FMO DATABASE

FMODB ID: 2JRKR

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	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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2407457.818169
FMO2-HF: Nuclear repulsion	2323342.009381
FMO2-HF: Total energy	-84115.808788
FMO2-MP2: Total energy	-84367.456599

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.
-68.527	-77.389	38.499	-10.716	-18.923	-0.169

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 : 0.803 / q_NPA : 0.886

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	0.043	0.012	3.846	-0.209	0.913	-0.011	-0.410	-0.702	0.002
4	A	5	ARG	1	0.832	0.886	6.417	21.351	21.351	0.000	0.000	0.000	0.000
5	A	6	ALA	0	-0.038	-0.025	8.585	0.458	0.458	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.034	0.019	10.634	1.053	1.053	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.022	-0.041	13.176	-0.474	-0.474	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.011	-0.002	15.141	0.453	0.453	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.041	0.023	18.979	0.153	0.153	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.087	-0.032	15.355	0.111	0.111	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.005	-0.004	17.259	-0.183	-0.183	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.038	0.020	14.490	0.512	0.512	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.067	-0.028	13.837	-1.031	-1.031	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.019	0.007	8.392	0.371	0.371	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.030	0.016	12.814	0.862	0.862	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.055	0.011	12.742	-1.691	-1.691	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.840	0.919	12.732	17.684	17.684	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.770	-0.895	10.173	-22.529	-22.529	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.024	0.003	8.355	-3.645	-3.645	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.964	0.994	7.818	16.869	16.869	0.000	0.000	0.000	0.000
21	A	22	HIS	0	0.021	0.022	7.368	-0.186	-0.186	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.022	0.014	2.738	-5.772	-4.854	0.345	-0.359	-0.904	0.002
23	A	24	VAL	0	0.010	-0.003	3.525	-12.929	-12.312	0.015	-0.316	-0.317	-0.002
24	A	25	GLU	-1	-0.944	-0.990	5.797	-24.851	-24.851	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.044	-0.013	6.835	0.460	0.460	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.035	-0.013	2.356	-3.666	-1.586	1.425	-1.376	-2.128	-0.001
27	A	28	ARG	1	0.906	0.976	1.881	4.693	4.913	8.451	-4.724	-3.947	-0.062
28	A	29	ALA	0	0.014	-0.014	1.831	-7.470	-9.472	11.222	-5.103	-4.118	-0.018
29	A	30	ARG	1	0.874	0.934	2.317	68.456	59.236	1.042	8.829	-0.651	-0.004
30	A	31	VAL	0	0.034	0.004	4.825	-3.439	-3.394	-0.001	-0.001	-0.042	0.000
31	A	32	GLY	0	0.010	0.012	7.398	0.121	0.121	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.788	-0.870	1.755	-100.748	-103.892	16.014	-7.161	-5.709	-0.086
33	A	34	ARG	1	0.822	0.891	4.203	33.556	33.711	-0.001	-0.016	-0.138	0.000
34	A	35	PHE	0	-0.048	-0.021	4.038	-8.451	-8.174	-0.001	-0.076	-0.201	0.000
35	A	36	THR	0	-0.002	0.008	6.027	4.705	4.705	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.012	0.022	9.580	-1.254	-1.254	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.043	-0.013	12.170	1.315	1.315	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.804	-0.899	15.629	-15.859	-15.859	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.014	0.020	18.846	0.683	0.683	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.922	-0.951	21.445	-11.484	-11.484	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.776	0.851	19.625	15.447	15.447	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.803	-0.884	14.639	-20.105	-20.105	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.015	0.020	14.330	0.920	0.920	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.038	0.008	8.856	-2.032	-2.032	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.030	0.002	9.456	1.910	1.910	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.759	-0.857	7.632	-28.490	-28.490	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.021	-0.013	4.431	3.599	3.669	-0.001	-0.003	-0.066	0.000
48	A	49	VAL	0	-0.032	-0.019	7.501	0.836	0.836	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.818	-0.921	10.484	-20.497	-20.497	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.024	-0.005	6.273	-1.587	-1.587	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.017	0.029	9.557	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.060	-0.018	12.228	0.146	0.146	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.007	-0.039	13.004	1.387	1.387	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.004	0.003	6.086	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.955	0.972	10.579	19.189	19.189	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.008	0.020	9.504	-2.194	-2.194	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.868	0.922	11.251	23.642	23.642	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.019	-0.006	12.264	-1.841	-1.841	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.078	-0.035	10.407	0.917	0.917	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.822	-0.894	14.313	-17.970	-17.970	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.798	-0.875	15.600	-16.697	-16.697	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.817	0.871	11.087	20.768	20.768	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.945	0.966	18.168	12.606	12.606	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.030	0.025	18.597	-0.396	-0.396	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.939	-0.958	15.453	-15.773	-15.773	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.812	0.891	19.703	12.868	12.868	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.824	-0.885	22.819	-10.356	-10.356	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.030	0.020	22.360	-0.395	-0.395	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.011	0.006	22.078	-0.358	-0.358	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.036	-0.002	22.947	0.100	0.100	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.823	-0.885	26.062	-8.942	-8.942	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.015	0.018	28.554	0.030	0.030	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.014	-0.009	31.342	0.121	0.121	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.013	0.004	35.145	0.065	0.065	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.014	-0.001	37.440	0.226	0.226	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.005	-0.005	40.914	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.017	0.023	43.000	0.111	0.111	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.038	-0.018	46.565	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.042	0.023	45.206	0.074	0.074	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.958	0.968	49.341	5.569	5.569	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.004	-0.009	50.473	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.851	-0.930	47.802	-6.331	-6.331	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.823	0.907	46.301	6.259	6.259	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.018	-0.012	44.339	-0.139	-0.139	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.017	0.009	42.933	-0.153	-0.153	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.919	-0.958	41.706	-7.216	-7.216	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.020	-0.012	39.728	-0.209	-0.209	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.004	0.000	38.414	-0.206	-0.206	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.847	0.923	37.242	7.827	7.827	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.047	0.023	35.480	-0.245	-0.245	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.001	-0.014	33.879	-0.277	-0.277	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.064	-0.041	32.926	-0.209	-0.209	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.925	-0.956	30.962	-9.538	-9.538	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.055	-0.021	29.462	-0.353	-0.353	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.045	0.032	28.298	-0.164	-0.164	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.009	0.004	29.160	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.001	-0.037	29.297	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.788	0.891	32.352	8.364	8.364	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.004	0.002	35.977	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.031	-0.035	38.985	0.093	0.093	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.012	-0.006	42.044	0.034	0.034	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.007	0.003	44.298	0.078	0.078	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.008	0.007	47.319	0.034	0.034	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.006	-0.022	48.332	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.878	0.912	51.563	5.466	5.466	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.015	-0.001	52.882	0.147	0.147	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.027	0.011	50.977	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.017	0.010	52.655	0.098	0.098	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.034	-0.006	52.080	0.097	0.097	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.853	0.904	53.651	5.487	5.487	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.912	-0.948	53.560	-5.383	-5.383	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.040	-0.020	46.613	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.039	0.033	52.319	0.025	0.025	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.754	-0.887	50.356	-6.313	-6.313	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.003	-0.001	50.580	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.889	0.941	48.739	6.102	6.102	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.055	0.028	45.402	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.879	0.922	45.776	6.014	6.014	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.946	0.986	44.002	6.848	6.848	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.024	0.000	43.300	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.915	0.952	41.423	6.698	6.698	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.015	-0.002	40.767	-0.180	-0.180	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.069	-0.033	39.939	-0.141	-0.141	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.063	0.036	37.439	-0.190	-0.190	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.005	0.001	36.246	-0.247	-0.247	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.895	-0.936	36.095	-8.066	-8.066	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.052	0.020	35.486	-0.204	-0.204	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.038	0.031	32.322	-0.286	-0.286	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.906	0.956	31.231	8.177	8.177	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.049	-0.030	31.647	-0.252	-0.252	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.013	-0.007	29.506	-0.236	-0.236	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.001	0.003	27.163	-0.425	-0.425	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.721	0.828	26.833	9.798	9.798	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.033	-0.018	26.464	0.230	0.230	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.010	-0.002	27.442	0.375	0.375	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.012	-0.008	30.155	0.009	0.009	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.018	-0.002	33.271	0.109	0.109	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.849	-0.892	34.902	-7.740	-7.740	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.015	-0.007	37.761	0.029	0.029	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.017	0.012	40.493	0.140	0.140	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.026	0.004	43.503	0.031	0.031	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.003	0.001	46.496	-0.074	-0.074	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.006	0.021	44.808	0.100	0.100	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.008	-0.020	48.847	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.093	0.056	46.466	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.967	0.977	47.574	5.576	5.576	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.060	-0.030	47.816	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.012	0.029	42.201	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.003	0.009	40.363	0.126	0.126	0.000	0.000	0.000	0.000
150	A	151	GLN	0	0.003	-0.008	40.961	-0.142	-0.142	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.040	-0.022	36.579	-0.106	-0.106	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.010	-0.003	32.934	0.035	0.035	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.024	-0.008	28.635	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.038	0.029	33.940	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.011	0.013	32.118	0.036	0.036	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.023	0.006	36.703	0.033	0.033	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.023	0.004	39.737	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.046	0.003	40.754	0.136	0.136	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.003	-0.001	43.442	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.007	0.000	45.375	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.014	0.015	40.826	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.024	-0.029	40.660	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.019	0.025	35.994	-0.155	-0.155	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.895	0.926	33.262	8.444	8.444	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.095	0.037	30.149	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.935	0.959	27.748	9.598	9.598	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.883	-0.921	28.431	-8.968	-8.968	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.038	-0.028	30.985	0.124	0.124	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.053	-0.013	26.561	0.083	0.083	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.774	-0.862	26.215	-10.304	-10.304	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.022	-0.033	22.225	0.180	0.180	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.916	-0.957	21.714	-12.031	-12.031	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.828	0.920	24.229	9.456	9.456	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.012	-0.009	27.839	-0.088	-0.088	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.002	-0.009	29.486	0.137	0.137	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.021	0.010	31.569	0.084	0.084	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.018	-0.001	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.019	0.010	36.732	0.126	0.126	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.020	-0.019	39.624	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.031	0.022	42.328	0.087	0.087	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.030	-0.023	45.943	-0.090	-0.090	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.820	-0.909	48.422	-6.207	-6.207	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.039	-0.017	50.127	0.015	0.015	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.013	-0.004	48.499	0.043	0.043	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.018	-0.020	43.502	0.092	0.092	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.026	-0.008	49.078	0.024	0.024	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.894	-0.949	50.642	-5.656	-5.656	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.759	-0.885	50.782	-5.660	-5.660	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.832	-0.918	49.138	-6.008	-6.008	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.012	-0.003	45.249	-0.129	-0.129	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.066	0.045	46.188	-0.104	-0.104	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.060	-0.023	46.863	-0.047	-0.047	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.008	-0.019	42.767	-0.086	-0.086	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.870	-0.941	42.722	-6.728	-6.728	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.053	-0.020	43.207	-0.069	-0.069	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.743	0.874	42.481	6.345	6.345	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.090	0.049	39.580	-0.123	-0.123	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.111	-0.058	38.300	-0.228	-0.228	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.027	0.009	36.611	0.158	0.158	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.007	-0.003	38.435	-0.138	-0.138	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.016	-0.002	35.100	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.007	-0.007	38.075	0.144	0.144	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.008	-0.006	36.642	-0.217	-0.217	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.056	-0.020	39.232	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.964	0.961	41.026	7.281	7.281	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.955	0.986	40.197	7.557	7.557	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.064	0.036	44.823	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.016	-0.004	40.728	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.912	0.954	44.338	7.047	7.047	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.074	0.036	43.786	-0.150	-0.150	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.740	-0.883	42.283	-6.876	-6.876	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.024	-0.017	40.109	-0.127	-0.127	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.001	0.010	38.999	-0.206	-0.206	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.025	0.011	38.232	-0.174	-0.174	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.003	0.014	34.479	-0.192	-0.192	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.001	-0.009	34.268	-0.282	-0.282	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.004	-0.001	33.612	-0.236	-0.236	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.049	0.022	31.853	-0.171	-0.171	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.003	0.012	30.018	-0.334	-0.334	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.075	-0.040	28.727	-0.350	-0.350	0.000	0.000	0.000	0.000
221	A	222	CYS	0	-0.018	0.007	28.236	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.011	-0.015	25.752	-0.280	-0.280	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.034	0.018	24.702	-0.408	-0.408	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.052	-0.029	24.399	-0.455	-0.455	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.985	-0.992	22.944	-11.712	-11.712	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.054	-0.021	20.193	-0.529	-0.529	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.876	0.953	19.756	11.106	11.106	0.000	0.000	0.000	0.000

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