FMO DATABASE

FMODB ID: NNL1Q

Calculation Name: 2G5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G5X

Chain ID: A

ChEMBL ID:

UniProt ID: P85101

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3003970.028151
FMO2-HF: Nuclear repulsion	2912789.260095
FMO2-HF: Total energy	-91180.768056
FMO2-MP2: Total energy	-91448.861972

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:1:ARG)

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

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.
-45.395	-43.955	41.311	-19.083	-23.662	-0.188

Interaction energy analysis for fragmet #1(A:1:ARG)

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 : 0.894

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	3	SER	0	-0.017	-0.022	2.778	-9.180	-6.434	0.360	-1.363	-1.743	-0.007
4	A	4	TRP	0	0.057	0.029	5.213	3.499	3.556	-0.001	-0.005	-0.050	0.000
5	A	5	THR	0	-0.020	-0.007	8.853	-0.515	-0.515	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.013	-0.002	11.604	1.060	1.060	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.819	-0.914	13.766	-14.869	-14.869	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.019	-0.018	16.520	-0.295	-0.295	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.804	-0.878	16.488	-15.570	-15.570	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.079	0.008	16.298	-1.045	-1.045	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.042	0.040	16.945	-0.418	-0.418	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.833	0.906	12.902	16.628	16.628	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.033	-0.028	12.243	-1.196	-1.196	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.037	-0.012	12.707	-0.814	-0.814	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.030	-0.025	11.317	-0.307	-0.307	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.064	-0.025	5.835	-1.482	-1.482	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.011	0.005	8.732	-1.878	-1.878	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.834	-0.902	10.863	-17.569	-17.569	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.034	-0.020	5.456	-1.238	-1.238	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.043	-0.023	6.437	-1.792	-1.792	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.716	0.815	7.719	17.616	17.616	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.775	-0.883	8.764	-16.763	-16.763	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.897	-0.950	3.920	-33.635	-33.136	0.003	-0.159	-0.342	-0.001
24	A	24	PHE	0	-0.052	-0.041	7.313	0.059	0.059	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.014	0.017	10.406	1.294	1.294	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.839	0.937	5.326	30.709	30.709	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.012	-0.003	11.967	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.033	-0.012	14.957	0.555	0.555	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.009	0.005	16.941	-0.465	-0.465	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.827	0.923	14.329	15.658	15.658	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.044	0.019	19.327	0.562	0.562	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.024	-0.012	21.830	-0.367	-0.367	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.020	-0.015	18.982	-0.286	-0.286	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.020	0.031	18.171	-0.559	-0.559	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.008	0.013	13.819	0.399	0.399	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.036	0.011	15.914	0.356	0.356	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.002	0.012	14.208	-0.247	-0.247	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.817	0.879	14.289	17.312	17.312	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.959	0.974	17.293	11.349	11.349	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.003	0.006	19.233	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.005	-0.006	13.175	0.046	0.046	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.042	0.025	14.426	-0.984	-0.984	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.838	-0.905	15.665	-18.177	-18.177	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.849	0.921	11.525	16.969	16.969	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.020	-0.003	8.421	0.948	0.948	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.000	0.014	4.788	-1.167	-1.050	-0.001	-0.005	-0.110	0.000
47	A	47	LEU	0	-0.052	-0.015	2.319	-1.763	-0.056	3.412	-1.150	-3.969	0.006
48	A	48	VAL	0	0.013	-0.002	2.637	-5.906	-3.998	1.754	-1.240	-2.422	-0.016
49	A	49	ASN	0	0.005	0.013	2.225	-18.254	-15.753	4.196	-2.319	-4.377	-0.033
50	A	50	LEU	0	0.041	0.034	4.576	4.582	4.633	-0.001	-0.019	-0.030	0.000
51	A	51	VAL	0	-0.023	-0.022	7.654	-1.362	-1.362	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.030	0.029	10.132	1.803	1.803	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.007	-0.016	13.859	-0.485	-0.485	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.002	-0.011	15.934	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.035	0.012	15.610	-0.471	-0.471	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.901	0.963	11.244	22.379	22.379	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.036	0.032	11.163	-2.602	-2.602	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.026	-0.021	5.543	-0.456	-0.456	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.042	-0.010	7.666	0.510	0.510	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.051	-0.030	2.509	-2.522	-1.079	1.503	-0.942	-2.005	-0.002
61	A	61	LEU	0	0.037	0.011	4.816	3.803	3.867	-0.001	-0.007	-0.055	0.000
62	A	62	ALA	0	0.025	0.011	5.267	-6.001	-6.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.010	0.000	7.633	3.661	3.661	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.813	0.872	9.377	16.537	16.537	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.011	-0.007	10.033	0.563	0.563	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.015	-0.032	11.804	0.508	0.508	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.840	-0.914	14.673	-16.628	-16.628	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.044	0.041	12.250	0.530	0.530	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.058	-0.031	13.279	0.096	0.096	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.023	-0.001	10.532	-1.171	-1.171	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.006	-0.011	11.373	1.352	1.352	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.011	-0.005	11.583	1.313	1.313	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.052	-0.025	8.685	-1.511	-1.511	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.021	0.006	2.806	6.909	7.528	0.024	-0.293	-0.350	0.000
75	A	75	ASP	-1	-0.726	-0.849	7.417	-25.381	-25.381	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.853	0.915	8.517	27.079	27.079	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.804	-0.894	11.519	-15.829	-15.829	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.005	-0.017	14.910	0.351	0.351	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.921	0.979	17.987	13.334	13.334	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.036	-0.048	16.595	0.112	0.112	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.014	0.014	14.273	-0.881	-0.881	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.917	0.969	12.385	18.558	18.558	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.037	-0.018	5.678	0.194	0.194	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.784	0.875	9.348	20.779	20.779	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.017	0.008	9.564	-1.818	-1.818	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.003	-0.016	10.427	3.825	3.825	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.014	0.003	11.842	-1.437	-1.437	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.015	0.006	14.744	0.970	0.970	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.017	-0.031	17.683	0.184	0.184	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.779	-0.846	20.115	-14.809	-14.809	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.726	-0.849	16.400	-17.668	-17.668	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.058	-0.031	16.969	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.943	0.968	18.692	12.286	12.286	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.025	19.349	0.368	0.368	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.033	-0.015	13.692	-0.489	-0.489	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.035	-0.023	14.916	-0.965	-0.965	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.023	0.005	15.630	-0.696	-0.696	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.902	0.964	13.038	21.126	21.126	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.058	0.031	10.357	-1.488	-1.488	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.822	0.908	6.961	31.129	31.129	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.074	-0.053	8.418	-1.813	-1.813	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.035	-0.005	8.458	-0.256	-0.256	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	-0.006	5.666	-5.413	-5.413	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.041	0.015	3.087	-0.844	-0.310	0.060	-0.138	-0.456	0.000
105	A	105	ASP	-1	-0.746	-0.827	1.710	-124.748	-135.648	30.004	-11.405	-7.699	-0.135
106	A	106	ALA	0	-0.040	-0.004	4.518	6.531	6.625	-0.001	-0.038	-0.054	0.000
107	A	107	GLU	-1	-0.808	-0.883	7.753	-23.177	-23.177	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.028	-0.007	11.003	2.115	2.115	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.007	0.004	11.919	-2.095	-2.095	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.023	0.024	14.175	1.253	1.253	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.015	-0.008	16.014	0.200	0.200	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.005	0.003	17.533	-0.884	-0.884	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.000	0.009	14.309	0.512	0.512	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.024	-0.006	18.762	0.542	0.542	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.038	-0.030	19.460	0.450	0.450	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.024	0.012	20.620	-0.584	-0.584	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.001	-0.041	17.652	-0.091	-0.091	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.024	0.028	18.978	0.085	0.085	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.052	-0.023	19.755	0.171	0.171	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.007	0.009	22.578	0.215	0.215	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.770	-0.869	23.664	-12.163	-12.163	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.021	0.015	18.184	0.073	0.073	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.019	-0.004	22.364	0.237	0.237	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.023	-0.006	25.204	0.402	0.402	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.775	0.884	23.804	12.413	12.413	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.030	-0.017	22.957	0.090	0.090	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.032	-0.015	24.783	0.161	0.161	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.062	-0.031	25.124	0.298	0.298	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.002	-0.016	26.212	-0.329	-0.329	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.838	0.880	22.932	12.296	12.296	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.857	-0.904	25.212	-10.735	-10.735	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.857	0.918	27.994	10.383	10.383	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.004	0.022	20.805	0.047	0.047	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.037	-0.023	24.550	-0.134	-0.134	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.013	0.013	19.536	-0.619	-0.619	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.075	0.020	19.804	0.672	0.672	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.007	0.007	17.064	-0.700	-0.700	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.064	0.028	18.449	-0.512	-0.512	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.034	-0.008	20.647	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.008	0.009	12.983	-0.101	-0.101	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.000	-0.018	16.433	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.014	-0.009	17.569	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.028	-0.023	17.634	0.063	0.063	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.016	0.011	10.155	0.106	0.106	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.004	-0.013	15.308	-0.320	-0.320	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.054	-0.012	17.752	0.536	0.536	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.033	-0.009	14.639	0.646	0.646	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.003	-0.019	10.484	-0.567	-0.567	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.036	0.026	14.172	1.059	1.059	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.835	0.926	15.564	16.326	16.326	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.030	0.014	18.336	-0.555	-0.555	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.027	-0.007	14.146	0.537	0.537	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.049	0.022	20.037	0.514	0.514	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.056	0.009	21.419	-0.521	-0.521	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.958	0.987	22.125	10.581	10.581	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.045	-0.028	20.194	0.259	0.259	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.029	0.010	16.463	-0.623	-0.623	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.048	0.028	17.504	-0.763	-0.763	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.948	0.975	19.392	12.591	12.591	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.016	0.013	11.132	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.016	0.016	14.607	-0.922	-0.922	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.002	-0.002	15.672	-0.342	-0.342	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.013	0.002	16.744	0.084	0.084	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.010	-0.010	11.996	-0.729	-0.729	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.027	-0.018	13.436	-0.712	-0.712	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.035	-0.032	15.307	0.245	0.245	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.006	0.005	15.141	0.318	0.318	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.008	0.014	9.068	-0.706	-0.706	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.013	0.017	12.438	-0.136	-0.136	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.771	-0.863	13.642	-14.752	-14.752	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.017	0.011	14.647	0.574	0.574	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.008	0.017	12.068	0.338	0.338	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.812	0.896	14.170	16.989	16.989	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.007	0.004	17.331	0.696	0.696	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.869	0.927	18.429	13.743	13.743	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.051	0.030	20.345	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.009	-0.010	18.997	0.241	0.241	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.724	-0.823	16.696	-15.924	-15.924	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.816	-0.908	18.581	-12.937	-12.937	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.004	0.012	21.904	0.406	0.406	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.008	-0.008	17.331	0.257	0.257	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.043	-0.026	18.365	0.044	0.044	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.060	-0.046	21.018	0.493	0.493	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.856	0.931	23.768	11.384	11.384	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.013	-0.001	21.523	0.174	0.174	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.039	0.005	16.768	-0.748	-0.748	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.001	-0.017	21.158	-0.100	-0.100	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.005	0.012	23.871	0.468	0.468	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.027	-0.013	23.595	-0.615	-0.615	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.040	-0.016	21.416	0.536	0.536	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.808	-0.908	25.011	-10.797	-10.797	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.035	0.023	23.998	0.255	0.255	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.056	0.021	25.937	0.277	0.277	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.021	-0.001	28.356	-0.280	-0.280	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.774	0.853	29.929	9.086	9.086	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.030	0.021	23.831	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.013	0.001	25.278	-0.382	-0.382	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.020	-0.013	26.339	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.002	0.006	24.919	0.052	0.052	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.760	-0.863	21.371	-13.269	-13.269	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.027	-0.007	23.543	-0.610	-0.610	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.043	-0.030	25.882	0.404	0.404	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.001	0.005	17.238	0.117	0.117	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.013	-0.028	23.637	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.846	0.906	24.751	10.114	10.114	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.055	0.037	25.326	0.337	0.337	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.074	0.030	22.303	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.855	-0.902	24.332	-10.195	-10.195	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.017	-0.010	27.291	0.557	0.557	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.053	0.008	24.452	0.246	0.246	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.102	-0.053	22.169	0.349	0.349	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.808	0.906	26.739	9.294	9.294	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.001	-0.011	29.402	0.284	0.284	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.917	0.963	28.385	8.495	8.495	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.017	0.001	28.107	0.144	0.144	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.015	0.022	32.297	0.233	0.233	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.016	-0.014	33.181	-0.265	-0.265	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.010	-0.010	34.850	0.192	0.192	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.063	-0.013	31.960	0.216	0.216	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.011	-0.008	29.891	-0.099	-0.099	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.043	-0.007	31.431	0.124	0.124	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.736	-0.869	29.342	-9.581	-9.581	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.846	-0.911	27.783	-9.603	-9.603	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.767	-0.849	26.421	-10.008	-10.008	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.050	-0.016	25.750	-0.471	-0.471	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.856	0.940	23.705	10.217	10.217	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.023	-0.009	20.327	-0.399	-0.399	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.003	-0.003	17.195	0.261	0.261	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.044	-0.024	12.941	-0.813	-0.813	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.002	0.016	16.446	0.429	0.429	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.001	0.006	17.689	-0.853	-0.853	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.025	0.001	19.096	0.769	0.769	0.000	0.000	0.000	0.000
233	A	234	ASN	0	0.006	0.006	21.244	-0.015	-0.015	0.000	0.000	0.000	0.000

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