FMO DATABASE

FMODB ID: VQZ61

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5764529.249207
FMO2-HF: Nuclear repulsion	5612840.983881
FMO2-HF: Total energy	-151688.265326
FMO2-MP2: Total energy	-152133.339834

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.
-9.377	-2.685	6.394	-5.011	-8.072	0.003

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 : -0.014 / q_NPA : -0.017

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	0.029	0.005	3.805	-1.106	0.829	-0.020	-0.850	-1.064	0.002
4	A	53	GLU	-1	-0.896	-0.937	5.894	-0.860	-0.860	0.000	0.000	0.000	0.000
5	A	54	VAL	0	0.041	0.012	9.571	0.070	0.070	0.000	0.000	0.000	0.000
6	A	55	LEU	0	-0.021	-0.001	12.584	0.057	0.057	0.000	0.000	0.000	0.000
7	A	56	ASN	0	0.054	0.019	15.607	0.018	0.018	0.000	0.000	0.000	0.000
8	A	57	TRP	0	0.071	-0.006	18.867	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	58	GLU	-1	-0.866	-0.912	20.879	-0.280	-0.280	0.000	0.000	0.000	0.000
10	A	59	ALA	0	0.014	0.006	18.239	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	60	PHE	0	-0.005	-0.004	13.728	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	61	SER	0	0.052	0.026	17.717	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	62	LYS	1	0.828	0.909	20.365	0.331	0.331	0.000	0.000	0.000	0.000
14	A	63	LYS	1	0.967	0.983	13.223	0.862	0.862	0.000	0.000	0.000	0.000
15	A	64	LEU	0	-0.031	-0.003	17.634	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	65	LYS	1	0.849	0.910	19.038	0.345	0.345	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.893	-0.931	19.019	-0.392	-0.392	0.000	0.000	0.000	0.000
18	A	67	TYR	0	-0.007	-0.004	15.044	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	68	SER	0	-0.023	-0.026	18.048	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	69	SER	0	0.006	0.012	20.256	0.024	0.024	0.000	0.000	0.000	0.000
21	A	70	ASP	-1	-0.845	-0.915	23.745	-0.241	-0.241	0.000	0.000	0.000	0.000
22	A	71	GLN	0	-0.020	-0.002	20.919	0.030	0.030	0.000	0.000	0.000	0.000
23	A	72	ARG	1	0.867	0.921	23.644	0.211	0.211	0.000	0.000	0.000	0.000
24	A	73	GLN	0	0.024	0.016	24.581	0.014	0.014	0.000	0.000	0.000	0.000
25	A	74	PHE	0	-0.008	-0.003	18.745	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	75	HIS	0	0.030	0.038	19.846	0.027	0.027	0.000	0.000	0.000	0.000
27	A	76	VAL	0	-0.003	-0.001	18.014	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	77	LEU	0	0.016	0.020	14.641	0.044	0.044	0.000	0.000	0.000	0.000
29	A	78	LYS	1	0.886	0.939	15.825	0.079	0.079	0.000	0.000	0.000	0.000
30	A	79	LEU	0	0.001	-0.009	10.454	0.056	0.056	0.000	0.000	0.000	0.000
31	A	80	GLY	0	-0.018	-0.019	14.810	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	81	PHE	0	0.002	-0.004	17.335	0.011	0.011	0.000	0.000	0.000	0.000
33	A	82	GLU	-1	-0.782	-0.869	18.491	0.172	0.172	0.000	0.000	0.000	0.000
34	A	83	ASN	0	-0.012	0.008	20.402	0.001	0.001	0.000	0.000	0.000	0.000
35	A	84	ARG	1	0.917	0.954	19.877	0.075	0.075	0.000	0.000	0.000	0.000
36	A	85	LEU	0	-0.060	-0.024	20.442	0.011	0.011	0.000	0.000	0.000	0.000
37	A	86	GLY	0	0.053	0.024	21.705	0.005	0.005	0.000	0.000	0.000	0.000
38	A	87	THR	0	-0.073	-0.046	22.677	0.001	0.001	0.000	0.000	0.000	0.000
39	A	88	LEU	0	-0.009	-0.011	24.254	0.006	0.006	0.000	0.000	0.000	0.000
40	A	89	SER	0	0.006	0.003	23.157	0.004	0.004	0.000	0.000	0.000	0.000
41	A	90	THR	0	0.000	-0.016	24.492	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.826	0.876	22.425	0.296	0.296	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.816	-0.907	25.286	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	93	GLU	-1	-0.732	-0.837	26.146	-0.158	-0.158	0.000	0.000	0.000	0.000
45	A	94	LEU	0	-0.070	-0.037	20.130	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	95	GLU	-1	-0.870	-0.922	22.885	-0.223	-0.223	0.000	0.000	0.000	0.000
47	A	96	GLU	-1	-0.884	-0.939	25.015	-0.131	-0.131	0.000	0.000	0.000	0.000
48	A	97	PHE	0	-0.021	-0.015	21.600	0.002	0.002	0.000	0.000	0.000	0.000
49	A	98	GLY	0	0.020	0.008	21.451	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	99	LYS	1	0.869	0.947	22.499	0.134	0.134	0.000	0.000	0.000	0.000
51	A	100	ASN	0	0.025	0.019	23.587	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	101	ASN	0	-0.063	-0.036	18.512	0.018	0.018	0.000	0.000	0.000	0.000
53	A	102	ASN	0	0.001	0.006	16.004	0.017	0.017	0.000	0.000	0.000	0.000
54	A	103	PHE	0	0.007	-0.001	14.809	0.020	0.020	0.000	0.000	0.000	0.000
55	A	104	LEU	0	-0.016	-0.012	9.269	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	105	VAL	0	-0.011	0.004	9.518	0.028	0.028	0.000	0.000	0.000	0.000
57	A	106	ILE	0	0.001	-0.006	3.964	-0.429	-0.337	0.000	-0.015	-0.076	0.000
58	A	107	ASN	0	-0.009	-0.017	2.230	-5.898	-2.721	1.605	-2.218	-2.563	-0.010
59	A	108	GLY	0	-0.003	0.005	5.598	0.541	0.541	0.000	0.000	0.000	0.000
60	A	109	LYS	1	0.886	0.943	8.575	1.527	1.527	0.000	0.000	0.000	0.000
61	A	110	VAL	0	0.040	0.017	10.344	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	111	THR	0	0.019	0.014	12.985	0.105	0.105	0.000	0.000	0.000	0.000
63	A	112	GLN	0	-0.007	-0.007	8.518	-0.125	-0.125	0.000	0.000	0.000	0.000
64	A	113	ASN	0	0.018	0.017	12.948	0.083	0.083	0.000	0.000	0.000	0.000
65	A	114	ILE	0	-0.014	0.000	12.635	0.001	0.001	0.000	0.000	0.000	0.000
66	A	115	HIS	0	-0.049	-0.043	15.542	0.066	0.066	0.000	0.000	0.000	0.000
67	A	116	ASP	-1	-0.856	-0.911	18.177	-0.162	-0.162	0.000	0.000	0.000	0.000
68	A	117	PHE	0	0.033	0.015	18.943	0.002	0.002	0.000	0.000	0.000	0.000
69	A	118	PRO	0	0.011	0.030	17.122	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	119	HIS	0	-0.077	-0.068	15.237	0.079	0.079	0.000	0.000	0.000	0.000
71	A	120	ILE	0	-0.001	-0.002	14.532	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	121	LEU	0	0.002	0.001	9.571	0.064	0.064	0.000	0.000	0.000	0.000
73	A	122	VAL	0	0.020	0.015	13.280	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	123	MET	0	-0.036	-0.019	13.310	0.047	0.047	0.000	0.000	0.000	0.000
75	A	124	ASN	0	0.057	0.034	15.867	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.825	0.916	18.119	0.224	0.224	0.000	0.000	0.000	0.000
77	A	126	GLY	0	0.016	0.000	19.296	0.032	0.032	0.000	0.000	0.000	0.000
78	A	127	ASP	-1	-0.797	-0.881	15.768	-0.107	-0.107	0.000	0.000	0.000	0.000
79	A	128	VAL	0	-0.005	0.000	15.104	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	129	ILE	0	-0.045	-0.039	8.475	0.046	0.046	0.000	0.000	0.000	0.000
81	A	130	ALA	0	0.004	0.017	11.078	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	131	HIS	1	0.788	0.857	8.180	0.538	0.538	0.000	0.000	0.000	0.000
83	A	132	ASN	0	0.023	0.006	8.012	0.034	0.034	0.000	0.000	0.000	0.000
84	A	133	GLU	-1	-0.795	-0.908	10.567	0.734	0.734	0.000	0.000	0.000	0.000
85	A	134	GLU	-1	-0.873	-0.931	13.723	0.137	0.137	0.000	0.000	0.000	0.000
86	A	135	ASP	-1	-0.816	-0.891	12.835	-0.209	-0.209	0.000	0.000	0.000	0.000
87	A	136	TYR	0	-0.032	-0.043	13.321	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	137	HIS	0	0.014	0.005	15.145	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	138	ASN	0	-0.020	-0.024	18.235	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	139	GLN	0	-0.042	0.004	16.170	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	140	MET	0	-0.002	0.001	18.119	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	141	ARG	1	0.828	0.935	20.868	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.940	-0.966	23.631	0.025	0.025	0.000	0.000	0.000	0.000
94	A	143	LEU	0	-0.038	-0.018	25.098	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	144	ARG	1	0.920	0.958	20.055	0.028	0.028	0.000	0.000	0.000	0.000
96	A	145	PHE	0	0.034	0.011	26.050	0.005	0.005	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.012	-0.012	27.475	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	147	GLY	0	0.024	-0.011	28.514	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	148	ASN	0	-0.039	-0.014	29.507	0.004	0.004	0.000	0.000	0.000	0.000
100	A	149	GLY	0	-0.036	-0.004	27.468	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	150	ASP	-1	-0.928	-0.948	28.061	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	151	LEU	0	-0.067	0.001	24.278	0.008	0.008	0.000	0.000	0.000	0.000
103	A	152	HIS	0	0.082	0.008	27.085	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	153	ASN	0	-0.090	-0.044	28.291	0.003	0.003	0.000	0.000	0.000	0.000
105	A	154	SER	0	0.017	-0.004	25.886	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	155	MET	0	0.013	-0.003	27.259	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	156	GLU	-1	-0.820	-0.884	24.192	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	157	PRO	0	0.028	0.009	24.088	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	158	LYS	1	0.824	0.933	20.503	0.081	0.081	0.000	0.000	0.000	0.000
110	A	159	ARG	1	0.908	0.947	17.094	0.020	0.020	0.000	0.000	0.000	0.000
111	A	160	ILE	0	-0.008	0.012	14.139	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	161	HIS	1	0.756	0.839	10.888	0.114	0.114	0.000	0.000	0.000	0.000
113	A	162	ALA	0	0.053	0.033	8.457	-0.157	-0.157	0.000	0.000	0.000	0.000
114	A	163	LEU	0	-0.005	-0.010	2.338	-0.766	-1.053	2.803	-0.853	-1.663	-0.001
115	A	164	PHE	0	0.029	0.025	6.058	1.197	1.197	0.000	0.000	0.000	0.000
116	A	165	LYS	1	0.857	0.906	8.639	-0.917	-0.917	0.000	0.000	0.000	0.000
117	A	166	ILE	0	-0.019	0.010	12.037	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	167	GLU	-1	-0.887	-0.957	14.361	0.465	0.465	0.000	0.000	0.000	0.000
119	A	168	LEU	0	0.012	0.010	17.817	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	169	ASP	-1	-0.765	-0.883	21.213	0.208	0.208	0.000	0.000	0.000	0.000
121	A	170	SER	0	0.062	0.020	23.389	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	171	ASN	0	-0.053	-0.030	26.848	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	172	LYS	1	0.985	0.992	23.751	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	173	ARG	1	0.781	0.864	21.292	-0.180	-0.180	0.000	0.000	0.000	0.000
125	A	174	GLN	0	0.024	0.023	27.785	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	175	LEU	0	-0.004	-0.009	29.842	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	176	LEU	0	-0.015	-0.004	26.052	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	177	ASN	0	0.034	0.021	30.624	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	178	ALA	0	-0.051	-0.016	33.003	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	179	ALA	0	-0.017	-0.004	33.331	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	180	GLY	0	-0.024	-0.007	35.367	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	181	LEU	0	-0.040	-0.017	30.516	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	182	GLY	0	0.015	-0.004	28.935	0.009	0.009	0.000	0.000	0.000	0.000
134	A	183	THR	0	-0.002	-0.040	23.356	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	184	ALA	0	0.008	0.023	21.175	0.009	0.009	0.000	0.000	0.000	0.000
136	A	185	GLU	-1	-0.804	-0.901	21.948	0.163	0.163	0.000	0.000	0.000	0.000
137	A	186	ASN	0	-0.019	-0.003	18.496	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	187	SER	0	-0.056	-0.044	16.921	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	188	LEU	0	-0.008	-0.008	12.215	0.078	0.078	0.000	0.000	0.000	0.000
140	A	189	LYS	1	0.848	0.927	11.645	-0.248	-0.248	0.000	0.000	0.000	0.000
141	A	190	ASN	0	-0.005	-0.004	9.821	0.147	0.147	0.000	0.000	0.000	0.000
142	A	191	ILE	0	0.005	0.017	7.992	-0.199	-0.199	0.000	0.000	0.000	0.000
143	A	192	ASN	0	-0.017	-0.037	7.316	-0.312	-0.312	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.042	0.048	6.483	-0.379	-0.379	0.000	0.000	0.000	0.000
145	A	194	MET	0	-0.043	-0.004	2.331	-2.190	-0.436	2.007	-1.075	-2.686	0.012
146	A	195	THR	0	-0.011	-0.022	5.447	-1.396	-1.375	-0.001	0.000	-0.020	0.000
147	A	196	ILE	0	0.001	-0.005	6.759	0.382	0.382	0.000	0.000	0.000	0.000
148	A	197	TYR	0	0.032	0.025	9.048	-0.338	-0.338	0.000	0.000	0.000	0.000
149	A	198	SER	0	-0.008	-0.010	11.667	-0.157	-0.157	0.000	0.000	0.000	0.000
150	A	199	HIS	0	0.027	0.029	14.376	0.062	0.062	0.000	0.000	0.000	0.000
151	A	200	GLY	0	-0.018	0.001	17.828	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	201	LEU	0	-0.021	-0.004	18.295	0.019	0.019	0.000	0.000	0.000	0.000
153	A	202	THR	0	0.030	0.020	20.758	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	203	VAL	0	-0.053	-0.001	24.285	0.013	0.013	0.000	0.000	0.000	0.000
155	A	204	ASP	-1	-0.819	-0.921	27.271	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	205	ASN	0	0.055	0.017	30.437	0.014	0.014	0.000	0.000	0.000	0.000
157	A	206	LYS	1	0.922	0.956	31.486	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	207	TYR	0	-0.030	-0.007	32.453	0.004	0.004	0.000	0.000	0.000	0.000
159	A	208	TYR	0	0.032	0.026	29.238	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	209	GLU	-1	-0.864	-0.944	27.750	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	210	ASP	-1	-0.882	-0.942	31.882	0.015	0.015	0.000	0.000	0.000	0.000
162	A	211	TYR	0	0.012	0.004	35.532	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	212	SER	0	-0.005	-0.003	32.574	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	213	LYS	1	0.840	0.913	33.021	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	214	TYR	0	0.004	0.006	36.020	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	215	THR	0	0.035	0.017	35.882	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	216	HIS	0	0.033	0.024	34.850	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	217	ASN	0	-0.033	-0.036	36.908	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	218	SER	0	-0.048	-0.023	40.164	0.000	0.000	0.000	0.000	0.000	0.000
170	A	219	VAL	0	0.015	-0.007	37.560	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	220	LYS	1	0.849	0.949	38.500	0.028	0.028	0.000	0.000	0.000	0.000
172	A	221	ASN	0	-0.010	-0.014	40.081	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	222	ILE	0	0.003	0.014	43.146	0.002	0.002	0.000	0.000	0.000	0.000
174	A	223	ASN	0	-0.038	-0.022	41.828	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	224	VAL	0	0.010	0.020	43.574	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	225	THR	0	0.005	-0.006	41.649	0.001	0.001	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.925	0.931	45.038	0.067	0.067	0.000	0.000	0.000	0.000
178	A	227	GLU	-1	-0.774	-0.865	42.822	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	228	ARG	1	0.765	0.843	42.030	0.049	0.049	0.000	0.000	0.000	0.000
180	A	229	PHE	0	0.010	0.006	44.691	0.003	0.003	0.000	0.000	0.000	0.000
181	A	230	ILE	0	0.015	-0.001	47.904	0.002	0.002	0.000	0.000	0.000	0.000
182	A	231	ALA	0	0.005	0.005	44.642	0.001	0.001	0.000	0.000	0.000	0.000
183	A	232	ASN	0	0.022	0.024	46.604	0.002	0.002	0.000	0.000	0.000	0.000
184	A	233	ASP	-1	-0.710	-0.827	48.421	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	234	ASP	-1	-0.836	-0.912	48.257	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	235	LEU	0	0.000	0.003	45.117	0.001	0.001	0.000	0.000	0.000	0.000
187	A	236	ILE	0	0.000	0.002	49.328	0.003	0.003	0.000	0.000	0.000	0.000
188	A	237	HIS	0	0.000	-0.015	52.754	0.001	0.001	0.000	0.000	0.000	0.000
189	A	238	LYS	1	0.862	0.949	48.792	0.043	0.043	0.000	0.000	0.000	0.000
190	A	239	LEU	0	-0.015	0.006	51.592	0.002	0.002	0.000	0.000	0.000	0.000
191	A	240	ILE	0	-0.016	-0.003	54.052	0.002	0.002	0.000	0.000	0.000	0.000
192	A	241	GLU	-1	-0.917	-0.953	53.477	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	242	SER	0	-0.032	-0.027	53.395	0.001	0.001	0.000	0.000	0.000	0.000
194	A	243	SER	0	-0.085	-0.052	55.850	0.002	0.002	0.000	0.000	0.000	0.000
195	A	244	GLU	-1	-0.858	-0.930	58.874	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	245	ALA	0	0.013	0.010	61.083	0.001	0.001	0.000	0.000	0.000	0.000
197	A	246	MET	0	-0.006	-0.011	61.300	0.000	0.000	0.000	0.000	0.000	0.000
198	A	247	LYS	1	0.805	0.904	61.897	0.023	0.023	0.000	0.000	0.000	0.000
199	A	248	GLN	0	-0.077	-0.024	64.823	0.002	0.002	0.000	0.000	0.000	0.000
200	A	249	SER	0	-0.005	0.000	68.109	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	250	SER	0	-0.018	-0.027	71.642	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	251	GLU	-1	-0.735	-0.878	69.801	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	252	ARG	1	0.858	0.915	69.104	0.012	0.012	0.000	0.000	0.000	0.000
204	A	253	ASP	-1	-0.857	-0.912	69.158	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	254	LYS	1	0.885	0.944	65.569	0.021	0.021	0.000	0.000	0.000	0.000
206	A	255	VAL	0	0.006	-0.003	64.606	0.000	0.000	0.000	0.000	0.000	0.000
207	A	256	LYS	1	0.793	0.903	64.510	0.014	0.014	0.000	0.000	0.000	0.000
208	A	257	ALA	0	-0.013	-0.006	63.310	0.000	0.000	0.000	0.000	0.000	0.000
209	A	258	PHE	0	0.028	0.009	56.515	0.000	0.000	0.000	0.000	0.000	0.000
210	A	259	VAL	0	0.020	0.014	59.665	0.000	0.000	0.000	0.000	0.000	0.000
211	A	260	GLN	0	-0.017	-0.010	60.300	0.001	0.001	0.000	0.000	0.000	0.000
212	A	261	TYR	0	0.024	0.014	53.604	0.000	0.000	0.000	0.000	0.000	0.000
213	A	262	VAL	0	0.052	0.018	54.822	0.000	0.000	0.000	0.000	0.000	0.000
214	A	263	ALA	0	-0.014	0.013	55.519	0.001	0.001	0.000	0.000	0.000	0.000
215	A	264	ASN	0	-0.089	-0.048	57.125	0.003	0.003	0.000	0.000	0.000	0.000
216	A	265	HIS	0	-0.087	-0.035	52.490	0.001	0.001	0.000	0.000	0.000	0.000
217	A	266	THR	0	0.001	-0.002	51.146	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	267	THR	0	-0.043	-0.012	49.251	0.002	0.002	0.000	0.000	0.000	0.000
219	A	268	TYR	0	0.012	0.004	51.631	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	269	ASP	-1	-0.814	-0.903	49.274	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	270	TRP	0	0.056	0.014	52.009	0.000	0.000	0.000	0.000	0.000	0.000
222	A	271	GLU	-1	-0.916	-0.945	48.837	0.002	0.002	0.000	0.000	0.000	0.000
223	A	272	ALA	0	0.063	0.027	50.544	0.001	0.001	0.000	0.000	0.000	0.000
224	A	273	ALA	0	0.011	0.006	52.319	0.000	0.000	0.000	0.000	0.000	0.000
225	A	274	ASN	0	-0.020	-0.014	55.585	0.001	0.001	0.000	0.000	0.000	0.000
226	A	275	LYS	1	0.892	0.928	51.873	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	276	ALA	0	0.020	0.018	55.165	0.000	0.000	0.000	0.000	0.000	0.000
228	A	277	VAL	0	-0.016	0.003	56.591	0.000	0.000	0.000	0.000	0.000	0.000
229	A	278	GLN	0	-0.055	-0.018	56.904	0.001	0.001	0.000	0.000	0.000	0.000
230	A	279	ASN	0	-0.060	-0.030	57.905	0.000	0.000	0.000	0.000	0.000	0.000
231	A	280	TYR	0	-0.009	0.011	49.320	0.001	0.001	0.000	0.000	0.000	0.000
232	A	281	ALA	0	-0.008	-0.008	51.847	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	282	ASP	-1	-0.758	-0.890	48.084	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	283	ILE	0	-0.011	0.001	43.119	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	284	ASN	0	-0.033	-0.051	45.251	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	285	TYR	0	0.056	0.041	47.966	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	286	TYR	0	0.003	0.001	48.569	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	287	LEU	0	-0.054	-0.026	43.726	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	288	GLY	0	0.027	0.026	47.611	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	289	SER	0	-0.044	-0.046	50.575	0.001	0.001	0.000	0.000	0.000	0.000
241	A	290	ASP	-1	-0.781	-0.872	47.689	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	291	LEU	0	-0.011	-0.015	49.245	0.001	0.001	0.000	0.000	0.000	0.000
243	A	292	PHE	0	-0.021	-0.012	45.817	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	293	ALA	0	-0.022	0.019	47.202	0.000	0.000	0.000	0.000	0.000	0.000
245	A	294	VAL	0	0.022	-0.015	48.778	0.001	0.001	0.000	0.000	0.000	0.000
246	A	295	THR	0	-0.035	-0.031	48.489	0.001	0.001	0.000	0.000	0.000	0.000
247	A	296	GLU	-1	-0.821	-0.875	43.327	-0.045	-0.045	0.000	0.000	0.000	0.000
248	A	297	ARG	1	0.763	0.878	44.187	0.016	0.016	0.000	0.000	0.000	0.000
249	A	298	GLN	0	-0.018	0.015	45.242	0.004	0.004	0.000	0.000	0.000	0.000
250	A	299	LYS	1	0.817	0.896	46.947	0.008	0.008	0.000	0.000	0.000	0.000
251	A	300	ALA	0	-0.025	-0.003	49.171	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	301	MET	0	0.015	-0.002	52.050	0.002	0.002	0.000	0.000	0.000	0.000
253	A	302	CYS	0	-0.003	0.016	55.140	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	303	VAL	0	0.064	0.036	56.076	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	304	GLY	0	0.086	0.071	53.825	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	305	PHE	0	-0.010	-0.024	54.629	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	306	SER	0	-0.009	-0.004	56.834	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	307	THR	0	0.004	-0.011	55.101	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	308	THR	0	-0.029	-0.018	53.640	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	309	ALA	0	-0.013	0.001	55.859	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	310	ALA	0	0.025	0.013	59.321	0.000	0.000	0.000	0.000	0.000	0.000
262	A	311	ARG	1	0.761	0.847	54.942	0.034	0.034	0.000	0.000	0.000	0.000
263	A	312	ALA	0	0.061	0.018	57.570	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	313	PHE	0	0.001	0.000	58.915	0.000	0.000	0.000	0.000	0.000	0.000
265	A	314	ASN	0	0.012	-0.001	61.184	0.000	0.000	0.000	0.000	0.000	0.000
266	A	315	MET	0	-0.060	-0.011	54.509	0.000	0.000	0.000	0.000	0.000	0.000
267	A	316	LEU	0	-0.020	-0.012	60.744	0.000	0.000	0.000	0.000	0.000	0.000
268	A	317	GLY	0	0.003	0.009	63.209	0.001	0.001	0.000	0.000	0.000	0.000
269	A	318	LEU	0	-0.067	-0.035	65.408	0.001	0.001	0.000	0.000	0.000	0.000
270	A	319	PRO	0	-0.001	0.001	65.785	0.000	0.000	0.000	0.000	0.000	0.000
271	A	320	ALA	0	-0.005	0.007	63.683	0.001	0.001	0.000	0.000	0.000	0.000
272	A	321	TYR	0	-0.076	-0.059	63.298	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	322	VAL	0	-0.001	0.002	59.505	0.001	0.001	0.000	0.000	0.000	0.000
274	A	323	VAL	0	-0.014	0.010	62.931	0.000	0.000	0.000	0.000	0.000	0.000
275	A	324	VAL	0	0.039	0.004	62.114	0.000	0.000	0.000	0.000	0.000	0.000
276	A	325	GLY	0	0.052	0.014	65.061	0.000	0.000	0.000	0.000	0.000	0.000
277	A	326	LYS	1	0.754	0.890	66.139	0.007	0.007	0.000	0.000	0.000	0.000
278	A	327	ASN	0	0.082	0.022	65.039	0.000	0.000	0.000	0.000	0.000	0.000
279	A	328	ALA	0	0.013	0.002	67.954	0.000	0.000	0.000	0.000	0.000	0.000
280	A	329	GLU	-1	-0.937	-0.952	65.445	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	330	GLY	0	-0.041	-0.020	69.297	0.001	0.001	0.000	0.000	0.000	0.000
282	A	331	VAL	0	-0.030	-0.007	63.655	0.000	0.000	0.000	0.000	0.000	0.000
283	A	332	PRO	0	-0.027	-0.026	62.093	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	333	HIS	0	-0.039	-0.031	61.745	0.001	0.001	0.000	0.000	0.000	0.000
285	A	334	ALA	0	0.006	-0.011	60.657	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	335	THR	0	-0.012	-0.021	62.702	0.000	0.000	0.000	0.000	0.000	0.000
287	A	336	ALA	0	0.016	0.004	62.533	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	337	ARG	1	0.859	0.929	64.479	0.015	0.015	0.000	0.000	0.000	0.000
289	A	338	VAL	0	-0.012	-0.027	65.520	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	339	TYR	0	-0.053	-0.067	68.250	0.001	0.001	0.000	0.000	0.000	0.000
291	A	340	TYR	0	-0.021	-0.069	69.539	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	341	ASP	-1	-0.941	-0.959	72.777	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	342	LYS	1	0.813	0.918	76.196	0.016	0.016	0.000	0.000	0.000	0.000
294	A	343	LYS	1	0.836	0.927	76.047	0.013	0.013	0.000	0.000	0.000	0.000
295	A	344	TRP	0	0.010	0.003	68.515	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	345	HIS	1	0.803	0.905	70.876	0.015	0.015	0.000	0.000	0.000	0.000
297	A	346	THR	0	-0.029	-0.007	68.772	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	347	ILE	0	0.005	0.012	64.770	0.001	0.001	0.000	0.000	0.000	0.000
299	A	348	ASP	-1	-0.763	-0.859	63.679	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	349	GLY	0	0.007	-0.002	61.655	0.001	0.001	0.000	0.000	0.000	0.000
301	A	350	THR	0	-0.048	-0.018	58.487	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	351	GLY	0	0.027	0.011	57.761	0.001	0.001	0.000	0.000	0.000	0.000
303	A	352	PHE	0	-0.024	-0.021	58.414	0.001	0.001	0.000	0.000	0.000	0.000
304	A	353	ILE	0	-0.040	0.002	52.825	0.002	0.002	0.000	0.000	0.000	0.000
305	A	354	THR	0	0.024	0.012	50.527	0.000	0.000	0.000	0.000	0.000	0.000
306	A	363	LYS	1	0.870	0.927	59.867	0.010	0.010	0.000	0.000	0.000	0.000
307	A	364	TYR	0	0.023	-0.003	60.818	0.001	0.001	0.000	0.000	0.000	0.000
308	A	365	SER	0	-0.012	-0.021	62.716	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	366	GLU	-1	-0.717	-0.867	65.927	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	367	LYS	1	0.944	0.962	68.840	0.005	0.005	0.000	0.000	0.000	0.000
311	A	368	HIS	0	0.036	0.034	65.231	0.001	0.001	0.000	0.000	0.000	0.000
312	A	369	PHE	0	0.058	0.034	66.481	0.000	0.000	0.000	0.000	0.000	0.000
313	A	370	SER	0	-0.021	-0.020	68.688	0.000	0.000	0.000	0.000	0.000	0.000
314	A	371	THR	0	-0.074	-0.040	71.891	0.000	0.000	0.000	0.000	0.000	0.000
315	A	372	ILE	0	0.013	0.010	67.601	0.000	0.000	0.000	0.000	0.000	0.000
316	A	373	GLY	0	-0.004	0.026	67.118	0.000	0.000	0.000	0.000	0.000	0.000
317	A	374	GLU	-1	-0.747	-0.826	67.953	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	375	ASP	-1	-0.842	-0.914	70.767	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	376	SER	0	-0.020	-0.025	70.355	0.001	0.001	0.000	0.000	0.000	0.000
320	A	377	TYR	0	-0.057	-0.039	66.621	0.001	0.001	0.000	0.000	0.000	0.000
321	A	378	ASP	-1	-0.833	-0.893	73.094	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	379	VAL	0	-0.043	-0.028	73.031	0.000	0.000	0.000	0.000	0.000	0.000
323	A	380	VAL	0	-0.033	-0.019	73.276	0.000	0.000	0.000	0.000	0.000	0.000
324	A	381	GLU	-1	-0.790	-0.860	73.811	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	382	ALA	0	0.054	0.012	71.761	0.001	0.001	0.000	0.000	0.000	0.000
326	A	383	GLY	0	-0.041	-0.023	73.281	0.000	0.000	0.000	0.000	0.000	0.000
327	A	384	GLN	0	-0.083	-0.033	75.094	0.001	0.001	0.000	0.000	0.000	0.000
328	A	385	GLU	-1	-0.885	-0.944	75.428	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	386	PRO	0	-0.049	-0.008	73.449	0.000	0.000	0.000	0.000	0.000	0.000
330	A	387	LYS	1	0.859	0.911	76.399	0.008	0.008	0.000	0.000	0.000	0.000
331	A	388	ALA	0	0.019	0.009	76.992	0.001	0.001	0.000	0.000	0.000	0.000
332	A	389	GLU	-1	-0.726	-0.839	71.099	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	390	ARG	1	0.885	0.915	71.901	0.004	0.004	0.000	0.000	0.000	0.000
334	A	391	ASN	0	-0.049	-0.026	71.302	0.000	0.000	0.000	0.000	0.000	0.000
335	A	392	TYR	0	-0.031	-0.024	70.640	0.000	0.000	0.000	0.000	0.000	0.000
336	A	393	MET	0	-0.032	0.015	65.876	0.000	0.000	0.000	0.000	0.000	0.000
337	A	394	ILE	0	0.008	-0.002	68.495	0.000	0.000	0.000	0.000	0.000	0.000
338	A	395	ILE	0	-0.046	-0.013	69.230	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	396	ASP	-1	-0.828	-0.920	70.415	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	397	SER	0	0.010	-0.034	72.207	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	398	ASN	0	-0.044	-0.019	74.705	0.000	0.000	0.000	0.000	0.000	0.000
342	A	399	TYR	0	-0.006	0.000	65.846	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	400	GLU	-1	-0.748	-0.856	71.369	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	401	SER	0	-0.023	-0.026	72.657	0.000	0.000	0.000	0.000	0.000	0.000
345	A	402	TRP	0	-0.007	0.001	66.990	0.000	0.000	0.000	0.000	0.000	0.000
346	A	403	ALA	0	0.039	0.014	68.707	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	404	MET	0	-0.043	0.000	70.412	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	405	LYS	1	0.844	0.921	72.552	0.018	0.018	0.000	0.000	0.000	0.000
349	A	406	GLN	0	-0.072	-0.021	68.911	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	407	LYS	1	0.888	0.945	67.964	0.029	0.029	0.000	0.000	0.000	0.000
351	A	408	THR	0	0.058	0.011	65.509	0.000	0.000	0.000	0.000	0.000	0.000
352	A	409	ALA	0	0.024	0.021	62.809	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	410	ASP	-1	-0.852	-0.917	62.271	-0.032	-0.032	0.000	0.000	0.000	0.000
354	A	411	LEU	0	-0.014	0.007	63.589	0.000	0.000	0.000	0.000	0.000	0.000
355	A	412	LEU	0	-0.012	0.008	58.543	0.000	0.000	0.000	0.000	0.000	0.000
356	A	413	LEU	0	-0.040	0.000	58.309	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	414	PHE	0	-0.045	-0.044	51.067	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	415	ASN	0	-0.006	-0.031	52.435	0.000	0.000	0.000	0.000	0.000	0.000
359	A	416	LYS	1	0.893	0.933	55.259	0.034	0.034	0.000	0.000	0.000	0.000
360	A	417	GLU	-1	-0.951	-0.956	54.400	-0.047	-0.047	0.000	0.000	0.000	0.000
361	A	418	LYS	1	0.852	0.919	51.564	0.045	0.045	0.000	0.000	0.000	0.000
362	A	419	SER	0	-0.069	-0.046	56.766	0.002	0.002	0.000	0.000	0.000	0.000
363	A	420	LEU	0	-0.030	-0.024	57.956	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	421	VAL	0	-0.037	-0.007	61.509	0.001	0.001	0.000	0.000	0.000	0.000
365	A	422	GLY	0	0.017	0.028	63.357	0.000	0.000	0.000	0.000	0.000	0.000
366	A	423	LEU	0	0.008	-0.024	61.728	0.000	0.000	0.000	0.000	0.000	0.000
367	A	424	ASP	-1	-0.950	-0.975	65.617	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	425	TYR	0	0.023	0.033	67.885	0.001	0.001	0.000	0.000	0.000	0.000
369	A	426	ILE	0	0.011	-0.001	69.543	0.000	0.000	0.000	0.000	0.000	0.000
370	A	427	ALA	0	0.048	0.017	70.668	0.001	0.001	0.000	0.000	0.000	0.000
371	A	428	TYR	0	0.010	0.004	72.640	0.001	0.001	0.000	0.000	0.000	0.000
372	A	429	VAL	0	-0.037	-0.014	75.615	0.001	0.001	0.000	0.000	0.000	0.000
373	A	430	GLU	-1	-0.772	-0.871	76.667	-0.017	-0.017	0.000	0.000	0.000	0.000
374	A	431	PRO	0	-0.015	-0.003	79.635	0.001	0.001	0.000	0.000	0.000	0.000
375	A	432	THR	0	-0.001	0.009	82.920	0.000	0.000	0.000	0.000	0.000	0.000
376	A	433	TYR	0	0.031	0.002	83.743	0.000	0.000	0.000	0.000	0.000	0.000
377	A	434	ILE	0	-0.014	-0.008	84.614	0.000	0.000	0.000	0.000	0.000	0.000
378	A	435	THR	0	0.048	0.038	79.768	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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