	90	PRO	0	-0.005	-0.005	13.225	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.069	0.009	16.635	0.002	0.002	0.000	0.000	0.000	0.000
85	A	92	GLY	0	-0.018	-0.018	19.442	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.875	-0.922	20.091	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.017	0.003	19.154	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	95	TRP	0	0.071	0.034	16.835	0.010	0.010	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.033	0.009	16.311	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	97	TRP	0	-0.017	0.019	15.200	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.883	-0.943	15.564	0.020	0.020	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.058	-0.032	15.275	0.032	0.032	0.000	0.000	0.000	0.000
93	A	100	MET	0	0.018	0.006	13.707	0.009	0.009	0.000	0.000	0.000	0.000
94	A	101	LEU	0	0.040	0.016	12.795	0.035	0.035	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.017	0.004	6.990	0.015	0.015	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.005	0.001	8.796	0.086	0.086	0.000	0.000	0.000	0.000
97	A	104	SER	0	-0.009	-0.020	10.770	0.050	0.050	0.000	0.000	0.000	0.000
98	A	105	LEU	0	-0.023	0.007	9.547	0.006	0.006	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.013	0.015	6.686	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.032	-0.012	7.875	0.095	0.095	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.025	-0.008	10.720	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	109	SER	0	0.013	0.000	10.899	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.956	0.982	12.724	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	111	TYR	0	-0.004	0.000	8.718	0.051	0.051	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.032	-0.022	14.777	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.015	-0.008	14.293	0.026	0.026	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.763	-0.841	17.159	-0.166	-0.166	0.000	0.000	0.000	0.000
108	A	115	ILE	0	0.002	-0.013	17.423	0.006	0.006	0.000	0.000	0.000	0.000
109	A	116	TRP	0	-0.005	-0.020	21.738	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.047	-0.008	25.422	0.002	0.002	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.848	-0.906	27.104	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	119	GLY	0	-0.005	-0.004	30.201	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	ARG	1	0.872	0.942	27.115	0.138	0.138	0.000	0.000	0.000	0.000
114	A	121	GLN	0	0.059	0.017	23.917	0.009	0.009	0.000	0.000	0.000	0.000
115	A	122	TRP	0	-0.083	-0.034	17.426	0.025	0.025	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.802	0.850	19.055	0.150	0.150	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.017	-0.003	12.675	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	125	MET	0	0.009	0.016	14.758	0.031	0.031	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.037	0.011	11.026	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.933	-0.977	10.113	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	128	HIS	0	-0.042	-0.039	8.246	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	129	GLY	0	-0.011	0.011	6.809	0.051	0.051	0.000	0.000	0.000	0.000
123	A	130	HIS	0	-0.072	-0.056	1.777	-0.538	-1.807	4.193	-1.531	-1.393	0.000
124	A	131	PRO	0	0.008	0.016	6.206	0.257	0.257	0.000	0.000	0.000	0.000
125	A	132	GLN	0	-0.034	-0.027	9.012	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.019	-0.005	10.584	0.085	0.085	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.937	-0.980	11.637	-0.517	-0.517	0.000	0.000	0.000	0.000
128	A	135	GLY	0	-0.001	0.006	14.065	0.043	0.043	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.018	-0.014	16.576	0.009	0.009	0.000	0.000	0.000	0.000
130	A	137	ALA	0	-0.006	-0.002	20.386	0.005	0.005	0.000	0.000	0.000	0.000
131	A	138	VAL	0	-0.026	0.003	23.041	0.002	0.002	0.000	0.000	0.000	0.000
132	A	139	THR	0	-0.066	-0.007	25.500	0.004	0.004	0.000	0.000	0.000	0.000
133	A	140	PRO	0	0.006	-0.028	29.121	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	MET	0	-0.001	0.003	28.544	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.795	-0.865	26.633	-0.098	-0.098	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.010	-0.017	29.556	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	144	MET	0	-0.031	0.008	28.010	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	145	PRO	0	-0.021	-0.006	26.692	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.033	-0.013	29.957	0.007	0.007	0.000	0.000	0.000	0.000
140	A	147	SER	0	-0.014	-0.002	30.855	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.025	-0.003	30.359	0.004	0.004	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.854	-0.930	31.335	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.849	0.924	25.645	0.125	0.125	0.000	0.000	0.000	0.000
144	A	151	GLY	0	0.023	0.005	25.570	0.012	0.012	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.030	-0.001	18.990	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.892	0.944	21.219	0.097	0.097	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.010	0.015	15.616	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.042	-0.028	17.939	0.013	0.013	0.000	0.000	0.000	0.000
149	A	156	PHE	0	0.037	-0.001	14.941	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.031	0.007	16.113	0.014	0.014	0.000	0.000	0.000	0.000
151	A	158	PRO	0	0.011	0.019	15.505	0.007	0.007	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.775	-0.872	11.766	0.202	0.202	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.030	-0.002	14.729	0.030	0.030	0.000	0.000	0.000	0.000
154	A	161	THR	0	-0.091	-0.051	13.872	0.017	0.017	0.000	0.000	0.000	0.000
155	A	162	ILE	0	-0.058	-0.021	10.601	0.048	0.048	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.058	-0.036	14.405	0.012	0.012	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.946	-0.959	18.187	0.144	0.144	0.000	0.000	0.000	0.000
158	A	165	VAL	0	-0.025	-0.017	21.714	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.036	-0.001	19.258	0.007	0.007	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.040	-0.005	22.800	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	168	PHE	0	0.024	0.003	20.317	0.004	0.004	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.799	-0.889	26.236	0.042	0.042	0.000	0.000	0.000	0.000
163	A	170	ARG	1	0.900	0.905	29.009	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	171	ALA	0	0.013	0.019	30.642	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.692	0.783	27.223	-0.079	-0.079	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.001	0.018	24.613	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	174	SER	0	0.009	0.003	28.459	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.936	0.969	31.684	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.926	0.990	24.796	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	177	CYS	0	-0.046	-0.025	28.704	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	178	ASN	0	0.003	-0.001	30.215	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.878	-0.947	30.508	0.033	0.033	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.011	0.003	26.720	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.010	-0.005	30.559	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	182	ALA	0	-0.010	0.003	33.554	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	183	LEU	0	-0.070	-0.037	30.943	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	ALA	0	-0.023	-0.006	30.749	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	PRO	0	0.044	0.034	32.907	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	186	GLY	0	-0.033	-0.015	36.320	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.006	0.000	28.965	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.885	0.955	33.304	0.031	0.031	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.028	0.018	29.193	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.034	-0.031	30.553	0.003	0.003	0.000	0.000	0.000	0.000
184	A	191	PHE	0	0.015	0.009	27.842	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.014	-0.019	29.836	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.795	-0.902	29.974	0.011	0.011	0.000	0.000	0.000	0.000
187	A	194	LEU	0	0.030	-0.008	28.422	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	GLN	0	-0.010	0.008	31.385	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.782	0.868	34.029	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.012	0.024	35.931	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.830	-0.873	36.062	0.004	0.004	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.965	0.960	31.720	0.029	0.029	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.005	0.024	34.641	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.034	-0.015	34.431	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	TRP	0	0.035	0.005	32.187	0.002	0.002	0.000	0.000	0.000	0.000
196	A	203	HIS	0	-0.024	-0.025	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.008	0.004	37.300	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	PRO	0	-0.002	0.008	38.888	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	GLY	0	0.057	0.025	40.568	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.008	0.002	38.171	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	VAL	0	0.022	-0.023	36.946	0.002	0.002	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.033	0.020	39.469	0.002	0.002	0.000	0.000	0.000	0.000
203	A	210	GLN	0	0.055	0.030	41.429	0.000	0.000	0.000	0.000	0.000	0.000
204	A	211	TRP	0	0.008	-0.008	34.644	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.015	0.003	40.802	0.002	0.002	0.000	0.000	0.000	0.000
206	A	213	HIS	0	0.071	0.053	43.258	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	VAL	0	0.008	-0.002	41.289	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.109	-0.050	39.301	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	THR	0	-0.024	-0.035	43.387	0.001	0.001	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.944	-0.952	46.440	0.008	0.008	0.000	0.000	0.000	0.000
211	A	218	ALA	0	-0.039	-0.013	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	219	ARG	1	0.730	0.825	46.818	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	220	PRO	0	0.044	0.020	51.631	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	221	GLN	0	-0.038	-0.022	49.097	0.000	0.000	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.011	-0.013	53.711	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	223	HIS	0	-0.071	-0.051	50.534	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.015	0.008	53.443	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	GLU	-1	-0.886	-0.934	49.270	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	PRO	0	-0.019	0.016	46.398	0.001	0.001	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.032	-0.008	48.504	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.010	-0.002	44.821	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.031	-0.024	44.102	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	ASP	-1	-0.776	-0.862	39.777	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	231	PHE	0	-0.009	0.004	40.873	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	232	THR	0	0.016	-0.001	37.151	0.000	0.000	0.000	0.000	0.000	0.000
226	A	233	TRP	0	-0.016	-0.018	37.089	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	ASP	-1	-0.909	-0.951	36.471	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	235	GLY	0	0.013	0.004	34.558	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.073	-0.035	32.211	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	237	ARG	1	0.853	0.905	34.312	0.012	0.012	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.033	-0.028	35.544	0.004	0.004	0.000	0.000	0.000	0.000
232	A	239	GLN	0	0.022	0.016	34.936	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	240	CYS	0	-0.089	-0.048	38.922	0.004	0.004	0.000	0.000	0.000	0.000
234	A	241	ALA	0	0.049	0.034	41.543	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.034	-0.030	43.727	0.003	0.003	0.000	0.000	0.000	0.000
236	A	243	GLN	0	0.040	0.011	46.483	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	244	TRP	0	-0.015	-0.012	48.563	0.001	0.001	0.000	0.000	0.000	0.000
238	A	245	CYS	0	-0.016	0.009	49.958	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.960	-0.986	52.788	0.012	0.012	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.813	-0.891	50.817	0.019	0.019	0.000	0.000	0.000	0.000
241	A	248	GLU	-1	-0.878	-0.935	52.541	0.020	0.020	0.000	0.000	0.000	0.000
242	A	249	ASP	-1	-0.898	-0.912	47.119	0.026	0.026	0.000	0.000	0.000	0.000
243	A	250	SER	0	-0.066	-0.046	46.444	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	251	THR	0	-0.034	-0.023	40.946	0.003	0.003	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.006	0.001	40.187	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.046	-0.015	36.204	0.004	0.004	0.000	0.000	0.000	0.000
247	A	254	SER	0	0.006	-0.018	35.653	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	255	PHE	0	0.027	0.003	30.429	0.004	0.004	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.011	0.007	29.457	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	257	ASN	0	0.023	-0.026	25.746	0.001	0.001	0.000	0.000	0.000	0.000
251	A	258	ALA	0	-0.014	0.002	26.757	0.002	0.002	0.000	0.000	0.000	0.000
252	A	259	VAL	0	0.061	0.049	24.048	0.004	0.004	0.000	0.000	0.000	0.000
253	A	260	ARG	1	0.934	0.964	27.518	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	261	THR	0	-0.006	-0.001	29.388	0.006	0.006	0.000	0.000	0.000	0.000
255	A	262	VAL	0	0.002	-0.012	31.288	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	263	ARG	1	0.830	0.900	32.114	-0.075	-0.075	0.000	0.000	0.000	0.000
257	A	264	HIS	0	0.016	0.025	35.193	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	GLY	0	0.073	0.033	35.009	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.032	-0.023	36.648	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	267	HIS	0	0.058	0.026	33.973	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	268	VAL	0	0.033	0.018	37.742	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	269	LYS	1	0.841	0.900	40.160	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	270	GLY	0	0.028	0.019	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	271	VAL	0	0.017	0.007	42.071	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	272	THR	0	0.001	0.005	43.949	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	273	GLN	0	-0.004	-0.004	46.159	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.010	0.016	47.454	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	275	LEU	0	0.026	0.028	48.812	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	276	ARG	1	0.888	0.918	49.588	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	277	GLY	0	-0.036	-0.027	51.974	0.000	0.000	0.000	0.000	0.000	0.000
271	A	278	ALA	0	-0.017	-0.007	53.314	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	279	LEU	0	0.047	0.025	53.938	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	280	ALA	0	-0.032	0.006	56.403	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.950	0.969	57.178	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.011	0.015	57.871	0.000	0.000	0.000	0.000	0.000	0.000
276	A	283	SER	0	-0.029	-0.026	60.442	0.000	0.000	0.000	0.000	0.000	0.000
277	A	284	GLY	0	0.006	0.010	62.642	0.000	0.000	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.814	-0.868	61.191	0.012	0.012	0.000	0.000	0.000	0.000
279	A	286	THR	0	0.016	-0.001	58.894	0.000	0.000	0.000	0.000	0.000	0.000
280	A	287	ARG	1	0.873	0.911	51.202	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	288	GLY	0	-0.066	-0.023	55.120	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	ALA	0	0.025	0.019	56.528	0.001	0.001	0.000	0.000	0.000	0.000
283	A	290	PHE	0	0.013	0.014	54.936	0.000	0.000	0.000	0.000	0.000	0.000
284	A	291	PRO	0	-0.007	0.014	52.753	0.001	0.001	0.000	0.000	0.000	0.000
285	A	292	TRP	0	0.074	0.003	45.143	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	293	ALA	0	0.012	0.003	49.616	0.000	0.000	0.000	0.000	0.000	0.000
287	A	294	ARG	1	0.945	0.988	50.525	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	295	VAL	0	0.003	0.001	50.841	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	296	ALA	0	-0.007	-0.012	47.564	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	297	GLN	0	0.010	0.009	49.265	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	GLY	0	0.137	0.082	50.811	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	299	LEU	0	-0.117	-0.038	46.486	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	300	THR	0	0.042	0.023	43.108	0.003	0.003	0.000	0.000	0.000	0.000
294	A	301	ALA	0	-0.019	-0.027	43.437	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	302	ILE	0	-0.015	-0.004	37.603	0.003	0.003	0.000	0.000	0.000	0.000
296	A	303	VAL	0	-0.036	-0.024	38.128	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	304	ALA	0	0.015	0.010	34.048	0.004	0.004	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.037	-0.010	32.426	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	306	SER	0	0.008	0.004	30.525	0.001	0.001	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.041	0.002	29.439	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	PRO	0	0.021	0.022	26.855	0.001	0.001	0.000	0.000	0.000	0.000
302	A	309	ARG	1	0.918	0.951	19.653	0.041	0.041	0.000	0.000	0.000	0.000
303	A	310	ARG	1	0.954	0.975	24.078	0.021	0.021	0.000	0.000	0.000	0.000
304	A	311	GLN	0	-0.022	-0.015	25.176	0.001	0.001	0.000	0.000	0.000	0.000
305	A	312	MET	0	-0.051	0.004	26.472	0.003	0.003	0.000	0.000	0.000	0.000
306	A	313	ALA	0	0.020	0.021	27.077	0.006	0.006	0.000	0.000	0.000	0.000
307	A	314	PHE	0	0.046	0.005	26.265	0.000	0.000	0.000	0.000	0.000	0.000
308	A	315	ALA	0	-0.007	-0.005	29.961	0.000	0.000	0.000	0.000	0.000	0.000
309	A	316	GLY	0	0.024	0.010	29.212	0.001	0.001	0.000	0.000	0.000	0.000
310	A	317	PRO	0	-0.001	-0.012	24.643	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	318	THR	0	-0.036	-0.043	24.648	0.007	0.007	0.000	0.000	0.000	0.000
312	A	319	LYS	1	0.899	0.958	22.872	-0.090	-0.090	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.725	-0.803	27.422	0.079	0.079	0.000	0.000	0.000	0.000
314	A	321	LEU	0	-0.054	-0.022	30.522	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	322	LEU	0	0.008	0.008	30.865	0.002	0.002	0.000	0.000	0.000	0.000
316	A	323	ALA	0	-0.018	-0.033	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	324	ILE	0	0.028	0.028	31.554	0.001	0.001	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.034	0.007	34.478	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	326	GLY	0	0.022	0.011	37.546	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	327	LEU	0	0.019	0.015	35.450	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.795	-0.888	39.188	0.023	0.023	0.000	0.000	0.000	0.000
322	A	329	GLU	-1	-0.822	-0.906	41.619	0.010	0.010	0.000	0.000	0.000	0.000
323	A	330	ALA	0	-0.021	0.004	41.463	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	331	ILE	0	0.022	0.022	38.964	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	332	ARG	1	0.806	0.872	43.478	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	333	LYS	1	0.869	0.926	46.678	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	334	GLN	0	0.017	0.030	44.932	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	335	LEU	0	0.027	0.002	44.066	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	336	GLN	0	-0.026	0.006	48.254	0.001	0.001	0.000	0.000	0.000	0.000
330	A	337	PRO	0	-0.014	-0.015	50.896	0.000	0.000	0.000	0.000	0.000	0.000
331	A	338	LEU	0	0.040	0.024	48.513	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	PHE	0	0.038	0.008	47.631	0.000	0.000	0.000	0.000	0.000	0.000
333	A	340	ILE	0	-0.053	-0.030	52.767	0.000	0.000	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.825	-0.889	56.122	0.001	0.001	0.000	0.000	0.000	0.000
335	A	342	LEU	0	-0.010	0.003	51.466	0.000	0.000	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.041	-0.032	53.753	0.000	0.000	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.808	0.922	57.008	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	345	GLU	-1	-0.895	-0.950	60.137	0.003	0.003	0.000	0.000	0.000	0.000
339	A	346	HIS	0	-0.024	0.005	53.335	0.000	0.000	0.000	0.000	0.000	0.000
340	A	347	PRO	0	0.029	-0.003	57.262	0.001	0.001	0.000	0.000	0.000	0.000
341	A	348	VAL	0	0.013	0.015	54.288	0.001	0.001	0.000	0.000	0.000	0.000
342	A	349	THR	0	0.001	-0.032	57.602	0.001	0.001	0.000	0.000	0.000	0.000
343	A	350	PRO	0	0.026	0.017	58.865	0.001	0.001	0.000	0.000	0.000	0.000
344	A	351	ALA	0	0.044	0.022	58.991	0.001	0.001	0.000	0.000	0.000	0.000
345	A	352	LEU	0	-0.002	-0.001	54.050	0.001	0.001	0.000	0.000	0.000	0.000
346	A	353	LEU	0	-0.044	-0.027	57.938	0.001	0.001	0.000	0.000	0.000	0.000
347	A	354	ALA	0	-0.032	-0.018	60.682	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	ARG	1	0.846	0.928	53.286	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	356	ARG	1	0.746	0.867	59.364	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)