FMO DATABASE

FMODB ID: 1NV3Z

Calculation Name: 4XZ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZ7

Chain ID: A

ChEMBL ID:

UniProt ID: A5JSJ3

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	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	378
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5772893.267499
FMO2-HF: Nuclear repulsion	5621204.238605
FMO2-HF: Total energy	-151689.028894
FMO2-MP2: Total energy	-152134.027999

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:50:ASN)

Summations of interaction energy for fragment #1(A:50: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.
-15.725	-12.526	12.966	-6.622	-9.543	-0.012

Interaction energy analysis for fragmet #1(A:50:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.022

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	52	ILE	0	0.031	0.007	3.853	-1.598	0.113	-0.011	-0.749	-0.952	0.003
4	A	53	GLU	-1	-0.837	-0.894	5.919	-1.092	-1.092	0.000	0.000	0.000	0.000
5	A	54	VAL	0	0.032	0.011	9.607	0.064	0.064	0.000	0.000	0.000	0.000
6	A	55	LEU	0	-0.025	-0.002	12.665	0.068	0.068	0.000	0.000	0.000	0.000
7	A	56	ASN	0	0.066	0.034	15.724	0.018	0.018	0.000	0.000	0.000	0.000
8	A	57	TRP	0	0.083	0.001	18.901	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	58	GLU	-1	-0.855	-0.890	21.078	-0.332	-0.332	0.000	0.000	0.000	0.000
10	A	59	ALA	0	0.023	0.005	17.982	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	60	PHE	0	-0.020	-0.016	14.028	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	61	SER	0	0.038	0.002	17.793	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	62	LYS	1	0.792	0.890	20.819	0.382	0.382	0.000	0.000	0.000	0.000
14	A	63	LYS	1	0.969	0.978	13.218	1.014	1.014	0.000	0.000	0.000	0.000
15	A	64	LEU	0	-0.015	0.000	17.690	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	65	LYS	1	0.867	0.923	19.063	0.405	0.405	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.873	-0.899	18.884	-0.424	-0.424	0.000	0.000	0.000	0.000
18	A	67	TYR	0	-0.012	-0.006	14.823	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	68	SER	0	-0.038	-0.035	17.360	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	69	SER	0	0.005	0.000	19.624	0.028	0.028	0.000	0.000	0.000	0.000
21	A	70	ASP	-1	-0.863	-0.920	23.307	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	71	GLN	0	0.002	0.003	20.976	0.032	0.032	0.000	0.000	0.000	0.000
23	A	72	ARG	1	0.884	0.937	23.680	0.222	0.222	0.000	0.000	0.000	0.000
24	A	73	GLN	0	-0.011	0.010	24.655	0.010	0.010	0.000	0.000	0.000	0.000
25	A	74	PHE	0	0.007	-0.004	19.037	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	75	HIS	0	0.011	0.023	19.686	0.026	0.026	0.000	0.000	0.000	0.000
27	A	76	VAL	0	-0.011	-0.007	18.085	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	77	LEU	0	0.013	0.000	14.865	0.049	0.049	0.000	0.000	0.000	0.000
29	A	78	LYS	1	0.876	0.945	15.541	0.114	0.114	0.000	0.000	0.000	0.000
30	A	79	LEU	0	0.007	-0.011	10.391	0.060	0.060	0.000	0.000	0.000	0.000
31	A	80	GLY	0	0.022	-0.002	14.822	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	81	PHE	0	-0.008	-0.001	17.396	0.001	0.001	0.000	0.000	0.000	0.000
33	A	82	GLU	-1	-0.765	-0.858	18.385	0.167	0.167	0.000	0.000	0.000	0.000
34	A	83	ASN	0	-0.001	0.011	20.575	0.012	0.012	0.000	0.000	0.000	0.000
35	A	84	ARG	1	0.891	0.947	19.875	0.052	0.052	0.000	0.000	0.000	0.000
36	A	85	LEU	0	-0.051	-0.015	20.464	0.009	0.009	0.000	0.000	0.000	0.000
37	A	86	GLY	0	0.058	0.028	22.094	0.001	0.001	0.000	0.000	0.000	0.000
38	A	87	THR	0	-0.055	-0.037	22.572	0.002	0.002	0.000	0.000	0.000	0.000
39	A	88	LEU	0	0.003	-0.001	24.187	0.008	0.008	0.000	0.000	0.000	0.000
40	A	89	SER	0	-0.016	-0.019	23.603	0.004	0.004	0.000	0.000	0.000	0.000
41	A	90	THR	0	0.003	-0.023	24.557	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.786	0.852	22.079	0.322	0.322	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.810	-0.911	25.285	-0.216	-0.216	0.000	0.000	0.000	0.000
44	A	93	GLU	-1	-0.726	-0.816	25.994	-0.165	-0.165	0.000	0.000	0.000	0.000
45	A	94	LEU	0	-0.068	-0.027	20.031	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	95	GLU	-1	-0.870	-0.920	22.887	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	96	GLU	-1	-0.883	-0.932	25.171	-0.154	-0.154	0.000	0.000	0.000	0.000
48	A	97	PHE	0	-0.030	-0.027	21.783	0.002	0.002	0.000	0.000	0.000	0.000
49	A	98	GLY	0	0.013	0.004	21.668	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	99	LYS	1	0.873	0.940	22.728	0.156	0.156	0.000	0.000	0.000	0.000
51	A	100	ASN	0	0.028	0.014	23.869	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	101	ASN	0	-0.050	-0.033	18.838	0.008	0.008	0.000	0.000	0.000	0.000
53	A	102	ASN	0	-0.006	0.007	16.267	0.032	0.032	0.000	0.000	0.000	0.000
54	A	103	PHE	0	0.019	0.009	14.855	0.006	0.006	0.000	0.000	0.000	0.000
55	A	104	LEU	0	0.002	-0.001	9.478	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	105	VAL	0	-0.009	0.008	9.887	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	106	ILE	0	-0.014	-0.011	4.188	-0.601	-0.510	-0.001	-0.008	-0.082	0.000
58	A	107	ASN	0	-0.036	-0.033	2.106	-11.252	-11.280	8.910	-4.295	-4.587	-0.022
59	A	108	GLY	0	-0.004	0.004	5.027	0.662	0.747	-0.001	-0.009	-0.076	0.000
60	A	109	LYS	1	0.877	0.938	7.995	1.684	1.684	0.000	0.000	0.000	0.000
61	A	110	VAL	0	0.034	0.010	10.233	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	111	THR	0	-0.006	-0.002	12.593	0.119	0.119	0.000	0.000	0.000	0.000
63	A	112	GLN	0	0.008	-0.004	8.817	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	113	ASN	0	-0.008	-0.008	12.628	0.055	0.055	0.000	0.000	0.000	0.000
65	A	114	ILE	0	-0.010	0.002	12.491	0.041	0.041	0.000	0.000	0.000	0.000
66	A	115	HIS	0	-0.046	-0.043	15.169	0.071	0.071	0.000	0.000	0.000	0.000
67	A	116	ASP	-1	-0.858	-0.904	18.088	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	117	PHE	0	0.042	0.020	19.064	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	118	PRO	0	-0.026	0.014	17.110	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	119	HIS	0	-0.019	-0.027	15.439	0.073	0.073	0.000	0.000	0.000	0.000
71	A	120	ILE	0	0.005	0.007	14.567	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	121	LEU	0	-0.004	0.001	9.825	0.075	0.075	0.000	0.000	0.000	0.000
73	A	122	VAL	0	0.008	0.004	13.338	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	123	MET	0	-0.048	-0.014	13.541	0.042	0.042	0.000	0.000	0.000	0.000
75	A	124	ASN	0	0.038	0.015	15.867	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.807	0.901	18.228	0.275	0.275	0.000	0.000	0.000	0.000
77	A	126	GLY	0	0.043	0.010	19.485	0.037	0.037	0.000	0.000	0.000	0.000
78	A	127	ASP	-1	-0.766	-0.865	15.968	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	128	VAL	0	-0.025	-0.015	15.125	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	129	ILE	0	-0.039	-0.031	8.470	0.037	0.037	0.000	0.000	0.000	0.000
81	A	130	ALA	0	0.001	0.009	11.501	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	131	HIS	1	0.816	0.866	8.681	0.677	0.677	0.000	0.000	0.000	0.000
83	A	132	ASN	0	0.027	0.011	8.356	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	133	GLU	-1	-0.818	-0.916	10.684	0.476	0.476	0.000	0.000	0.000	0.000
85	A	134	GLU	-1	-0.834	-0.912	14.020	0.051	0.051	0.000	0.000	0.000	0.000
86	A	135	ASP	-1	-0.799	-0.860	13.128	-0.361	-0.361	0.000	0.000	0.000	0.000
87	A	136	TYR	0	-0.032	-0.041	13.652	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	137	HIS	0	-0.004	0.002	15.489	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	138	ASN	0	-0.011	-0.021	18.443	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	139	GLN	0	-0.056	-0.024	16.141	0.000	0.000	0.000	0.000	0.000	0.000
91	A	140	MET	0	-0.022	0.000	18.387	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	141	ARG	1	0.832	0.923	21.106	0.001	0.001	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.927	-0.963	23.833	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	143	LEU	0	-0.037	-0.022	25.350	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	144	ARG	1	0.891	0.940	20.028	0.120	0.120	0.000	0.000	0.000	0.000
96	A	145	PHE	0	0.026	0.004	26.289	0.000	0.000	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.043	-0.036	27.784	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	147	GLY	0	0.012	0.001	28.836	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	148	ASN	0	-0.040	-0.024	30.024	0.006	0.006	0.000	0.000	0.000	0.000
100	A	149	GLY	0	-0.028	-0.004	27.670	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	150	ASP	-1	-0.929	-0.956	28.599	-0.128	-0.128	0.000	0.000	0.000	0.000
102	A	151	LEU	0	-0.055	-0.002	24.054	0.008	0.008	0.000	0.000	0.000	0.000
103	A	152	HIS	0	0.090	0.023	27.099	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	153	ASN	0	-0.107	-0.052	28.205	0.005	0.005	0.000	0.000	0.000	0.000
105	A	154	SER	0	0.023	0.002	25.840	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	155	MET	0	0.025	0.017	26.998	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	156	GLU	-1	-0.761	-0.843	24.233	-0.140	-0.140	0.000	0.000	0.000	0.000
108	A	157	PRO	0	0.026	0.009	24.396	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	158	LYS	1	0.804	0.910	20.667	0.143	0.143	0.000	0.000	0.000	0.000
110	A	159	ARG	1	0.847	0.914	17.264	0.091	0.091	0.000	0.000	0.000	0.000
111	A	160	ILE	0	-0.009	0.010	14.533	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	161	HIS	1	0.760	0.842	11.161	0.271	0.271	0.000	0.000	0.000	0.000
113	A	162	ALA	0	0.051	0.035	8.757	-0.193	-0.193	0.000	0.000	0.000	0.000
114	A	163	LEU	0	-0.019	-0.011	2.397	-0.487	-0.784	2.458	-0.689	-1.472	-0.002
115	A	164	PHE	0	0.032	0.023	6.093	1.102	1.102	0.000	0.000	0.000	0.000
116	A	165	LYS	1	0.836	0.889	8.932	-0.784	-0.784	0.000	0.000	0.000	0.000
117	A	166	ILE	0	-0.022	0.011	12.290	-0.099	-0.099	0.000	0.000	0.000	0.000
118	A	167	GLU	-1	-0.839	-0.922	14.569	0.452	0.452	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.002	0.010	18.014	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	169	ASP	-1	-0.727	-0.861	21.395	0.170	0.170	0.000	0.000	0.000	0.000
121	A	170	SER	0	0.044	0.023	23.544	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	171	ASN	0	-0.056	-0.037	27.024	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	172	LYS	1	0.964	0.976	24.003	-0.115	-0.115	0.000	0.000	0.000	0.000
124	A	173	ARG	1	0.771	0.860	21.569	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	174	GLN	0	0.032	0.026	27.858	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	175	LEU	0	-0.006	-0.008	29.973	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	176	LEU	0	-0.021	-0.002	26.591	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	177	ASN	0	0.047	0.019	31.046	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	178	ALA	0	-0.039	-0.018	33.287	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	179	ALA	0	-0.009	0.007	33.609	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	180	GLY	0	-0.014	-0.002	35.685	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	181	LEU	0	-0.030	-0.011	30.911	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	182	GLY	0	0.022	-0.005	28.952	0.011	0.011	0.000	0.000	0.000	0.000
134	A	183	THR	0	-0.002	-0.031	23.526	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	184	ALA	0	0.016	0.021	21.671	0.016	0.016	0.000	0.000	0.000	0.000
136	A	185	GLU	-1	-0.777	-0.890	22.185	0.133	0.133	0.000	0.000	0.000	0.000
137	A	186	ASN	0	-0.031	-0.010	19.032	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	187	SER	0	-0.066	-0.046	17.076	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	188	LEU	0	0.016	0.000	12.428	0.053	0.053	0.000	0.000	0.000	0.000
140	A	189	LYS	1	0.818	0.898	11.726	-0.272	-0.272	0.000	0.000	0.000	0.000
141	A	190	ASN	0	-0.019	0.001	9.364	0.014	0.014	0.000	0.000	0.000	0.000
142	A	191	ILE	0	-0.011	0.002	7.803	-0.293	-0.293	0.000	0.000	0.000	0.000
143	A	192	ASN	0	-0.018	-0.035	6.888	-0.505	-0.505	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.055	0.056	6.505	0.032	0.032	0.000	0.000	0.000	0.000
145	A	194	MET	0	-0.025	-0.008	2.640	-2.062	-0.436	1.612	-0.871	-2.366	0.009
146	A	195	THR	0	0.002	-0.013	5.106	-1.967	-1.956	-0.001	-0.001	-0.008	0.000
147	A	196	ILE	0	-0.004	-0.002	6.804	0.153	0.153	0.000	0.000	0.000	0.000
148	A	197	TYR	0	0.064	0.039	8.972	-0.222	-0.222	0.000	0.000	0.000	0.000
149	A	198	SER	0	-0.024	-0.023	11.819	-0.225	-0.225	0.000	0.000	0.000	0.000
150	A	199	HIS	0	0.044	0.047	14.609	0.071	0.071	0.000	0.000	0.000	0.000
151	A	200	GLY	0	-0.014	0.005	18.134	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	201	LEU	0	-0.041	-0.014	18.395	0.017	0.017	0.000	0.000	0.000	0.000
153	A	202	THR	0	0.039	0.023	21.094	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	203	VAL	0	-0.031	0.008	24.634	0.012	0.012	0.000	0.000	0.000	0.000
155	A	204	ASP	-1	-0.786	-0.889	27.548	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	205	ASN	0	0.035	0.004	30.652	0.015	0.015	0.000	0.000	0.000	0.000
157	A	206	LYS	1	0.847	0.915	31.690	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	207	TYR	0	0.025	0.019	32.643	0.005	0.005	0.000	0.000	0.000	0.000
159	A	208	TYR	0	-0.007	-0.002	29.507	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	209	GLU	-1	-0.857	-0.946	27.996	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	210	ASP	-1	-0.881	-0.914	31.922	0.001	0.001	0.000	0.000	0.000	0.000
162	A	211	TYR	0	0.013	-0.001	35.681	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	212	SER	0	-0.008	-0.001	32.545	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	213	LYS	1	0.810	0.882	32.641	0.003	0.003	0.000	0.000	0.000	0.000
165	A	214	TYR	0	0.026	0.018	36.170	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	215	THR	0	0.016	0.007	36.236	0.000	0.000	0.000	0.000	0.000	0.000
167	A	216	HIS	0	0.028	0.021	34.973	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	217	ASN	0	-0.033	-0.036	37.041	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	218	SER	0	-0.034	-0.016	40.278	0.001	0.001	0.000	0.000	0.000	0.000
170	A	219	VAL	0	0.009	-0.009	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	220	LYS	1	0.849	0.943	38.837	0.037	0.037	0.000	0.000	0.000	0.000
172	A	221	ASN	0	-0.006	-0.008	40.391	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	222	ILE	0	0.014	0.020	43.324	0.002	0.002	0.000	0.000	0.000	0.000
174	A	223	ASN	0	-0.041	-0.032	41.695	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	224	VAL	0	-0.001	0.014	43.839	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	225	THR	0	0.005	-0.007	42.034	0.002	0.002	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.909	0.924	45.310	0.080	0.080	0.000	0.000	0.000	0.000
178	A	227	GLU	-1	-0.763	-0.852	42.873	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	228	ARG	1	0.763	0.843	42.367	0.059	0.059	0.000	0.000	0.000	0.000
180	A	229	PHE	0	0.012	0.003	44.846	0.003	0.003	0.000	0.000	0.000	0.000
181	A	230	ILE	0	0.009	-0.003	48.151	0.003	0.003	0.000	0.000	0.000	0.000
182	A	231	ALA	0	0.008	0.007	44.812	0.002	0.002	0.000	0.000	0.000	0.000
183	A	232	ASN	0	0.028	0.018	46.805	0.003	0.003	0.000	0.000	0.000	0.000
184	A	233	ASP	-1	-0.692	-0.817	48.395	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	234	ASP	-1	-0.849	-0.900	48.420	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	235	LEU	0	-0.002	-0.001	45.128	0.002	0.002	0.000	0.000	0.000	0.000
187	A	236	ILE	0	-0.013	-0.007	49.429	0.003	0.003	0.000	0.000	0.000	0.000
188	A	237	HIS	0	-0.007	-0.011	52.815	0.001	0.001	0.000	0.000	0.000	0.000
189	A	238	LYS	1	0.809	0.910	48.515	0.046	0.046	0.000	0.000	0.000	0.000
190	A	239	LEU	0	-0.006	0.011	51.621	0.002	0.002	0.000	0.000	0.000	0.000
191	A	240	ILE	0	-0.016	-0.008	54.042	0.002	0.002	0.000	0.000	0.000	0.000
192	A	241	GLU	-1	-0.883	-0.936	53.258	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	242	SER	0	-0.037	-0.031	53.271	0.001	0.001	0.000	0.000	0.000	0.000
194	A	243	SER	0	-0.063	-0.045	55.780	0.002	0.002	0.000	0.000	0.000	0.000
195	A	244	GLU	-1	-0.835	-0.907	58.843	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	245	ALA	0	0.011	0.009	61.236	0.001	0.001	0.000	0.000	0.000	0.000
197	A	246	MET	0	-0.012	-0.012	61.335	0.000	0.000	0.000	0.000	0.000	0.000
198	A	247	LYS	1	0.795	0.888	62.154	0.023	0.023	0.000	0.000	0.000	0.000
199	A	248	GLN	0	-0.065	-0.018	64.990	0.002	0.002	0.000	0.000	0.000	0.000
200	A	249	SER	0	-0.009	-0.006	68.155	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	250	SER	0	-0.019	-0.042	71.169	0.000	0.000	0.000	0.000	0.000	0.000
202	A	251	GLU	-1	-0.724	-0.859	70.001	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	252	ARG	1	0.864	0.907	69.350	0.013	0.013	0.000	0.000	0.000	0.000
204	A	253	ASP	-1	-0.862	-0.895	69.157	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	254	LYS	1	0.880	0.934	65.693	0.024	0.024	0.000	0.000	0.000	0.000
206	A	255	VAL	0	0.014	0.006	64.550	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	256	LYS	1	0.788	0.891	64.504	0.015	0.015	0.000	0.000	0.000	0.000
208	A	257	ALA	0	-0.013	0.000	63.436	0.001	0.001	0.000	0.000	0.000	0.000
209	A	258	PHE	0	0.035	0.012	56.464	0.000	0.000	0.000	0.000	0.000	0.000
210	A	259	VAL	0	0.007	0.009	59.721	0.000	0.000	0.000	0.000	0.000	0.000
211	A	260	GLN	0	-0.016	-0.012	60.474	0.002	0.002	0.000	0.000	0.000	0.000
212	A	261	TYR	0	0.037	0.030	53.617	0.001	0.001	0.000	0.000	0.000	0.000
213	A	262	VAL	0	0.065	0.029	54.845	0.001	0.001	0.000	0.000	0.000	0.000
214	A	263	ALA	0	-0.008	0.001	55.729	0.001	0.001	0.000	0.000	0.000	0.000
215	A	264	ASN	0	-0.129	-0.094	57.111	0.003	0.003	0.000	0.000	0.000	0.000
216	A	265	HIS	0	-0.066	-0.028	52.584	0.001	0.001	0.000	0.000	0.000	0.000
217	A	266	THR	0	0.000	0.002	51.280	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	267	THR	0	-0.057	-0.022	49.263	0.002	0.002	0.000	0.000	0.000	0.000
219	A	268	TYR	0	0.020	0.010	51.821	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	269	ASP	-1	-0.788	-0.890	49.521	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	270	TRP	0	0.025	0.002	51.935	0.000	0.000	0.000	0.000	0.000	0.000
222	A	271	GLU	-1	-0.890	-0.914	48.700	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	272	ALA	0	0.052	0.022	50.721	0.000	0.000	0.000	0.000	0.000	0.000
224	A	273	ALA	0	0.009	0.001	52.498	0.000	0.000	0.000	0.000	0.000	0.000
225	A	274	ASN	0	-0.012	-0.003	55.554	0.001	0.001	0.000	0.000	0.000	0.000
226	A	275	LYS	1	0.866	0.913	51.663	0.001	0.001	0.000	0.000	0.000	0.000
227	A	276	ALA	0	0.039	0.024	55.034	0.000	0.000	0.000	0.000	0.000	0.000
228	A	277	VAL	0	-0.007	0.007	56.860	0.000	0.000	0.000	0.000	0.000	0.000
229	A	278	GLN	0	-0.048	-0.020	56.728	0.000	0.000	0.000	0.000	0.000	0.000
230	A	279	ASN	0	-0.067	-0.032	58.230	0.000	0.000	0.000	0.000	0.000	0.000
231	A	280	TYR	0	-0.020	0.005	49.249	0.000	0.000	0.000	0.000	0.000	0.000
232	A	281	ALA	0	0.002	-0.004	51.784	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	282	ASP	-1	-0.786	-0.901	47.855	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	283	ILE	0	-0.005	-0.003	43.176	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	284	ASN	0	-0.029	-0.037	45.224	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	285	TYR	0	0.048	0.038	48.179	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	286	TYR	0	-0.005	0.005	49.005	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	287	LEU	0	-0.013	-0.010	43.818	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	288	GLY	0	0.021	0.022	47.882	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	289	SER	0	-0.057	-0.061	50.664	0.002	0.002	0.000	0.000	0.000	0.000
241	A	290	ASP	-1	-0.766	-0.871	47.762	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	291	LEU	0	-0.003	-0.012	49.513	0.001	0.001	0.000	0.000	0.000	0.000
243	A	292	PHE	0	-0.013	0.003	46.035	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	293	ALA	0	-0.017	0.015	47.538	0.001	0.001	0.000	0.000	0.000	0.000
245	A	294	VAL	0	-0.002	-0.024	49.141	0.002	0.002	0.000	0.000	0.000	0.000
246	A	295	THR	0	-0.019	-0.015	48.349	0.001	0.001	0.000	0.000	0.000	0.000
247	A	296	GLU	-1	-0.818	-0.877	43.453	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	297	ARG	1	0.730	0.854	44.041	0.022	0.022	0.000	0.000	0.000	0.000
249	A	298	GLN	0	-0.030	-0.002	45.357	0.005	0.005	0.000	0.000	0.000	0.000
250	A	299	LYS	1	0.802	0.876	47.235	0.012	0.012	0.000	0.000	0.000	0.000
251	A	300	ALA	0	0.009	0.012	49.323	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	301	MET	0	0.022	0.012	52.163	0.003	0.003	0.000	0.000	0.000	0.000
253	A	302	CYS	0	-0.023	0.000	55.524	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	303	VAL	0	0.069	0.046	56.402	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	304	GLY	0	0.076	0.060	53.984	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	305	PHE	0	-0.025	-0.006	54.883	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	306	SER	0	-0.008	-0.008	57.064	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	307	THR	0	-0.009	-0.022	55.245	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	308	THR	0	-0.024	-0.023	53.871	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	309	ALA	0	-0.020	-0.003	56.148	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	310	ALA	0	0.032	0.016	59.642	0.000	0.000	0.000	0.000	0.000	0.000
262	A	311	ARG	1	0.735	0.833	55.138	0.040	0.040	0.000	0.000	0.000	0.000
263	A	312	ALA	0	0.062	0.014	57.710	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	313	PHE	0	-0.016	-0.007	59.089	0.000	0.000	0.000	0.000	0.000	0.000
265	A	314	ASN	0	0.010	-0.005	61.501	0.001	0.001	0.000	0.000	0.000	0.000
266	A	315	MET	0	-0.048	-0.009	54.888	0.000	0.000	0.000	0.000	0.000	0.000
267	A	316	LEU	0	0.006	-0.001	61.116	0.000	0.000	0.000	0.000	0.000	0.000
268	A	317	GLY	0	0.008	0.009	63.577	0.001	0.001	0.000	0.000	0.000	0.000
269	A	318	LEU	0	-0.060	-0.031	65.841	0.001	0.001	0.000	0.000	0.000	0.000
270	A	319	PRO	0	-0.016	-0.006	66.127	0.000	0.000	0.000	0.000	0.000	0.000
271	A	320	ALA	0	-0.003	0.003	63.967	0.001	0.001	0.000	0.000	0.000	0.000
272	A	321	TYR	0	-0.084	-0.070	63.361	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	322	VAL	0	-0.014	0.003	59.806	0.001	0.001	0.000	0.000	0.000	0.000
274	A	323	VAL	0	-0.010	0.011	63.251	0.000	0.000	0.000	0.000	0.000	0.000
275	A	324	VAL	0	0.038	-0.001	62.636	0.000	0.000	0.000	0.000	0.000	0.000
276	A	325	GLY	0	0.044	0.018	65.496	0.000	0.000	0.000	0.000	0.000	0.000
277	A	326	LYS	1	0.758	0.893	66.472	0.011	0.011	0.000	0.000	0.000	0.000
278	A	327	ASN	0	0.061	0.014	65.192	0.000	0.000	0.000	0.000	0.000	0.000
279	A	328	ALA	0	0.023	0.003	68.100	0.000	0.000	0.000	0.000	0.000	0.000
280	A	329	GLU	-1	-0.926	-0.942	65.471	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	330	GLY	0	-0.016	-0.009	69.140	0.001	0.001	0.000	0.000	0.000	0.000
282	A	331	VAL	0	-0.038	-0.003	63.497	0.000	0.000	0.000	0.000	0.000	0.000
283	A	332	PRO	0	-0.017	-0.032	62.262	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	333	HIS	0	-0.030	-0.018	62.169	0.000	0.000	0.000	0.000	0.000	0.000
285	A	334	ALA	0	0.024	-0.009	60.906	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	335	THR	0	-0.006	-0.016	62.904	0.001	0.001	0.000	0.000	0.000	0.000
287	A	336	ALA	0	0.024	0.008	62.663	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	337	ARG	1	0.838	0.909	64.520	0.018	0.018	0.000	0.000	0.000	0.000
289	A	338	VAL	0	-0.007	-0.022	65.611	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	339	TYR	0	-0.047	-0.050	68.358	0.001	0.001	0.000	0.000	0.000	0.000
291	A	340	TYR	0	-0.013	-0.066	69.521	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	341	ASP	-1	-0.917	-0.948	73.027	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	342	LYS	1	0.806	0.897	76.542	0.017	0.017	0.000	0.000	0.000	0.000
294	A	343	LYS	1	0.835	0.915	75.772	0.015	0.015	0.000	0.000	0.000	0.000
295	A	344	TRP	0	0.008	0.004	68.610	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	345	HIS	1	0.792	0.895	70.938	0.017	0.017	0.000	0.000	0.000	0.000
297	A	346	THR	0	-0.010	0.001	69.055	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	347	ILE	0	-0.001	0.006	64.883	0.001	0.001	0.000	0.000	0.000	0.000
299	A	348	ASP	-1	-0.755	-0.834	63.793	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	349	GLY	0	-0.002	-0.003	61.607	0.001	0.001	0.000	0.000	0.000	0.000
301	A	350	THR	0	-0.062	-0.039	58.932	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	351	GLY	0	0.041	0.015	57.519	0.001	0.001	0.000	0.000	0.000	0.000
303	A	352	PHE	0	-0.034	-0.025	58.345	0.001	0.001	0.000	0.000	0.000	0.000
304	A	353	ILE	0	-0.022	0.012	52.801	0.002	0.002	0.000	0.000	0.000	0.000
305	A	354	THR	0	0.017	0.012	50.430	0.000	0.000	0.000	0.000	0.000	0.000
306	A	363	LYS	1	0.896	0.945	60.295	0.010	0.010	0.000	0.000	0.000	0.000
307	A	364	TYR	0	-0.005	-0.013	60.930	0.001	0.001	0.000	0.000	0.000	0.000
308	A	365	SER	0	0.002	-0.006	62.858	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	366	GLU	-1	-0.732	-0.861	66.031	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	367	LYS	1	0.956	0.974	69.025	0.005	0.005	0.000	0.000	0.000	0.000
311	A	368	HIS	0	0.037	0.047	65.404	0.001	0.001	0.000	0.000	0.000	0.000
312	A	369	PHE	0	0.078	0.031	66.442	0.000	0.000	0.000	0.000	0.000	0.000
313	A	370	SER	0	-0.027	-0.028	68.717	0.000	0.000	0.000	0.000	0.000	0.000
314	A	371	THR	0	-0.086	-0.054	71.535	0.001	0.001	0.000	0.000	0.000	0.000
315	A	372	ILE	0	0.008	0.001	67.624	0.000	0.000	0.000	0.000	0.000	0.000
316	A	373	GLY	0	-0.014	0.017	67.174	0.000	0.000	0.000	0.000	0.000	0.000
317	A	374	GLU	-1	-0.738	-0.826	67.975	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	375	ASP	-1	-0.839	-0.911	70.762	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	376	SER	0	-0.039	-0.017	70.263	0.000	0.000	0.000	0.000	0.000	0.000
320	A	377	TYR	0	-0.053	-0.032	66.703	0.001	0.001	0.000	0.000	0.000	0.000
321	A	378	ASP	-1	-0.819	-0.890	73.098	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	379	VAL	0	-0.030	-0.027	73.241	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	380	VAL	0	-0.017	-0.003	73.680	0.001	0.001	0.000	0.000	0.000	0.000
324	A	381	GLU	-1	-0.765	-0.850	74.137	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	382	ALA	0	0.017	-0.009	72.072	0.000	0.000	0.000	0.000	0.000	0.000
326	A	383	GLY	0	-0.034	-0.016	73.285	0.000	0.000	0.000	0.000	0.000	0.000
327	A	384	GLN	0	-0.073	-0.023	74.883	0.001	0.001	0.000	0.000	0.000	0.000
328	A	385	GLU	-1	-0.885	-0.946	75.593	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	386	PRO	0	-0.039	-0.004	73.685	0.000	0.000	0.000	0.000	0.000	0.000
330	A	387	LYS	1	0.837	0.891	76.526	0.011	0.011	0.000	0.000	0.000	0.000
331	A	388	ALA	0	0.012	0.000	77.003	0.001	0.001	0.000	0.000	0.000	0.000
332	A	389	GLU	-1	-0.746	-0.838	70.756	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	390	ARG	1	0.872	0.906	71.790	0.006	0.006	0.000	0.000	0.000	0.000
334	A	391	ASN	0	-0.053	-0.029	71.422	0.000	0.000	0.000	0.000	0.000	0.000
335	A	392	TYR	0	-0.022	-0.013	70.904	0.000	0.000	0.000	0.000	0.000	0.000
336	A	393	MET	0	-0.039	0.009	66.023	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	394	ILE	0	0.009	-0.001	68.860	0.000	0.000	0.000	0.000	0.000	0.000
338	A	395	ILE	0	-0.041	-0.018	69.521	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	396	ASP	-1	-0.806	-0.898	70.879	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	397	SER	0	0.023	-0.030	72.703	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	398	ASN	0	-0.088	-0.034	74.864	0.000	0.000	0.000	0.000	0.000	0.000
342	A	399	TYR	0	0.009	0.004	66.028	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	400	GLU	-1	-0.731	-0.841	71.282	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	401	SER	0	-0.013	-0.028	72.706	0.000	0.000	0.000	0.000	0.000	0.000
345	A	402	TRP	0	-0.016	0.001	67.181	0.000	0.000	0.000	0.000	0.000	0.000
346	A	403	ALA	0	0.036	0.012	68.925	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	404	MET	0	-0.051	-0.007	70.538	0.000	0.000	0.000	0.000	0.000	0.000
348	A	405	LYS	1	0.834	0.916	72.626	0.021	0.021	0.000	0.000	0.000	0.000
349	A	406	GLN	0	-0.063	-0.022	68.959	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	407	LYS	1	0.860	0.921	67.800	0.033	0.033	0.000	0.000	0.000	0.000
351	A	408	THR	0	0.035	0.017	65.089	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	409	ALA	0	0.042	0.021	62.632	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	410	ASP	-1	-0.864	-0.922	62.233	-0.037	-0.037	0.000	0.000	0.000	0.000
354	A	411	LEU	0	-0.002	0.011	63.376	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	412	LEU	0	-0.017	0.012	58.675	0.000	0.000	0.000	0.000	0.000	0.000
356	A	413	LEU	0	-0.019	0.014	58.529	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	414	PHE	0	-0.047	-0.044	51.250	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	415	ASN	0	-0.003	-0.032	52.534	0.000	0.000	0.000	0.000	0.000	0.000
359	A	416	LYS	1	0.868	0.923	55.235	0.040	0.040	0.000	0.000	0.000	0.000
360	A	417	GLU	-1	-0.935	-0.961	54.208	-0.052	-0.052	0.000	0.000	0.000	0.000
361	A	418	LYS	1	0.839	0.916	51.895	0.049	0.049	0.000	0.000	0.000	0.000
362	A	419	SER	0	-0.041	-0.032	56.883	0.002	0.002	0.000	0.000	0.000	0.000
363	A	420	LEU	0	-0.043	-0.025	57.909	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	421	VAL	0	-0.035	-0.009	61.575	0.001	0.001	0.000	0.000	0.000	0.000
365	A	422	GLY	0	0.040	0.046	63.812	0.001	0.001	0.000	0.000	0.000	0.000
366	A	423	LEU	0	-0.008	-0.027	61.808	0.000	0.000	0.000	0.000	0.000	0.000
367	A	424	ASP	-1	-0.933	-0.976	65.809	-0.031	-0.031	0.000	0.000	0.000	0.000
368	A	425	TYR	0	0.028	0.029	68.158	0.001	0.001	0.000	0.000	0.000	0.000
369	A	426	ILE	0	-0.006	0.000	69.579	0.000	0.000	0.000	0.000	0.000	0.000
370	A	427	ALA	0	0.038	0.017	70.828	0.001	0.001	0.000	0.000	0.000	0.000
371	A	428	TYR	0	0.028	0.006	72.784	0.001	0.001	0.000	0.000	0.000	0.000
372	A	429	VAL	0	-0.040	-0.012	75.760	0.001	0.001	0.000	0.000	0.000	0.000
373	A	430	GLU	-1	-0.784	-0.870	77.222	-0.019	-0.019	0.000	0.000	0.000	0.000
374	A	431	PRO	0	-0.027	-0.013	79.657	0.001	0.001	0.000	0.000	0.000	0.000
375	A	432	THR	0	-0.011	-0.013	82.903	0.000	0.000	0.000	0.000	0.000	0.000
376	A	433	TYR	0	0.021	0.004	83.611	0.000	0.000	0.000	0.000	0.000	0.000
377	A	434	ILE	0	-0.006	0.001	84.501	0.000	0.000	0.000	0.000	0.000	0.000
378	A	435	THR	0	0.042	0.052	79.458	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:ASN)