FMO DATABASE

FMODB ID: 85V9Y

Calculation Name: 1XQV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQV

Chain ID: A

ChEMBL ID:

UniProt ID: P96084

Base Structure: X-ray

Registration Date: 2023-09-19

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4458896.355405
FMO2-HF: Nuclear repulsion	4342045.551251
FMO2-HF: Total energy	-116850.804154
FMO2-MP2: Total energy	-117190.09159

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-97.745	-99.754	30.663	-15.183	-13.469	0.155

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.843 / q_NPA : -0.909

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	6	ILE	0	0.031	0.022	3.055	-3.335	-0.949	0.113	-1.229	-1.270	-0.001
4	A	7	GLU	-1	-0.811	-0.869	3.880	59.745	60.469	0.007	-0.159	-0.571	0.000
5	A	8	ASN	0	-0.047	-0.031	6.606	-3.951	-3.951	0.000	0.000	0.000	0.000
6	A	9	TYR	0	0.007	-0.002	10.222	0.284	0.284	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.010	0.005	13.565	-1.365	-1.365	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.943	0.988	16.352	-12.560	-12.560	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.018	-0.007	17.721	-0.453	-0.453	0.000	0.000	0.000	0.000
10	A	13	ASN	0	0.024	0.002	20.712	-0.155	-0.155	0.000	0.000	0.000	0.000
11	A	14	GLY	0	-0.052	-0.016	24.002	-0.402	-0.402	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.001	0.003	20.711	-0.337	-0.337	0.000	0.000	0.000	0.000
13	A	16	TYR	0	-0.068	-0.052	17.562	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.009	-0.003	14.594	0.155	0.155	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.034	-0.057	5.682	-0.818	-0.818	0.000	0.000	0.000	0.000
16	A	19	TYR	0	0.009	-0.013	10.147	-1.500	-1.500	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.818	0.885	1.730	-107.769	-110.805	13.482	-5.747	-4.698	0.077
18	A	21	LEU	0	-0.001	0.000	6.905	-1.828	-1.828	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.891	0.916	7.507	-25.041	-25.041	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.030	0.030	8.629	2.337	2.337	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.038	-0.027	9.920	-1.203	-1.203	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.824	-0.894	12.170	14.148	14.148	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.791	-0.870	13.937	21.525	21.525	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.827	0.910	16.246	-16.180	-16.180	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.022	-0.015	17.780	-0.971	-0.971	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.832	0.906	15.730	-16.411	-16.411	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.019	0.014	15.015	-1.299	-1.299	0.000	0.000	0.000	0.000
28	A	32	MET	0	-0.017	0.001	14.274	1.574	1.574	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.032	-0.021	12.644	-0.622	-0.622	0.000	0.000	0.000	0.000
30	A	34	MET	0	0.008	0.018	15.127	0.068	0.068	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.025	0.018	14.722	-0.176	-0.176	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.003	-0.015	16.926	-0.896	-0.896	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.004	0.027	20.091	0.343	0.343	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.042	0.019	21.845	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.025	0.008	17.887	0.299	0.299	0.000	0.000	0.000	0.000
36	A	40	MET	0	-0.017	-0.013	17.922	0.151	0.151	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.044	-0.060	12.338	-0.308	-0.308	0.000	0.000	0.000	0.000
38	A	42	HIS	0	-0.004	-0.021	7.342	3.922	3.922	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.725	-0.803	9.379	33.109	33.109	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.054	0.020	10.451	1.787	1.787	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.011	0.009	11.769	-1.503	-1.503	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.008	-0.004	5.809	1.552	1.552	0.000	0.000	0.000	0.000
43	A	47	SER	0	0.018	0.020	9.261	2.519	2.519	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.017	0.016	11.687	-0.928	-0.928	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.876	0.917	1.796	-118.249	-120.332	17.061	-8.048	-6.930	0.079
46	A	50	ASP	-1	-0.785	-0.855	9.680	28.395	28.395	0.000	0.000	0.000	0.000
47	A	51	MET	0	0.027	0.017	11.767	-1.806	-1.806	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.053	-0.020	8.613	-1.071	-1.071	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.792	0.878	10.544	-27.270	-27.270	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.937	-0.970	13.174	16.841	16.841	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.031	-0.013	14.772	-1.167	-1.167	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.039	-0.010	14.938	-0.795	-0.795	0.000	0.000	0.000	0.000
53	A	57	THR	0	-0.010	-0.027	11.652	2.244	2.244	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.001	0.003	10.171	-1.778	-1.778	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.050	-0.022	9.659	3.497	3.497	0.000	0.000	0.000	0.000
56	A	60	PHE	0	0.018	0.008	7.208	-1.148	-1.148	0.000	0.000	0.000	0.000
57	A	61	TYR	0	0.009	-0.007	9.998	1.011	1.011	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.734	-0.825	11.667	26.771	26.771	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.028	0.033	13.730	-0.144	-0.144	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.032	0.006	17.429	0.110	0.110	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.020	-0.030	20.002	-0.252	-0.252	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.095	-0.026	17.246	-0.458	-0.458	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.026	0.007	14.004	0.740	0.740	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.687	0.793	8.058	-34.151	-34.151	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.005	-0.014	13.793	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.826	-0.894	16.138	13.653	13.653	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.792	-0.898	19.661	13.682	13.682	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.034	0.005	22.611	-0.409	-0.409	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.802	-0.892	25.352	9.914	9.914	0.000	0.000	0.000	0.000
70	A	74	GLN	0	0.036	0.006	28.498	0.160	0.160	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.116	-0.070	30.087	0.012	0.012	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.913	0.949	27.709	-11.045	-11.045	0.000	0.000	0.000	0.000
73	A	77	PHE	0	-0.003	0.008	25.982	0.491	0.491	0.000	0.000	0.000	0.000
74	A	78	THR	0	0.028	0.000	27.767	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.056	0.018	26.473	0.412	0.412	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.884	-0.949	26.731	10.580	10.580	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.037	-0.014	23.903	-0.165	-0.165	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.037	0.009	23.157	0.388	0.388	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.025	-0.001	22.747	0.658	0.658	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.790	-0.873	24.350	11.422	11.422	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.835	-0.924	19.568	15.955	15.955	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.025	0.012	19.557	0.669	0.669	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.741	-0.823	20.298	13.694	13.694	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.005	0.003	22.290	0.064	0.064	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.036	-0.020	14.440	0.279	0.279	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.796	0.862	17.944	-13.092	-13.092	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.005	0.006	19.268	0.192	0.192	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.911	0.959	17.349	-16.719	-16.719	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.063	-0.028	13.414	0.346	0.346	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.001	-0.013	14.266	0.545	0.545	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.026	0.033	19.456	-0.618	-0.618	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.033	-0.029	22.982	0.057	0.057	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.873	-0.900	20.155	15.733	15.733	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.802	0.901	22.886	-11.267	-11.267	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.004	-0.003	18.817	0.320	0.320	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.005	0.017	19.529	-0.748	-0.748	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.003	0.001	18.937	0.884	0.884	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.001	0.008	17.207	-0.426	-0.426	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.036	0.006	18.536	0.630	0.630	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.005	0.016	18.312	-0.361	-0.361	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.070	0.030	20.347	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.002	-0.019	23.132	-0.552	-0.552	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.043	0.030	20.320	-0.269	-0.269	0.000	0.000	0.000	0.000
104	A	108	GLY	0	-0.009	-0.014	21.339	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.029	-0.008	23.663	-0.381	-0.381	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.008	-0.004	20.899	-0.467	-0.467	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.052	0.010	22.125	-0.223	-0.223	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.042	-0.018	23.911	-0.411	-0.411	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.009	-0.007	27.368	-0.432	-0.432	0.000	0.000	0.000	0.000
110	A	114	TYR	0	-0.022	-0.039	23.486	-0.193	-0.193	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.008	0.005	26.448	-0.281	-0.281	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.045	-0.023	27.923	-0.333	-0.333	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.796	0.899	29.793	-10.896	-10.896	0.000	0.000	0.000	0.000
114	A	118	TYR	0	-0.052	-0.061	26.727	-0.325	-0.325	0.000	0.000	0.000	0.000
115	A	119	GLN	0	0.066	0.038	27.481	0.476	0.476	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.892	-0.941	28.645	10.149	10.149	0.000	0.000	0.000	0.000
117	A	121	HIS	0	-0.031	-0.012	24.691	0.027	0.027	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.043	-0.025	22.597	0.661	0.661	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.860	0.940	23.365	-14.241	-14.241	0.000	0.000	0.000	0.000
120	A	124	GLY	0	0.022	-0.001	24.600	-0.388	-0.388	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.035	-0.008	23.738	0.529	0.529	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.027	0.008	20.126	-0.244	-0.244	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.009	0.005	22.316	0.462	0.462	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.000	-0.003	21.121	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.078	0.033	22.905	0.393	0.393	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.029	-0.012	25.386	0.127	0.127	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.023	-0.019	26.186	-0.447	-0.447	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.013	-0.013	29.318	0.223	0.223	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.039	-0.047	31.966	-0.217	-0.217	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.054	0.048	30.846	0.167	0.167	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.044	0.023	33.422	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.018	-0.009	35.708	-0.185	-0.185	0.000	0.000	0.000	0.000
133	A	137	THR	0	0.040	-0.005	30.299	0.036	0.036	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.017	0.013	33.691	0.027	0.027	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.841	0.911	35.416	-8.476	-8.476	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.792	-0.865	35.192	8.612	8.612	0.000	0.000	0.000	0.000
137	A	141	MET	0	0.003	0.009	29.025	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.005	-0.001	34.950	0.052	0.052	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.798	0.889	36.580	-8.950	-8.950	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.029	-0.004	32.681	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.003	0.002	34.884	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.806	-0.908	37.863	7.536	7.536	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.869	-0.909	38.201	8.449	8.449	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.053	-0.011	34.622	0.110	0.110	0.000	0.000	0.000	0.000
145	A	149	PRO	0	-0.001	0.006	37.653	-0.276	-0.276	0.000	0.000	0.000	0.000
146	A	150	ALA	0	0.011	-0.007	40.806	0.081	0.081	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.839	0.924	38.190	-8.548	-8.548	0.000	0.000	0.000	0.000
148	A	152	TYR	0	-0.030	-0.044	36.133	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.898	0.970	38.939	-7.487	-7.487	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.893	-0.974	40.592	7.359	7.359	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.031	-0.010	39.145	-0.099	-0.099	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.002	-0.002	35.070	0.005	0.005	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.860	0.910	38.928	-7.674	-7.674	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.897	0.979	42.124	-7.521	-7.521	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.075	-0.073	39.937	-0.178	-0.178	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.042	0.028	38.955	0.107	0.107	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.086	-0.058	39.775	0.003	0.003	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.065	-0.031	42.905	-0.115	-0.115	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.021	-0.002	39.246	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.032	-0.004	39.131	0.014	0.014	0.000	0.000	0.000	0.000
161	A	165	TYR	0	0.003	-0.019	33.948	0.069	0.069	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.867	-0.934	34.420	8.793	8.793	0.000	0.000	0.000	0.000
163	A	167	ASN	0	0.013	0.011	35.932	0.102	0.102	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.032	0.008	36.153	0.243	0.243	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.805	-0.884	36.106	7.991	7.991	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.018	0.002	33.783	0.208	0.208	0.000	0.000	0.000	0.000
167	A	171	GLN	0	0.060	0.018	30.227	0.191	0.191	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.828	-0.875	31.968	9.330	9.330	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.018	-0.004	33.122	0.191	0.191	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.002	0.020	29.129	0.181	0.181	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.032	0.016	27.555	0.761	0.761	0.000	0.000	0.000	0.000
172	A	176	TYR	0	0.018	0.010	28.855	0.311	0.311	0.000	0.000	0.000	0.000
173	A	177	PHE	0	0.023	-0.007	29.738	0.128	0.128	0.000	0.000	0.000	0.000
174	A	178	TYR	0	0.074	0.015	25.672	0.034	0.034	0.000	0.000	0.000	0.000
175	A	179	HIS	1	0.842	0.931	24.368	-12.591	-12.591	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.013	0.011	27.346	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	181	HIS	1	0.852	0.896	28.593	-10.706	-10.706	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.018	0.004	22.003	0.079	0.079	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.005	-0.010	18.799	0.667	0.667	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.877	0.951	23.407	-11.360	-11.360	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.052	-0.049	24.655	0.318	0.318	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.825	-0.910	21.164	15.683	15.683	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.977	-0.960	20.348	14.110	14.110	0.000	0.000	0.000	0.000
184	A	188	TRP	0	-0.115	-0.073	19.072	0.872	0.872	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.051	0.047	13.756	0.010	0.010	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.026	-0.013	11.915	-0.428	-0.428	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.874	-0.947	9.621	31.133	31.133	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.016	-0.001	12.193	-0.577	-0.577	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.014	-0.002	15.860	-0.956	-0.956	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.905	0.969	11.283	-27.489	-27.489	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.016	-0.022	13.758	-0.425	-0.425	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.022	-0.009	15.526	-1.006	-1.006	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.864	-0.909	17.109	17.301	17.301	0.000	0.000	0.000	0.000
194	A	198	TYR	0	-0.011	-0.017	12.477	0.300	0.300	0.000	0.000	0.000	0.000
195	A	199	ALA	0	-0.009	0.006	18.269	-0.652	-0.652	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.982	-0.977	21.263	12.078	12.078	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.806	0.893	19.211	-16.529	-16.529	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.741	0.885	17.740	-16.738	-16.738	0.000	0.000	0.000	0.000
199	A	203	ASN	0	-0.012	-0.016	22.571	-0.836	-0.836	0.000	0.000	0.000	0.000
200	A	204	VAL	0	0.035	0.019	22.634	-0.469	-0.469	0.000	0.000	0.000	0.000
201	A	205	TYR	0	0.014	-0.003	23.227	-0.394	-0.394	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.946	0.970	25.101	-11.306	-11.306	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.042	-0.018	28.097	-0.429	-0.429	0.000	0.000	0.000	0.000
204	A	208	MET	0	-0.013	-0.008	26.115	-0.208	-0.208	0.000	0.000	0.000	0.000
205	A	209	ASN	0	-0.008	-0.001	25.762	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.053	0.025	28.628	-0.526	-0.526	0.000	0.000	0.000	0.000
207	A	211	PRO	0	-0.042	-0.015	28.924	0.390	0.390	0.000	0.000	0.000	0.000
208	A	212	ASN	0	0.039	0.021	28.390	0.234	0.234	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.770	-0.863	25.958	12.623	12.623	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.009	0.004	28.999	-0.144	-0.144	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.099	-0.048	32.049	-0.536	-0.536	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.003	0.003	30.577	0.136	0.136	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.012	-0.023	33.161	-0.245	-0.245	0.000	0.000	0.000	0.000
214	A	218	GLY	0	0.064	0.045	31.744	-0.227	-0.227	0.000	0.000	0.000	0.000
215	A	219	THR	0	-0.051	-0.039	31.063	-0.251	-0.251	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.019	-0.004	28.850	-0.165	-0.165	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.865	0.931	32.169	-8.824	-8.824	0.000	0.000	0.000	0.000
218	A	222	ASP	-1	-0.898	-0.956	34.584	8.364	8.364	0.000	0.000	0.000	0.000
219	A	223	TRP	0	-0.063	-0.017	29.567	-0.114	-0.114	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.745	-0.858	34.160	9.031	9.031	0.000	0.000	0.000	0.000
221	A	225	ILE	0	-0.004	0.020	30.569	-0.235	-0.235	0.000	0.000	0.000	0.000
222	A	226	THR	0	0.027	-0.018	35.016	0.126	0.126	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.928	-0.944	36.461	8.299	8.299	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.857	0.904	35.178	-8.677	-8.677	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.036	0.021	31.737	0.049	0.049	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.004	-0.001	34.243	0.056	0.056	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.068	-0.027	35.485	-0.131	-0.131	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.033	-0.001	29.684	0.017	0.017	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.831	0.907	33.119	-8.961	-8.961	0.000	0.000	0.000	0.000
230	A	234	ILE	0	0.021	0.025	27.169	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	235	PRO	0	0.036	0.025	28.213	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.028	-0.026	27.498	0.513	0.513	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.016	0.030	23.546	-0.345	-0.345	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.013	-0.013	25.851	0.410	0.410	0.000	0.000	0.000	0.000
235	A	239	THR	0	0.014	0.016	23.894	0.053	0.053	0.000	0.000	0.000	0.000
236	A	240	VAL	0	-0.001	0.000	26.116	0.114	0.114	0.000	0.000	0.000	0.000
237	A	241	GLY	0	0.048	0.036	27.371	-0.124	-0.124	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.852	-0.926	28.180	9.643	9.643	0.000	0.000	0.000	0.000
239	A	243	TYR	0	-0.100	-0.060	29.966	-0.375	-0.375	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.744	-0.858	26.533	12.890	12.890	0.000	0.000	0.000	0.000
241	A	245	GLH	0	-0.053	-0.049	26.331	-0.450	-0.450	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.053	-0.020	27.329	-0.458	-0.458	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.010	-0.032	29.682	0.086	0.086	0.000	0.000	0.000	0.000
244	A	248	PRO	0	0.096	0.041	31.948	0.013	0.013	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.046	-0.021	32.877	-0.203	-0.203	0.000	0.000	0.000	0.000
246	A	250	VAL	0	-0.002	-0.002	31.740	-0.216	-0.216	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.053	0.023	30.166	0.012	0.012	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.796	0.881	31.777	-8.529	-8.529	0.000	0.000	0.000	0.000
249	A	253	VAL	0	-0.015	-0.002	35.193	-0.192	-0.192	0.000	0.000	0.000	0.000
250	A	254	ILE	0	-0.011	-0.009	29.244	-0.123	-0.123	0.000	0.000	0.000	0.000
251	A	255	HIS	0	-0.063	-0.044	33.030	-0.198	-0.198	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.840	-0.896	34.041	8.196	8.196	0.000	0.000	0.000	0.000
253	A	257	LYS	1	0.855	0.946	35.777	-8.595	-8.595	0.000	0.000	0.000	0.000
254	A	258	ILE	0	0.028	0.033	30.783	-0.120	-0.120	0.000	0.000	0.000	0.000
255	A	259	ALA	0	-0.004	-0.006	34.829	0.009	0.009	0.000	0.000	0.000	0.000
256	A	260	GLY	0	-0.004	-0.009	34.857	0.173	0.173	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.027	0.010	31.370	0.259	0.259	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.863	-0.924	29.678	11.057	11.057	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.019	-0.013	29.998	0.381	0.381	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.036	-0.028	27.983	-0.222	-0.222	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.018	-0.022	28.866	0.287	0.287	0.000	0.000	0.000	0.000
262	A	266	PHE	0	-0.017	-0.006	24.057	-0.357	-0.357	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.936	0.951	28.607	-9.929	-9.929	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.919	-0.952	29.063	10.842	10.842	0.000	0.000	0.000	0.000
265	A	269	CYS	0	-0.056	-0.005	25.144	0.443	0.443	0.000	0.000	0.000	0.000
266	A	270	SER	0	-0.134	-0.125	25.153	-0.619	-0.619	0.000	0.000	0.000	0.000
267	A	271	HIS	0	-0.040	-0.026	22.374	0.455	0.455	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.021	-0.013	18.177	0.518	0.518	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.073	0.026	20.290	0.721	0.721	0.000	0.000	0.000	0.000
270	A	274	MET	0	-0.058	-0.005	15.761	-0.224	-0.224	0.000	0.000	0.000	0.000
271	A	275	TRP	0	-0.092	-0.088	11.148	1.441	1.441	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.704	-0.807	17.865	13.795	13.795	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.833	-0.933	20.813	13.890	13.890	0.000	0.000	0.000	0.000
274	A	278	ARG	1	0.862	0.942	10.288	-26.888	-26.888	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.915	-0.971	17.437	19.006	19.006	0.000	0.000	0.000	0.000
276	A	280	GLY	0	0.038	0.023	19.498	-0.068	-0.068	0.000	0.000	0.000	0.000
277	A	281	TYR	0	-0.013	-0.034	17.467	0.217	0.217	0.000	0.000	0.000	0.000
278	A	282	ASN	0	0.032	-0.007	14.349	-0.128	-0.128	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.947	0.996	18.332	-14.408	-14.408	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.003	0.011	21.050	-0.533	-0.533	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.001	-0.003	18.349	-0.410	-0.410	0.000	0.000	0.000	0.000
282	A	286	SER	0	0.000	-0.030	18.242	-0.498	-0.498	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.867	-0.907	20.118	11.962	11.962	0.000	0.000	0.000	0.000
284	A	288	PHE	0	0.041	0.020	23.508	-0.473	-0.473	0.000	0.000	0.000	0.000
285	A	289	ILE	0	-0.023	-0.011	19.420	-0.352	-0.352	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.022	-0.032	20.240	-0.489	-0.489	0.000	0.000	0.000	0.000
287	A	291	LYS	1	0.787	0.892	23.574	-12.213	-12.213	0.000	0.000	0.000	0.000
288	A	292	HIS	0	-0.067	-0.032	25.873	-0.992	-0.992	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.041	0.001	22.043	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)