FMO DATABASE

FMODB ID: 72NJK

Calculation Name: 1V6Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V6Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKI6

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2405856.347655
FMO2-HF: Nuclear repulsion	2321741.243252
FMO2-HF: Total energy	-84115.104403
FMO2-MP2: Total energy	-84366.81788

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:2:ARG)

Summations of interaction energy for fragment #1(A:2: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.
-48.935	-51.412	28.477	-10.595	-15.405	-0.108

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.928

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	4	HIS	0	0.053	0.023	3.846	-0.891	0.352	-0.011	-0.433	-0.800	0.002
4	A	5	ARG	1	0.903	0.950	6.062	22.278	22.278	0.000	0.000	0.000	0.000
5	A	6	ALA	0	-0.047	-0.025	7.660	0.394	0.394	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.041	0.028	9.590	1.213	1.213	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.007	-0.008	12.168	-0.658	-0.658	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.002	-0.005	14.159	0.455	0.455	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.037	0.017	17.994	0.139	0.139	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.072	-0.032	14.431	0.179	0.179	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.011	-0.013	16.199	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.046	0.033	13.639	0.591	0.591	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.053	-0.014	12.948	-1.102	-1.102	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.039	-0.015	7.443	0.526	0.526	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.027	0.018	11.996	1.006	1.006	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.066	0.020	12.285	-1.761	-1.761	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.922	0.973	12.506	17.253	17.253	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.821	-0.934	9.347	-23.692	-23.692	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.036	-0.005	7.833	-3.985	-3.985	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.969	0.991	7.830	16.958	16.958	0.000	0.000	0.000	0.000
21	A	22	HIS	0	0.033	0.026	6.419	0.268	0.268	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.028	0.015	2.014	-5.272	-6.814	4.116	-0.674	-1.900	-0.002
23	A	24	VAL	0	0.010	-0.002	3.699	-9.473	-9.073	0.004	-0.188	-0.215	-0.001
24	A	25	GLU	-1	-0.958	-1.001	6.314	-23.172	-23.172	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.048	-0.009	7.191	0.765	0.765	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.073	-0.037	2.521	-4.469	-2.601	0.680	-0.746	-1.802	-0.008
27	A	28	ARG	1	0.892	0.962	3.604	24.186	25.092	0.030	-0.362	-0.574	-0.002
28	A	29	ALA	0	-0.022	-0.015	2.031	-5.003	-6.367	5.280	-1.473	-2.443	-0.004
29	A	30	ARG	1	0.887	0.936	2.922	56.017	54.874	0.248	1.627	-0.733	-0.002
30	A	31	VAL	0	0.033	0.006	4.480	-4.493	-4.414	-0.001	-0.012	-0.065	0.000
31	A	32	GLY	0	0.010	0.013	6.980	0.094	0.094	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.790	-0.877	1.848	-93.203	-96.786	18.133	-8.223	-6.327	-0.091
33	A	34	ARG	1	0.865	0.927	3.928	34.621	34.883	-0.001	-0.056	-0.206	0.000
34	A	35	PHE	0	-0.064	-0.029	4.456	-8.013	-7.721	0.000	-0.042	-0.250	0.000
35	A	36	THR	0	0.001	0.011	6.490	5.109	5.109	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.015	0.020	9.380	-1.592	-1.592	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.033	-0.014	11.432	1.463	1.463	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.797	-0.895	14.880	-16.197	-16.197	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.022	0.025	17.829	0.723	0.723	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.946	-0.956	20.586	-11.640	-11.640	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.849	0.919	19.413	15.619	15.619	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.839	-0.934	14.805	-20.346	-20.346	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.020	0.024	14.246	0.941	0.941	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.047	0.004	9.019	-2.217	-2.217	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.024	-0.001	9.130	1.983	1.983	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.847	-0.938	7.491	-30.432	-30.432	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.040	-0.020	4.073	3.437	3.542	-0.001	-0.013	-0.090	0.000
48	A	49	VAL	0	-0.019	-0.010	7.373	0.955	0.955	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.831	-0.918	10.033	-20.519	-20.519	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.013	-0.008	6.167	-1.705	-1.705	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.029	0.017	9.328	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.072	-0.023	12.163	0.232	0.232	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.004	-0.039	12.667	1.415	1.415	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.015	0.011	5.407	0.027	0.027	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.956	0.970	9.986	19.423	19.423	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.016	-0.029	8.784	-2.359	-2.359	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.946	0.987	10.692	23.962	23.962	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.021	-0.004	12.164	-1.973	-1.973	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.096	-0.050	10.586	1.059	1.059	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.881	-0.958	14.496	-17.858	-17.858	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.847	-0.931	16.001	-17.411	-17.411	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.875	0.933	10.839	21.784	21.784	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.941	0.965	18.264	12.894	12.894	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.027	0.025	18.600	-0.372	-0.372	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.923	-0.957	15.726	-16.160	-16.160	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.811	0.891	19.703	13.252	13.252	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.814	-0.890	22.807	-10.487	-10.487	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.027	0.016	22.398	-0.415	-0.415	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.009	0.003	22.078	-0.365	-0.365	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.034	0.001	22.947	0.103	0.103	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.907	-0.946	26.062	-9.215	-9.215	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.022	0.024	28.626	0.034	0.034	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.011	-0.008	31.384	0.126	0.126	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.019	0.006	35.179	0.065	0.065	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.005	-0.007	37.480	0.223	0.223	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.012	-0.002	40.954	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.014	0.019	43.037	0.112	0.112	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.043	-0.018	46.600	-0.076	-0.076	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.048	0.023	45.184	0.078	0.078	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.957	0.968	49.374	5.610	5.610	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.019	-0.018	50.503	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.875	-0.948	47.807	-6.385	-6.385	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.921	0.980	46.335	6.188	6.188	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.003	-0.007	44.317	-0.141	-0.141	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.005	0.005	42.965	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.904	-0.956	41.734	-7.246	-7.246	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.013	-0.004	39.675	-0.213	-0.213	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.000	-0.002	38.445	-0.210	-0.210	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.867	0.939	37.273	7.883	7.883	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.047	0.020	35.516	-0.252	-0.252	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.002	-0.016	33.907	-0.282	-0.282	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.081	-0.050	32.959	-0.212	-0.212	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.922	-0.951	31.001	-9.688	-9.688	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.062	-0.023	29.489	-0.362	-0.362	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.048	0.028	28.329	-0.161	-0.161	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.009	0.006	29.194	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.020	-0.001	29.306	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.865	0.934	32.352	8.315	8.315	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.004	0.001	35.977	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.037	-0.037	39.010	0.089	0.089	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.020	-0.009	42.044	0.038	0.038	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.008	0.001	44.293	0.082	0.082	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.000	0.011	47.359	0.033	0.033	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.010	-0.023	48.394	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.883	0.908	51.602	5.469	5.469	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.000	-0.012	52.953	0.136	0.136	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.027	0.010	51.082	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.005	-0.003	52.690	0.099	0.099	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.043	-0.009	52.003	0.107	0.107	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.910	0.951	53.688	5.502	5.502	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.912	-0.950	53.580	-5.414	-5.414	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.039	-0.018	46.721	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.042	0.033	52.334	0.029	0.029	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.741	-0.883	50.288	-6.344	-6.344	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.003	-0.007	50.588	-0.123	-0.123	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.917	0.966	48.757	6.139	6.139	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.067	0.032	45.391	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.858	0.916	45.776	6.050	6.050	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.947	0.990	44.929	6.861	6.861	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.021	-0.007	43.345	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.924	0.963	41.425	6.781	6.781	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.011	0.002	40.789	-0.183	-0.183	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.062	-0.030	39.891	-0.144	-0.144	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.060	0.035	37.401	-0.195	-0.195	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.004	-0.002	36.246	-0.257	-0.257	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.905	-0.952	36.095	-8.172	-8.172	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.032	0.006	35.493	-0.214	-0.214	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.033	0.018	32.324	-0.289	-0.289	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.916	0.960	31.231	8.295	8.295	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.048	-0.025	31.495	-0.272	-0.272	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.016	0.008	29.610	-0.268	-0.268	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.012	0.008	27.157	-0.432	-0.432	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.712	0.832	26.833	9.913	9.913	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.030	-0.013	26.605	0.232	0.232	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.009	-0.005	27.533	0.382	0.382	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.014	-0.008	30.177	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.018	-0.006	33.118	0.122	0.122	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.856	-0.910	34.902	-7.735	-7.735	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.014	-0.004	37.761	0.030	0.030	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.006	-0.002	40.446	0.127	0.127	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.012	-0.002	43.503	0.029	0.029	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.007	0.006	46.496	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.018	0.026	44.918	0.102	0.102	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.024	-0.025	48.847	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.104	0.058	46.451	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.967	0.975	47.617	5.659	5.659	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.064	-0.031	47.715	0.011	0.011	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.016	0.028	42.255	-0.090	-0.090	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.008	0.002	40.425	0.127	0.127	0.000	0.000	0.000	0.000
150	A	151	GLN	0	0.016	0.001	40.932	-0.162	-0.162	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.036	-0.018	36.598	-0.109	-0.109	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.015	-0.006	32.908	0.037	0.037	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.033	0.001	28.877	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.032	0.025	33.985	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.010	0.013	32.177	0.041	0.041	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.025	0.010	36.742	0.026	0.026	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.022	0.004	39.790	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.041	0.005	40.787	0.130	0.130	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.005	-0.006	43.473	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.007	-0.002	45.404	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.011	0.014	40.850	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.029	-0.027	40.688	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.033	0.035	35.969	-0.143	-0.143	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.894	0.927	33.229	8.493	8.493	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.093	0.038	30.116	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	167	ARG	1	1.004	0.997	27.838	9.722	9.722	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.944	-0.962	28.462	-8.811	-8.811	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.032	-0.023	31.016	0.125	0.125	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.049	-0.016	26.416	0.068	0.068	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.838	-0.907	26.000	-10.508	-10.508	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.047	-0.045	22.277	0.158	0.158	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.907	-0.956	21.763	-11.985	-11.985	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.896	0.966	24.235	9.255	9.255	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.012	-0.006	27.839	-0.084	-0.084	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.003	-0.009	29.398	0.144	0.144	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.013	0.014	31.613	0.082	0.082	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.011	-0.005	32.808	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.018	0.011	36.771	0.124	0.124	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.016	-0.017	39.641	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.025	0.015	42.363	0.085	0.085	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.042	-0.027	45.976	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.823	-0.930	48.454	-6.202	-6.202	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.041	-0.017	50.157	0.014	0.014	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.014	-0.002	48.532	0.041	0.041	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.019	-0.018	43.611	0.091	0.091	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.008	-0.002	49.114	0.023	0.023	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.897	-0.950	50.679	-5.664	-5.664	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.779	-0.895	50.821	-5.678	-5.678	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.841	-0.923	49.176	-6.027	-6.027	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.004	0.004	45.405	-0.129	-0.129	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.063	0.041	46.228	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.060	-0.022	46.855	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.018	-0.024	42.987	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.871	-0.941	42.765	-6.774	-6.774	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.054	-0.018	43.250	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.730	0.869	42.620	6.376	6.376	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.093	0.052	39.626	-0.125	-0.125	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.112	-0.058	38.344	-0.230	-0.230	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.030	0.012	36.605	0.163	0.163	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.018	-0.001	38.473	-0.144	-0.144	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.011	0.002	35.204	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.014	-0.009	38.110	0.121	0.121	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.015	-0.004	36.656	-0.218	-0.218	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.062	-0.025	39.259	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.955	0.955	41.049	7.356	7.356	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.954	0.984	40.521	7.556	7.556	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.068	0.041	44.846	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.016	-0.006	40.728	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.947	0.987	44.164	7.101	7.101	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.078	0.037	43.813	-0.149	-0.149	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.831	-0.944	42.305	-6.998	-6.998	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.048	-0.031	39.904	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.004	0.012	39.025	-0.206	-0.206	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.024	0.011	38.261	-0.176	-0.176	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.009	0.019	34.575	-0.190	-0.190	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.005	-0.012	34.295	-0.288	-0.288	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.010	-0.002	33.639	-0.240	-0.240	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.033	0.015	32.163	-0.175	-0.175	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.006	0.015	30.050	-0.338	-0.338	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.078	-0.042	28.754	-0.355	-0.355	0.000	0.000	0.000	0.000
221	A	222	CYS	0	-0.012	0.013	28.255	-0.105	-0.105	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.004	-0.010	25.799	-0.294	-0.294	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.029	0.011	24.731	-0.417	-0.417	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.057	-0.033	24.422	-0.470	-0.470	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.981	-0.990	22.912	-11.938	-11.938	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.060	-0.020	20.217	-0.539	-0.539	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.871	0.953	19.784	11.150	11.150	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)