FMO DATABASE

FMODB ID: GNV51

Calculation Name: 3CXB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CXB

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IWE5

Base Structure: X-ray

Registration Date: 2023-03-14

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4491690.966093
FMO2-HF: Nuclear repulsion	4366151.72487
FMO2-HF: Total energy	-125539.241223
FMO2-MP2: Total energy	-125900.172659

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:21:ASN)

Summations of interaction energy for fragment #1(A:21:ASN)

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.
-21.383	-16.732	4.749	-4.16	-5.24	0.036

Interaction energy analysis for fragmet #1(A:21:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.026

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	23	LYS	1	0.812	0.938	3.446	-3.824	0.301	-0.011	-2.148	-1.967	0.005
4	A	24	GLU	-1	-0.755	-0.866	5.228	3.318	3.361	-0.001	-0.005	-0.036	0.000
5	A	25	ALA	0	-0.020	-0.001	7.430	0.835	0.835	0.000	0.000	0.000	0.000
6	A	26	TRP	0	0.086	0.025	8.721	0.183	0.183	0.000	0.000	0.000	0.000
7	A	27	TRP	0	0.020	0.013	8.166	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.814	0.906	2.278	-22.135	-21.652	4.761	-2.007	-3.237	0.031
9	A	29	VAL	0	0.008	0.011	7.549	-0.340	-0.340	0.000	0.000	0.000	0.000
10	A	30	LEU	0	0.025	0.024	10.895	-0.233	-0.233	0.000	0.000	0.000	0.000
11	A	31	TRP	0	-0.022	-0.021	7.471	-0.230	-0.230	0.000	0.000	0.000	0.000
12	A	32	GLU	-1	-0.877	-0.940	8.810	0.991	0.991	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.873	0.928	10.968	-0.803	-0.803	0.000	0.000	0.000	0.000
14	A	34	ILE	0	-0.005	0.007	12.943	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.757	0.884	10.451	-0.773	-0.773	0.000	0.000	0.000	0.000
16	A	36	ASP	-1	-0.872	-0.954	12.908	0.367	0.367	0.000	0.000	0.000	0.000
17	A	37	PHE	0	0.009	0.006	16.181	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.018	0.002	14.383	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	39	PHE	0	0.052	0.029	17.640	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.043	-0.027	17.111	0.009	0.009	0.000	0.000	0.000	0.000
21	A	41	THR	0	0.034	0.000	16.089	0.007	0.007	0.000	0.000	0.000	0.000
22	A	42	GLY	0	0.023	0.024	16.918	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	43	LYS	1	1.015	1.004	12.560	-0.177	-0.177	0.000	0.000	0.000	0.000
24	A	44	ALA	0	-0.007	-0.008	12.112	0.033	0.033	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.953	0.979	13.099	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	46	ALA	0	0.074	0.040	14.609	0.000	0.000	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.841	-0.912	8.573	0.340	0.340	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.865	0.914	7.978	0.138	0.138	0.000	0.000	0.000	0.000
29	A	49	CYS	0	0.012	0.027	13.299	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.026	-0.002	12.417	0.018	0.018	0.000	0.000	0.000	0.000
31	A	51	HIS	0	-0.053	-0.021	10.875	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.812	-0.892	12.796	0.105	0.105	0.000	0.000	0.000	0.000
33	A	53	MET	0	-0.033	-0.014	16.442	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	54	LEU	0	-0.027	-0.024	14.705	0.001	0.001	0.000	0.000	0.000	0.000
35	A	55	PHE	0	-0.030	-0.016	11.377	0.105	0.105	0.000	0.000	0.000	0.000
36	A	56	ALA	0	-0.001	0.016	12.613	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	57	GLU	-1	-0.900	-0.947	15.124	0.020	0.020	0.000	0.000	0.000	0.000
38	A	58	ARG	1	0.875	0.925	17.792	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	59	ALA	0	0.037	0.028	19.666	0.004	0.004	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.003	0.019	20.165	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	61	THR	0	0.011	-0.019	22.931	0.009	0.009	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.820	0.882	26.197	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	63	GLU	-1	-0.771	-0.872	27.501	0.109	0.109	0.000	0.000	0.000	0.000
44	A	64	ARG	1	0.715	0.798	20.811	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.011	-0.011	22.452	0.009	0.009	0.000	0.000	0.000	0.000
46	A	66	THR	0	0.004	-0.014	23.656	0.016	0.016	0.000	0.000	0.000	0.000
47	A	67	GLU	-1	-0.843	-0.884	25.290	0.089	0.089	0.000	0.000	0.000	0.000
48	A	68	ILE	0	0.021	0.017	18.943	0.009	0.009	0.000	0.000	0.000	0.000
49	A	69	PHE	0	-0.019	-0.008	21.120	0.019	0.019	0.000	0.000	0.000	0.000
50	A	70	PHE	0	0.001	-0.012	22.739	0.008	0.008	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.816	-0.876	21.360	0.112	0.112	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.063	-0.034	16.384	0.002	0.002	0.000	0.000	0.000	0.000
53	A	73	LYS	1	0.866	0.924	20.227	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.864	-0.922	23.421	0.101	0.101	0.000	0.000	0.000	0.000
55	A	75	LEU	0	-0.076	-0.040	18.043	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	76	ALA	0	0.005	0.009	20.438	0.004	0.004	0.000	0.000	0.000	0.000
57	A	77	CYS	0	-0.036	-0.015	21.390	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	78	ALA	0	0.043	0.002	23.657	0.011	0.011	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.022	-0.015	25.242	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	80	GLN	0	0.031	0.025	21.590	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.760	0.863	24.141	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	82	ASP	-1	-0.803	-0.887	25.937	0.215	0.215	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.747	0.854	23.103	-0.255	-0.255	0.000	0.000	0.000	0.000
64	A	84	PHE	0	-0.041	-0.013	19.723	0.024	0.024	0.000	0.000	0.000	0.000
65	A	85	GLN	0	-0.014	-0.002	25.128	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	86	VAL	0	0.013	-0.008	27.568	0.012	0.012	0.000	0.000	0.000	0.000
67	A	87	HIS	0	0.002	0.011	30.254	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.027	-0.002	33.045	0.006	0.006	0.000	0.000	0.000	0.000
69	A	89	PRO	0	-0.027	-0.003	33.874	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	90	HIS	0	0.010	-0.016	35.961	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.796	-0.869	38.881	0.106	0.106	0.000	0.000	0.000	0.000
72	A	92	ASN	0	-0.020	-0.001	38.707	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.726	-0.840	38.424	0.105	0.105	0.000	0.000	0.000	0.000
74	A	94	ALA	0	-0.084	-0.035	38.804	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	95	THR	0	-0.068	-0.046	33.735	0.004	0.004	0.000	0.000	0.000	0.000
76	A	96	ILE	0	0.003	0.005	31.350	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.023	-0.011	27.996	0.009	0.009	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.008	-0.002	25.479	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.818	0.889	23.952	-0.233	-0.233	0.000	0.000	0.000	0.000
80	A	100	ILE	0	0.008	0.007	18.918	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	101	MET	0	-0.040	-0.001	21.735	0.037	0.037	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.759	-0.864	20.625	0.507	0.507	0.000	0.000	0.000	0.000
83	A	103	GLN	0	0.010	-0.017	21.478	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.047	-0.025	24.059	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	105	GLU	-1	-0.790	-0.887	26.074	0.223	0.223	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.936	-0.949	24.034	0.327	0.327	0.000	0.000	0.000	0.000
87	A	107	ASN	0	-0.064	-0.045	23.465	0.028	0.028	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.815	-0.906	23.027	0.294	0.294	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.021	-0.009	17.580	0.048	0.048	0.000	0.000	0.000	0.000
90	A	110	LEU	0	-0.013	-0.014	17.154	0.075	0.075	0.000	0.000	0.000	0.000
91	A	111	ARG	1	0.838	0.919	19.660	-0.337	-0.337	0.000	0.000	0.000	0.000
92	A	112	ILE	0	0.033	0.025	21.799	0.015	0.015	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.020	0.005	24.832	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	114	GLN	0	0.005	-0.014	28.251	0.000	0.000	0.000	0.000	0.000	0.000
95	A	115	ASN	0	0.021	0.020	30.744	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	116	THR	0	0.042	0.014	34.239	0.000	0.000	0.000	0.000	0.000	0.000
97	A	117	ASP	-1	-0.830	-0.903	35.933	0.097	0.097	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.026	-0.015	31.123	0.001	0.001	0.000	0.000	0.000	0.000
99	A	119	PHE	0	-0.004	0.002	25.282	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.023	-0.001	25.406	0.004	0.004	0.000	0.000	0.000	0.000
101	A	121	CYS	0	-0.023	-0.012	20.429	0.006	0.006	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.840	-0.914	21.017	0.348	0.348	0.000	0.000	0.000	0.000
103	A	123	VAL	0	0.028	0.002	14.509	0.000	0.000	0.000	0.000	0.000	0.000
104	A	124	MET	0	-0.045	-0.016	15.330	0.053	0.053	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.036	0.033	18.499	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.071	-0.042	17.263	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.007	-0.007	19.664	0.013	0.013	0.000	0.000	0.000	0.000
108	A	128	TYR	0	-0.020	-0.025	13.296	0.059	0.059	0.000	0.000	0.000	0.000
109	A	129	PHE	0	-0.020	-0.015	19.643	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.001	-0.008	22.664	0.001	0.001	0.000	0.000	0.000	0.000
111	A	131	MET	0	-0.024	0.004	25.259	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	132	LYS	1	0.869	0.910	28.035	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.802	-0.858	30.940	0.110	0.110	0.000	0.000	0.000	0.000
114	A	134	ARG	1	0.959	0.954	32.507	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	135	PRO	0	-0.007	0.018	34.893	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.796	-0.892	37.108	0.062	0.062	0.000	0.000	0.000	0.000
117	A	137	ILE	0	-0.027	-0.023	39.998	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	LEU	0	-0.028	0.005	42.034	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.885	0.939	39.247	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	140	SER	0	-0.061	-0.041	43.608	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	HIS	0	-0.047	-0.030	46.773	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	142	PRO	0	0.001	-0.008	47.873	0.002	0.002	0.000	0.000	0.000	0.000
123	A	143	GLN	0	-0.042	-0.023	48.926	0.003	0.003	0.000	0.000	0.000	0.000
124	A	144	MET	0	-0.049	-0.016	48.860	0.001	0.001	0.000	0.000	0.000	0.000
125	A	145	THR	0	-0.009	0.002	43.641	0.000	0.000	0.000	0.000	0.000	0.000
126	A	146	ALA	0	-0.024	-0.021	44.526	0.000	0.000	0.000	0.000	0.000	0.000
127	A	147	MET	0	-0.015	-0.002	39.935	0.004	0.004	0.000	0.000	0.000	0.000
128	A	148	ILE	0	0.003	0.015	38.904	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.919	0.979	38.186	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.834	0.900	33.457	-0.105	-0.105	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.852	0.913	36.079	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	152	TYR	0	-0.075	-0.070	31.784	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	153	SER	0	-0.005	-0.017	35.145	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.895	-0.960	34.715	0.105	0.105	0.000	0.000	0.000	0.000
135	A	155	ILE	0	-0.051	-0.021	35.753	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.056	-0.033	34.947	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.790	-0.846	29.878	0.143	0.143	0.000	0.000	0.000	0.000
138	A	158	TYR	0	-0.028	-0.032	28.240	0.008	0.008	0.000	0.000	0.000	0.000
139	A	159	PRO	0	-0.017	-0.002	30.843	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	160	LEU	0	-0.018	-0.006	33.762	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	161	PRO	0	-0.002	-0.032	37.101	0.003	0.003	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.018	-0.013	39.897	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	163	THR	0	-0.005	-0.032	41.496	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.021	0.002	42.654	0.003	0.003	0.000	0.000	0.000	0.000
145	A	165	CYS	0	-0.073	-0.023	43.906	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.052	0.022	45.705	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	167	ASN	0	-0.008	-0.013	47.229	0.002	0.002	0.000	0.000	0.000	0.000
148	A	168	PRO	0	0.055	0.018	49.115	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	169	ALA	0	0.040	0.022	52.342	0.001	0.001	0.000	0.000	0.000	0.000
150	A	170	GLY	0	-0.059	-0.041	54.094	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	171	ALA	0	-0.052	-0.014	55.190	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	172	PRO	0	0.007	0.002	53.322	0.001	0.001	0.000	0.000	0.000	0.000
153	A	173	ILE	0	-0.006	0.003	45.620	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	174	LEU	0	0.026	0.018	49.976	0.000	0.000	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.056	-0.069	46.758	0.005	0.005	0.000	0.000	0.000	0.000
156	A	176	VAL	0	0.046	0.058	48.072	0.001	0.001	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.017	0.000	46.544	0.002	0.002	0.000	0.000	0.000	0.000
158	A	178	LEU	0	-0.016	-0.023	43.819	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	179	ASP	-1	-0.786	-0.883	43.941	0.070	0.070	0.000	0.000	0.000	0.000
160	A	180	ASN	0	-0.065	-0.047	44.996	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	181	ILE	0	-0.023	-0.015	43.549	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	182	GLU	-1	-0.795	-0.877	40.526	0.086	0.086	0.000	0.000	0.000	0.000
163	A	183	GLY	0	0.016	0.014	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.024	-0.042	47.008	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.010	0.009	40.841	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	186	TYR	0	0.012	-0.006	41.116	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	187	THR	0	-0.037	-0.016	45.898	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.794	-0.898	46.695	0.037	0.037	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.059	-0.017	42.671	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	190	ARG	1	0.864	0.934	46.004	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	191	LYS	1	0.849	0.906	49.366	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	192	GLY	0	-0.050	-0.018	50.526	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	193	HIS	0	-0.003	-0.007	42.794	0.000	0.000	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.014	0.020	41.439	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.809	-0.898	40.265	0.051	0.051	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.026	0.016	42.734	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	197	TRP	0	-0.030	-0.031	42.615	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.886	0.931	37.770	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.007	0.009	41.550	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	200	GLN	0	-0.030	-0.016	42.840	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	201	GLU	-1	-0.771	-0.880	42.874	0.034	0.034	0.000	0.000	0.000	0.000
182	A	202	LYS	1	0.939	0.981	35.597	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.005	-0.005	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	204	THR	0	-0.013	-0.037	43.270	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	TYR	0	-0.069	-0.055	40.759	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	206	LEU	0	0.006	0.000	37.344	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.043	0.019	41.484	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	208	ALA	0	-0.001	-0.004	44.516	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	209	LYS	1	0.762	0.881	40.289	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	210	ILE	0	0.003	-0.002	40.081	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	211	GLN	0	-0.014	-0.011	42.912	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.014	-0.005	44.978	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.053	0.026	42.906	0.000	0.000	0.000	0.000	0.000	0.000
194	A	214	ILE	0	-0.017	-0.002	43.871	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.799	-0.859	46.233	0.005	0.005	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.832	0.888	41.356	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.018	-0.021	44.079	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	218	THR	0	0.002	-0.017	46.276	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	219	ARG	1	0.735	0.851	49.764	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	220	ILE	0	-0.027	-0.019	44.597	0.000	0.000	0.000	0.000	0.000	0.000
201	A	221	LEU	0	-0.022	-0.008	44.880	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	222	HIS	0	-0.002	0.010	49.458	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	223	HIS	0	-0.036	-0.010	49.200	0.001	0.001	0.000	0.000	0.000	0.000
204	A	224	ALA	0	-0.006	0.005	50.133	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	225	ASN	0	-0.016	-0.006	52.180	0.002	0.002	0.000	0.000	0.000	0.000
206	A	226	ILE	0	0.034	0.016	47.395	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	227	SER	0	0.025	0.018	51.030	0.002	0.002	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.874	-0.947	51.641	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	229	SER	0	-0.032	-0.013	51.233	0.000	0.000	0.000	0.000	0.000	0.000
210	A	230	THR	0	-0.012	-0.007	46.831	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	231	GLN	0	0.001	-0.015	47.202	0.001	0.001	0.000	0.000	0.000	0.000
212	A	232	GLN	0	0.059	0.028	47.501	0.002	0.002	0.000	0.000	0.000	0.000
213	A	233	ASN	0	-0.052	-0.038	46.184	0.001	0.001	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.063	0.038	43.311	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	235	PHE	0	0.007	0.022	42.774	0.001	0.001	0.000	0.000	0.000	0.000
216	A	236	LEU	0	-0.029	-0.016	43.612	0.001	0.001	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.884	-0.933	39.956	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	238	THR	0	0.030	-0.022	38.399	0.000	0.000	0.000	0.000	0.000	0.000
219	A	239	MET	0	-0.037	0.003	38.836	0.003	0.003	0.000	0.000	0.000	0.000
220	A	240	ALA	0	-0.010	-0.004	39.862	0.001	0.001	0.000	0.000	0.000	0.000
221	A	241	MET	0	-0.044	-0.015	35.226	0.000	0.000	0.000	0.000	0.000	0.000
222	A	242	CYS	0	-0.063	-0.023	34.924	0.002	0.002	0.000	0.000	0.000	0.000
223	A	243	GLY	0	-0.047	-0.014	36.619	0.004	0.004	0.000	0.000	0.000	0.000
224	A	244	LEU	0	-0.052	-0.029	37.721	0.003	0.003	0.000	0.000	0.000	0.000
225	A	245	LYS	1	0.892	0.936	40.948	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	246	GLN	0	0.030	0.007	44.699	0.001	0.001	0.000	0.000	0.000	0.000
227	A	247	LEU	0	-0.032	-0.042	47.842	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.791	-0.853	48.459	0.017	0.017	0.000	0.000	0.000	0.000
229	A	249	ILE	0	-0.013	0.016	51.874	0.000	0.000	0.000	0.000	0.000	0.000
230	A	250	PRO	0	0.005	0.005	55.594	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	251	PRO	0	0.039	0.009	51.718	0.000	0.000	0.000	0.000	0.000	0.000
232	A	252	PRO	0	-0.023	-0.021	52.025	0.001	0.001	0.000	0.000	0.000	0.000
233	A	253	HIS	0	0.072	0.026	53.929	0.002	0.002	0.000	0.000	0.000	0.000
234	A	254	THR	0	-0.065	-0.015	55.544	0.001	0.001	0.000	0.000	0.000	0.000
235	A	255	HIS	1	0.863	0.924	47.216	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	256	ILE	0	0.004	0.000	50.978	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	257	PRO	0	0.019	0.014	47.815	0.002	0.002	0.000	0.000	0.000	0.000
238	A	258	ILE	0	0.040	0.003	41.740	0.001	0.001	0.000	0.000	0.000	0.000
239	A	259	GLU	-1	-0.829	-0.900	46.101	0.033	0.033	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.740	0.862	48.244	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	261	MET	0	-0.017	-0.005	44.980	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	VAL	0	0.019	0.007	46.327	0.001	0.001	0.000	0.000	0.000	0.000
243	A	263	LYS	1	0.869	0.922	48.477	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.800	-0.864	51.998	0.037	0.037	0.000	0.000	0.000	0.000
245	A	265	VAL	0	-0.019	-0.015	47.915	0.000	0.000	0.000	0.000	0.000	0.000
246	A	266	LEU	0	-0.016	0.003	48.450	0.001	0.001	0.000	0.000	0.000	0.000
247	A	267	LEU	0	-0.034	-0.011	51.838	0.000	0.000	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.038	-0.007	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	ASP	-1	-0.800	-0.886	53.528	0.054	0.054	0.000	0.000	0.000	0.000
250	A	270	LYS	1	0.870	0.920	55.509	-0.044	-0.044	0.000	0.000	0.000	0.000
251	A	271	THR	0	0.000	-0.018	52.563	0.000	0.000	0.000	0.000	0.000	0.000
252	A	272	PHE	0	-0.085	-0.042	55.601	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	273	GLN	0	0.014	0.024	54.345	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	274	ALA	0	-0.022	-0.007	58.385	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	275	PHE	0	0.016	0.013	61.473	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	276	LEU	0	0.022	0.006	62.705	0.000	0.000	0.000	0.000	0.000	0.000
257	A	277	VAL	0	0.008	0.016	65.233	0.000	0.000	0.000	0.000	0.000	0.000
258	A	278	THR	0	-0.035	-0.027	64.784	0.001	0.001	0.000	0.000	0.000	0.000
259	A	279	ASH	0	-0.049	-0.026	60.735	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	280	PRO	0	0.020	0.006	56.771	0.001	0.001	0.000	0.000	0.000	0.000
261	A	281	SER	0	0.110	0.044	59.363	0.000	0.000	0.000	0.000	0.000	0.000
262	A	282	THR	0	-0.056	-0.012	54.499	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	283	SER	0	0.071	0.017	54.876	0.001	0.001	0.000	0.000	0.000	0.000
264	A	284	GLN	0	0.007	0.007	54.845	0.002	0.002	0.000	0.000	0.000	0.000
265	A	285	SER	0	0.021	0.006	52.107	0.000	0.000	0.000	0.000	0.000	0.000
266	A	286	MET	0	0.027	0.027	50.401	0.001	0.001	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.007	-0.002	49.909	0.002	0.002	0.000	0.000	0.000	0.000
268	A	288	ALA	0	0.033	0.013	50.110	0.001	0.001	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.743	-0.852	45.556	0.040	0.040	0.000	0.000	0.000	0.000
270	A	290	ILE	0	-0.011	-0.013	45.408	0.003	0.003	0.000	0.000	0.000	0.000
271	A	291	VAL	0	-0.001	-0.007	45.481	0.003	0.003	0.000	0.000	0.000	0.000
272	A	292	GLU	-1	-0.799	-0.876	42.898	0.034	0.034	0.000	0.000	0.000	0.000
273	A	293	ALA	0	0.026	0.018	41.266	0.002	0.002	0.000	0.000	0.000	0.000
274	A	294	ILE	0	-0.005	-0.003	40.556	0.005	0.005	0.000	0.000	0.000	0.000
275	A	295	SER	0	-0.016	-0.028	41.230	0.003	0.003	0.000	0.000	0.000	0.000
276	A	296	ASP	-1	-0.721	-0.839	38.322	0.042	0.042	0.000	0.000	0.000	0.000
277	A	297	GLN	0	-0.006	-0.004	36.190	0.009	0.009	0.000	0.000	0.000	0.000
278	A	298	VAL	0	0.001	0.005	36.918	0.005	0.005	0.000	0.000	0.000	0.000
279	A	299	PHE	0	0.014	0.006	36.551	0.002	0.002	0.000	0.000	0.000	0.000
280	A	300	HIS	1	0.750	0.857	29.975	-0.082	-0.082	0.000	0.000	0.000	0.000
281	A	301	ALA	0	0.000	0.003	33.452	0.004	0.004	0.000	0.000	0.000	0.000
282	A	302	ILE	0	-0.034	-0.013	34.214	0.003	0.003	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.053	-0.032	34.934	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	304	ARG	1	0.821	0.927	28.696	-0.103	-0.103	0.000	0.000	0.000	0.000
285	A	305	ILE	0	0.032	0.021	30.224	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.803	-0.918	31.882	0.046	0.046	0.000	0.000	0.000	0.000
287	A	307	PRO	0	-0.006	0.010	33.480	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	308	GLN	0	0.028	-0.006	35.892	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	309	ALA	0	-0.058	-0.017	32.243	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	310	ILE	0	0.009	0.001	34.183	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	311	GLN	0	-0.038	-0.020	36.642	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	312	LYS	1	0.876	0.948	32.960	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	313	MET	0	0.080	0.040	34.435	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	314	ALA	0	-0.008	0.003	36.371	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	315	GLU	-1	-0.840	-0.892	39.720	0.009	0.009	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.941	-0.967	33.947	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	317	GLN	0	-0.044	-0.040	37.655	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	318	LEU	0	-0.005	0.007	39.853	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	319	THR	0	-0.027	-0.028	40.757	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	320	THR	0	-0.025	-0.002	37.867	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.017	-0.013	40.766	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	322	HIS	0	-0.020	-0.003	43.501	0.000	0.000	0.000	0.000	0.000	0.000
303	A	323	VAL	0	0.076	0.050	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	324	ARG	1	0.907	0.961	40.402	0.035	0.035	0.000	0.000	0.000	0.000
305	A	325	SER	0	-0.090	-0.071	44.329	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	326	GLU	-1	-0.905	-0.932	47.105	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	327	GLN	0	-0.163	-0.082	45.212	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASN)