FMO DATABASE

FMODB ID: VRYQ1

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	OptH
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	-4489084.373598
FMO2-HF: Nuclear repulsion	4363549.761611
FMO2-HF: Total energy	-125534.611987
FMO2-MP2: Total energy	-125896.08295

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.
-16.2	-10.625	2.293	-3.456	-4.413	0.02

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 : -0.036 / q_NPA : -0.040

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	0.802	0.938	3.005	-2.131	1.005	0.001	-1.449	-1.689	-0.003
4	A	24	GLU	-1	-0.826	-0.909	4.941	2.137	2.150	-0.001	-0.002	-0.009	0.000
5	A	25	ALA	0	-0.025	-0.007	7.451	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	26	TRP	0	0.092	-0.007	9.205	-0.172	-0.172	0.000	0.000	0.000	0.000
7	A	27	TRP	0	0.044	0.032	7.781	-0.099	-0.099	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.896	0.938	2.312	-15.648	-13.222	2.293	-2.005	-2.715	0.023
9	A	29	VAL	0	-0.015	0.038	7.253	-0.290	-0.290	0.000	0.000	0.000	0.000
10	A	30	LEU	0	0.041	0.023	10.793	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	31	TRP	0	-0.008	-0.029	7.871	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	32	GLU	-1	-0.895	-0.942	8.733	-1.414	-1.414	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.932	0.969	11.136	0.036	0.036	0.000	0.000	0.000	0.000
14	A	34	ILE	0	0.013	0.026	13.139	0.005	0.005	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.837	0.918	10.311	1.028	1.028	0.000	0.000	0.000	0.000
16	A	36	ASP	-1	-0.935	-0.976	13.358	-0.628	-0.628	0.000	0.000	0.000	0.000
17	A	37	PHE	0	-0.045	-0.021	16.432	0.046	0.046	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.043	-0.020	15.583	0.045	0.045	0.000	0.000	0.000	0.000
19	A	39	PHE	0	0.031	0.021	17.284	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.006	-0.011	16.990	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	41	THR	0	-0.008	-0.019	16.079	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	42	GLY	0	0.033	0.026	16.524	0.029	0.029	0.000	0.000	0.000	0.000
23	A	43	LYS	1	1.050	1.028	11.043	1.018	1.018	0.000	0.000	0.000	0.000
24	A	44	ALA	0	0.000	-0.004	11.488	0.009	0.009	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.962	0.973	12.560	0.185	0.185	0.000	0.000	0.000	0.000
26	A	46	ALA	0	0.084	0.047	14.926	0.045	0.045	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.927	-0.951	8.308	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.984	0.972	8.547	-0.273	-0.273	0.000	0.000	0.000	0.000
29	A	49	CYS	0	0.006	0.028	12.704	0.045	0.045	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.028	0.010	12.137	0.036	0.036	0.000	0.000	0.000	0.000
31	A	51	HIS	0	-0.056	-0.020	9.756	0.006	0.006	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.794	-0.862	12.369	0.179	0.179	0.000	0.000	0.000	0.000
33	A	53	MET	0	-0.059	-0.023	15.791	0.000	0.000	0.000	0.000	0.000	0.000
34	A	54	LEU	0	-0.039	-0.046	14.384	0.000	0.000	0.000	0.000	0.000	0.000
35	A	55	PHE	0	-0.052	-0.028	11.382	0.054	0.054	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.022	0.028	12.505	0.060	0.060	0.000	0.000	0.000	0.000
37	A	57	GLU	-1	-0.970	-0.987	14.981	0.367	0.367	0.000	0.000	0.000	0.000
38	A	58	ARG	1	0.924	0.950	17.524	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	59	ALA	0	0.033	0.026	19.379	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.000	0.018	19.948	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	61	THR	0	-0.004	-0.012	22.538	0.002	0.002	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.875	0.901	25.497	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	63	GLU	-1	-0.873	-0.942	27.277	0.050	0.050	0.000	0.000	0.000	0.000
44	A	64	ARG	1	0.735	0.808	20.107	-0.091	-0.091	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.007	0.002	22.133	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	66	THR	0	-0.033	-0.022	23.698	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	67	GLU	-1	-0.812	-0.882	24.802	0.046	0.046	0.000	0.000	0.000	0.000
48	A	68	ILE	0	0.026	0.009	18.667	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	69	PHE	0	-0.027	0.000	21.109	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	70	PHE	0	0.026	-0.013	22.766	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.867	-0.903	21.034	0.009	0.009	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.040	-0.018	16.719	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	73	LYS	1	0.864	0.924	20.540	0.015	0.015	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.987	-1.003	23.603	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	75	LEU	0	-0.029	-0.007	17.884	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.014	-0.012	20.714	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	77	CYS	0	-0.047	-0.006	21.610	0.020	0.020	0.000	0.000	0.000	0.000
58	A	78	ALA	0	0.042	-0.009	23.962	0.010	0.010	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.024	-0.007	25.089	0.014	0.014	0.000	0.000	0.000	0.000
60	A	80	GLN	0	0.066	0.019	21.464	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.883	0.952	24.358	0.123	0.123	0.000	0.000	0.000	0.000
62	A	82	ASP	-1	-0.867	-0.889	26.153	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.829	0.885	23.008	0.100	0.100	0.000	0.000	0.000	0.000
64	A	84	PHE	0	-0.038	-0.016	20.156	0.011	0.011	0.000	0.000	0.000	0.000
65	A	85	GLN	0	-0.010	-0.003	25.359	0.009	0.009	0.000	0.000	0.000	0.000
66	A	86	VAL	0	0.027	0.003	27.755	0.010	0.010	0.000	0.000	0.000	0.000
67	A	87	HIS	0	-0.020	0.002	30.195	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.016	-0.004	32.859	0.002	0.002	0.000	0.000	0.000	0.000
69	A	89	PRO	0	-0.039	-0.004	33.701	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	90	HIS	0	0.040	0.009	35.982	0.002	0.002	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.903	-0.952	38.744	0.012	0.012	0.000	0.000	0.000	0.000
72	A	92	ASN	0	-0.018	-0.011	38.268	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.753	-0.857	38.131	0.036	0.036	0.000	0.000	0.000	0.000
74	A	94	ALA	0	-0.105	-0.059	38.266	0.003	0.003	0.000	0.000	0.000	0.000
75	A	95	THR	0	-0.070	-0.030	33.259	0.004	0.004	0.000	0.000	0.000	0.000
76	A	96	ILE	0	0.029	0.013	31.338	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.046	-0.032	27.693	0.011	0.011	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.007	0.002	25.475	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.917	0.952	23.623	0.002	0.002	0.000	0.000	0.000	0.000
80	A	100	ILE	0	0.008	0.019	18.681	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	101	MET	0	-0.028	0.007	21.673	0.017	0.017	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.813	-0.900	20.504	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	103	GLN	0	0.040	-0.006	22.128	0.020	0.020	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.092	-0.037	24.449	0.006	0.006	0.000	0.000	0.000	0.000
85	A	105	GLU	-1	-0.978	-1.006	26.319	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.955	-0.963	24.284	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	107	ASN	0	-0.047	-0.024	23.393	0.016	0.016	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.837	-0.948	23.093	0.044	0.044	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.025	-0.009	17.426	0.022	0.022	0.000	0.000	0.000	0.000
90	A	110	LEU	0	-0.022	-0.025	17.231	0.036	0.036	0.000	0.000	0.000	0.000
91	A	111	ARG	1	0.885	0.967	19.910	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	112	ILE	0	0.050	0.030	21.867	0.022	0.022	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.046	-0.005	24.729	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	114	GLN	0	0.013	-0.016	27.881	0.017	0.017	0.000	0.000	0.000	0.000
95	A	115	ASN	0	-0.011	-0.001	30.541	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	116	THR	0	0.066	0.003	33.767	0.000	0.000	0.000	0.000	0.000	0.000
97	A	117	ASP	-1	-0.876	-0.947	35.135	0.092	0.092	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.094	-0.036	30.428	0.005	0.005	0.000	0.000	0.000	0.000
99	A	119	PHE	0	0.026	0.012	25.086	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.026	-0.009	25.054	0.012	0.012	0.000	0.000	0.000	0.000
101	A	121	CYS	0	0.027	0.013	19.767	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.911	-0.953	20.583	0.165	0.165	0.000	0.000	0.000	0.000
103	A	123	VAL	0	0.015	-0.002	14.130	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	124	MET	0	-0.057	-0.025	14.892	0.023	0.023	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.045	0.035	18.073	0.002	0.002	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.061	-0.028	16.780	0.007	0.007	0.000	0.000	0.000	0.000
107	A	127	LEU	0	0.018	0.019	19.801	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	128	TYR	0	0.015	-0.011	12.932	0.033	0.033	0.000	0.000	0.000	0.000
109	A	129	PHE	0	-0.016	-0.019	19.413	0.015	0.015	0.000	0.000	0.000	0.000
110	A	130	LEU	0	0.005	0.009	22.358	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	131	MET	0	-0.023	0.011	24.733	0.014	0.014	0.000	0.000	0.000	0.000
112	A	132	LYS	1	0.980	0.971	27.420	-0.132	-0.132	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.803	-0.866	30.642	0.111	0.111	0.000	0.000	0.000	0.000
114	A	134	ARG	1	0.937	0.948	32.398	-0.117	-0.117	0.000	0.000	0.000	0.000
115	A	135	PRO	0	-0.010	0.019	34.829	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.795	-0.926	37.076	0.063	0.063	0.000	0.000	0.000	0.000
117	A	137	ILE	0	-0.074	-0.049	39.586	0.002	0.002	0.000	0.000	0.000	0.000
118	A	138	LEU	0	-0.009	0.007	41.477	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.937	0.974	38.288	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	140	SER	0	-0.094	-0.040	43.096	0.001	0.001	0.000	0.000	0.000	0.000
121	A	141	HIS	0	-0.023	-0.014	46.091	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	142	PRO	0	0.036	0.027	47.169	0.001	0.001	0.000	0.000	0.000	0.000
123	A	143	GLN	0	-0.060	-0.039	48.211	0.002	0.002	0.000	0.000	0.000	0.000
124	A	144	MET	0	-0.012	-0.007	48.386	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	145	THR	0	0.012	0.038	43.225	0.003	0.003	0.000	0.000	0.000	0.000
126	A	146	ALA	0	-0.005	-0.013	43.922	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	147	MET	0	-0.005	0.011	39.507	0.003	0.003	0.000	0.000	0.000	0.000
128	A	148	ILE	0	0.000	-0.006	38.914	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.877	0.969	38.025	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.891	0.924	33.446	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	151	ARG	1	1.004	1.011	36.032	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	152	TYR	0	-0.048	-0.044	31.479	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	153	SER	0	-0.006	-0.018	34.980	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.914	-0.983	35.112	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	155	ILE	0	-0.051	-0.004	36.181	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.066	-0.040	35.357	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.846	-0.893	30.505	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	158	TYR	0	-0.005	-0.032	28.156	0.002	0.002	0.000	0.000	0.000	0.000
139	A	159	PRO	0	-0.040	-0.006	30.912	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	160	LEU	0	0.011	0.010	33.897	0.003	0.003	0.000	0.000	0.000	0.000
141	A	161	PRO	0	-0.015	-0.032	37.124	0.001	0.001	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.023	-0.001	39.633	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	163	THR	0	-0.011	-0.031	41.454	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.006	0.018	42.474	0.004	0.004	0.000	0.000	0.000	0.000
145	A	165	CYS	0	-0.061	-0.031	43.243	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.046	0.023	44.956	0.003	0.003	0.000	0.000	0.000	0.000
147	A	167	ASN	0	-0.039	-0.031	46.713	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	168	PRO	0	0.053	0.016	48.807	0.002	0.002	0.000	0.000	0.000	0.000
149	A	169	ALA	0	0.043	0.032	52.043	0.001	0.001	0.000	0.000	0.000	0.000
150	A	170	GLY	0	-0.022	-0.024	53.828	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	171	ALA	0	-0.054	-0.022	55.024	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	172	PRO	0	0.008	0.004	53.160	0.002	0.002	0.000	0.000	0.000	0.000
153	A	173	ILE	0	-0.006	-0.002	45.570	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	LEU	0	0.006	0.010	49.826	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.041	-0.036	47.158	0.003	0.003	0.000	0.000	0.000	0.000
156	A	176	VAL	0	0.038	0.039	48.082	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.023	-0.006	46.215	0.001	0.001	0.000	0.000	0.000	0.000
158	A	178	LEU	0	-0.020	-0.035	44.044	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	ASP	-1	-0.859	-0.932	44.295	0.012	0.012	0.000	0.000	0.000	0.000
160	A	180	ASN	0	0.000	-0.005	45.305	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	181	ILE	0	-0.023	-0.018	43.802	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	182	GLU	-1	-0.812	-0.886	40.664	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	183	GLY	0	0.058	0.028	43.854	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.040	-0.029	46.853	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.019	0.007	40.868	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	186	TYR	0	0.043	0.012	41.210	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	187	THR	0	-0.132	-0.059	46.072	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.917	-0.971	46.527	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.042	0.022	43.526	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	190	ARG	1	0.932	0.972	45.946	0.014	0.014	0.000	0.000	0.000	0.000
171	A	191	LYS	1	1.012	0.991	49.149	0.013	0.013	0.000	0.000	0.000	0.000
172	A	192	GLY	0	-0.046	0.012	50.500	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	193	HIS	0	-0.057	-0.075	43.172	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.083	0.042	41.291	0.000	0.000	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.900	-0.945	40.776	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	196	GLY	0	-0.011	0.003	42.433	0.000	0.000	0.000	0.000	0.000	0.000
177	A	197	TRP	0	0.023	-0.013	42.296	0.002	0.002	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.954	0.983	37.378	0.025	0.025	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.018	0.002	41.203	0.002	0.002	0.000	0.000	0.000	0.000
180	A	200	GLN	0	-0.058	-0.023	42.471	0.000	0.000	0.000	0.000	0.000	0.000
181	A	201	GLU	-1	-0.844	-0.948	42.555	0.011	0.011	0.000	0.000	0.000	0.000
182	A	202	LYS	1	0.962	0.997	35.114	0.010	0.010	0.000	0.000	0.000	0.000
183	A	203	ALA	0	0.012	-0.014	40.873	0.003	0.003	0.000	0.000	0.000	0.000
184	A	204	THR	0	0.015	0.004	42.938	0.002	0.002	0.000	0.000	0.000	0.000
185	A	205	TYR	0	-0.060	-0.052	40.531	0.001	0.001	0.000	0.000	0.000	0.000
186	A	206	LEU	0	0.005	-0.006	37.155	0.003	0.003	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.060	0.028	41.125	0.003	0.003	0.000	0.000	0.000	0.000
188	A	208	ALA	0	0.009	0.005	43.848	0.002	0.002	0.000	0.000	0.000	0.000
189	A	209	LYS	1	0.917	0.975	39.991	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	210	ILE	0	-0.047	-0.027	39.679	0.004	0.004	0.000	0.000	0.000	0.000
191	A	211	GLN	0	-0.006	-0.011	42.525	0.003	0.003	0.000	0.000	0.000	0.000
192	A	212	SER	0	0.019	0.025	44.538	0.001	0.001	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.034	0.006	42.511	0.002	0.002	0.000	0.000	0.000	0.000
194	A	214	ILE	0	-0.034	-0.008	43.468	0.003	0.003	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.905	-0.959	45.721	0.029	0.029	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.913	0.956	42.108	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.006	-0.019	43.380	0.003	0.003	0.000	0.000	0.000	0.000
198	A	218	THR	0	0.012	-0.006	45.747	0.001	0.001	0.000	0.000	0.000	0.000
199	A	219	ARG	1	0.891	0.959	49.117	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	220	ILE	0	-0.010	-0.007	44.586	0.000	0.000	0.000	0.000	0.000	0.000
201	A	221	LEU	0	-0.030	-0.008	44.734	0.002	0.002	0.000	0.000	0.000	0.000
202	A	222	HIS	0	-0.013	0.004	49.160	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	223	HIS	0	-0.035	-0.010	48.889	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	224	ALA	0	-0.038	-0.007	49.944	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	225	ASN	0	-0.010	-0.010	51.867	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	226	ILE	0	0.025	0.020	47.143	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	227	SER	0	0.034	0.017	51.156	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.860	-0.944	51.513	0.022	0.022	0.000	0.000	0.000	0.000
209	A	229	SER	0	-0.044	-0.017	52.158	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	230	THR	0	0.039	0.004	46.370	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	231	GLN	0	-0.028	-0.016	47.137	0.000	0.000	0.000	0.000	0.000	0.000
212	A	232	GLN	0	0.064	0.036	47.548	0.001	0.001	0.000	0.000	0.000	0.000
213	A	233	ASN	0	-0.061	-0.035	45.883	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.031	0.011	43.114	0.000	0.000	0.000	0.000	0.000	0.000
215	A	235	PHE	0	0.010	0.011	42.676	0.000	0.000	0.000	0.000	0.000	0.000
216	A	236	LEU	0	-0.029	-0.024	43.679	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.930	-0.957	39.925	0.022	0.022	0.000	0.000	0.000	0.000
218	A	238	THR	0	-0.003	-0.013	38.475	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	239	MET	0	-0.004	0.015	38.541	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	240	ALA	0	-0.022	-0.001	39.769	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	241	MET	0	-0.042	-0.011	34.922	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	242	CYS	0	-0.070	-0.027	34.748	0.000	0.000	0.000	0.000	0.000	0.000
223	A	243	GLY	0	-0.058	-0.024	36.179	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	244	LEU	0	-0.045	-0.010	37.810	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	245	LYS	1	0.944	0.986	40.579	0.008	0.008	0.000	0.000	0.000	0.000
226	A	246	GLN	0	0.061	0.022	44.225	0.000	0.000	0.000	0.000	0.000	0.000
227	A	247	LEU	0	-0.045	-0.051	47.310	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.903	-0.952	47.057	0.007	0.007	0.000	0.000	0.000	0.000
229	A	249	ILE	0	-0.034	0.020	51.169	0.001	0.001	0.000	0.000	0.000	0.000
230	A	250	PRO	0	-0.007	-0.012	54.856	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	251	PRO	0	0.058	-0.005	51.549	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	252	PRO	0	0.008	0.000	52.061	0.000	0.000	0.000	0.000	0.000	0.000
233	A	253	HIS	0	0.041	0.019	53.913	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	THR	0	-0.073	0.005	54.891	0.001	0.001	0.000	0.000	0.000	0.000
235	A	255	HIS	1	0.900	0.936	46.548	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	256	ILE	0	-0.007	-0.003	50.526	0.002	0.002	0.000	0.000	0.000	0.000
237	A	257	PRO	0	0.026	0.019	47.596	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	258	ILE	0	0.101	0.034	41.677	0.000	0.000	0.000	0.000	0.000	0.000
239	A	259	GLU	-1	-0.893	-0.931	45.853	0.022	0.022	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.830	0.912	47.844	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	261	MET	0	-0.036	-0.003	44.646	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	VAL	0	0.024	0.006	46.102	0.000	0.000	0.000	0.000	0.000	0.000
243	A	263	LYS	1	0.917	0.947	48.237	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.921	-0.959	51.454	0.009	0.009	0.000	0.000	0.000	0.000
245	A	265	VAL	0	-0.025	-0.010	47.825	0.000	0.000	0.000	0.000	0.000	0.000
246	A	266	LEU	0	-0.001	0.020	48.359	0.001	0.001	0.000	0.000	0.000	0.000
247	A	267	LEU	0	0.011	-0.021	51.700	0.000	0.000	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.056	-0.024	53.552	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	ASP	-1	-0.774	-0.811	53.002	0.022	0.022	0.000	0.000	0.000	0.000
250	A	270	LYS	1	0.874	0.914	55.095	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	271	THR	0	-0.034	-0.086	52.713	0.001	0.001	0.000	0.000	0.000	0.000
252	A	272	PHE	0	-0.145	-0.030	55.435	0.002	0.002	0.000	0.000	0.000	0.000
253	A	273	GLN	0	0.027	0.023	53.742	0.000	0.000	0.000	0.000	0.000	0.000
254	A	274	ALA	0	0.064	0.053	58.522	0.000	0.000	0.000	0.000	0.000	0.000
255	A	275	PHE	0	-0.036	0.002	60.963	0.001	0.001	0.000	0.000	0.000	0.000
256	A	276	LEU	0	-0.001	-0.010	62.340	0.002	0.002	0.000	0.000	0.000	0.000
257	A	277	VAL	0	0.019	0.018	64.984	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	278	THR	0	-0.029	-0.019	64.694	0.001	0.001	0.000	0.000	0.000	0.000
259	A	279	ASH	0	-0.058	-0.043	60.840	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	280	PRO	0	-0.008	-0.045	57.227	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	281	SER	0	0.112	0.047	58.764	0.000	0.000	0.000	0.000	0.000	0.000
262	A	282	THR	0	-0.080	-0.009	54.548	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	283	SER	0	0.088	0.032	54.388	0.001	0.001	0.000	0.000	0.000	0.000
264	A	284	GLN	0	0.017	0.002	54.250	0.001	0.001	0.000	0.000	0.000	0.000
265	A	285	SER	0	0.007	0.000	51.905	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	286	MET	0	0.040	0.038	49.878	0.001	0.001	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.022	-0.012	49.515	0.001	0.001	0.000	0.000	0.000	0.000
268	A	288	ALA	0	0.011	-0.009	50.107	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.846	-0.905	44.888	0.050	0.050	0.000	0.000	0.000	0.000
270	A	290	ILE	0	-0.016	-0.015	45.276	0.000	0.000	0.000	0.000	0.000	0.000
271	A	291	VAL	0	-0.024	-0.015	44.927	0.000	0.000	0.000	0.000	0.000	0.000
272	A	292	GLU	-1	-0.891	-0.941	42.764	0.039	0.039	0.000	0.000	0.000	0.000
273	A	293	ALA	0	0.008	0.015	40.993	0.001	0.001	0.000	0.000	0.000	0.000
274	A	294	ILE	0	-0.025	-0.029	40.227	0.000	0.000	0.000	0.000	0.000	0.000
275	A	295	SER	0	-0.006	-0.013	40.950	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	296	ASP	-1	-0.747	-0.849	37.946	0.036	0.036	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.051	0.031	35.809	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	298	VAL	0	0.003	0.014	36.466	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	299	PHE	0	0.029	-0.005	36.248	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	300	HIS	1	0.796	0.890	29.575	-0.045	-0.045	0.000	0.000	0.000	0.000
281	A	301	ALA	0	-0.038	-0.014	33.150	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	302	ILE	0	-0.046	-0.013	33.986	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.068	-0.045	34.618	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	304	ARG	1	0.871	0.958	28.461	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	305	ILE	0	0.007	0.006	30.192	0.001	0.001	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.859	-0.944	31.342	0.059	0.059	0.000	0.000	0.000	0.000
287	A	307	PRO	0	-0.003	0.008	33.188	0.001	0.001	0.000	0.000	0.000	0.000
288	A	308	GLN	0	0.057	0.019	35.551	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	309	ALA	0	-0.042	-0.013	31.804	0.003	0.003	0.000	0.000	0.000	0.000
290	A	310	ILE	0	0.006	-0.004	33.625	0.001	0.001	0.000	0.000	0.000	0.000
291	A	311	GLN	0	-0.008	0.002	35.966	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	312	LYS	1	0.958	0.984	33.168	-0.081	-0.081	0.000	0.000	0.000	0.000
293	A	313	MET	0	0.061	0.043	33.948	0.000	0.000	0.000	0.000	0.000	0.000
294	A	314	ALA	0	-0.008	-0.010	35.841	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	315	GLU	-1	-0.929	-0.968	39.296	0.056	0.056	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.978	-1.003	34.046	0.077	0.077	0.000	0.000	0.000	0.000
297	A	317	GLN	0	0.005	-0.013	37.723	0.000	0.000	0.000	0.000	0.000	0.000
298	A	318	LEU	0	0.001	0.011	39.705	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	319	THR	0	-0.031	-0.016	40.174	0.000	0.000	0.000	0.000	0.000	0.000
300	A	320	THR	0	-0.015	0.017	37.706	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.031	-0.022	40.490	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	322	HIS	0	-0.008	0.001	43.267	0.000	0.000	0.000	0.000	0.000	0.000
303	A	323	VAL	0	0.035	0.017	42.370	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	324	ARG	1	0.932	0.972	39.617	-0.037	-0.037	0.000	0.000	0.000	0.000
305	A	325	SER	0	-0.148	-0.078	44.442	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	326	GLU	-1	-0.941	-0.956	46.929	0.049	0.049	0.000	0.000	0.000	0.000
307	A	327	GLN	0	-0.064	-0.029	44.537	-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)