FMO DATABASE

FMODB ID: 94VJ2

Calculation Name: 3RI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q7M9C8

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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5570905.889425
FMO2-HF: Nuclear repulsion	5435058.166124
FMO2-HF: Total energy	-135847.723301
FMO2-MP2: Total energy	-136244.8756

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.
-84.654	-76.411	20.276	-11.318	-17.201	-0.104

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 : 0.900 / q_NPA : 0.948

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	PHE	0	0.082	0.032	3.508	-10.252	-8.212	-0.004	-1.036	-1.000	0.002
4	A	5	THR	0	0.047	0.017	6.074	-2.552	-2.552	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.016	-0.004	2.589	-6.821	-5.194	0.964	-0.896	-1.695	-0.007
6	A	7	ARG	1	0.818	0.898	1.951	31.070	30.863	10.166	-3.492	-6.467	-0.015
7	A	8	ALA	0	0.022	0.035	2.880	3.556	2.395	0.097	1.400	-0.336	-0.002
8	A	9	LEU	0	-0.025	-0.008	4.990	2.976	2.976	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.017	0.014	2.401	-0.762	0.568	1.817	-1.221	-1.927	-0.002
10	A	11	VAL	0	0.045	0.021	1.934	-42.311	-39.049	6.563	-5.500	-4.325	-0.082
11	A	12	PRO	0	-0.015	0.008	3.349	5.216	5.818	0.019	-0.147	-0.474	0.000
12	A	57	SER	0	0.010	-0.013	21.648	0.056	0.056	0.000	0.000	0.000	0.000
13	A	58	ASN	0	-0.001	-0.012	20.898	0.015	0.015	0.000	0.000	0.000	0.000
14	A	59	PRO	0	0.080	0.043	17.450	-0.526	-0.526	0.000	0.000	0.000	0.000
15	A	60	THR	0	0.032	0.018	15.880	-1.054	-1.054	0.000	0.000	0.000	0.000
16	A	61	VAL	0	0.003	0.005	15.714	-0.915	-0.915	0.000	0.000	0.000	0.000
17	A	62	GLU	-1	-0.932	-0.956	14.335	-19.615	-19.615	0.000	0.000	0.000	0.000
18	A	63	ASP	-1	-0.836	-0.904	10.969	-27.264	-27.264	0.000	0.000	0.000	0.000
19	A	64	LEU	0	0.038	0.018	10.843	-2.300	-2.300	0.000	0.000	0.000	0.000
20	A	65	GLU	-1	-0.771	-0.864	11.841	-18.573	-18.573	0.000	0.000	0.000	0.000
21	A	66	GLN	0	-0.006	-0.012	9.201	-2.292	-2.292	0.000	0.000	0.000	0.000
22	A	67	ARG	1	0.813	0.878	7.144	24.828	24.828	0.000	0.000	0.000	0.000
23	A	68	LEU	0	0.021	0.018	7.918	-2.494	-2.494	0.000	0.000	0.000	0.000
24	A	69	LYS	1	0.887	0.954	10.056	24.732	24.732	0.000	0.000	0.000	0.000
25	A	70	ASN	0	-0.048	-0.026	2.311	0.377	1.127	0.654	-0.426	-0.977	0.002
26	A	71	LEU	0	-0.061	-0.044	5.930	-3.729	-3.729	0.000	0.000	0.000	0.000
27	A	72	THR	0	-0.035	-0.031	7.549	1.211	1.211	0.000	0.000	0.000	0.000
28	A	73	GLY	0	-0.031	-0.004	8.559	1.162	1.162	0.000	0.000	0.000	0.000
29	A	74	ALA	0	-0.001	0.024	9.372	1.803	1.803	0.000	0.000	0.000	0.000
30	A	75	LEU	0	0.007	0.000	12.700	-1.252	-1.252	0.000	0.000	0.000	0.000
31	A	76	GLY	0	-0.045	-0.042	14.842	-0.383	-0.383	0.000	0.000	0.000	0.000
32	A	77	VAL	0	-0.021	-0.001	13.355	0.341	0.341	0.000	0.000	0.000	0.000
33	A	78	LEU	0	-0.023	-0.006	16.185	0.145	0.145	0.000	0.000	0.000	0.000
34	A	79	ALA	0	-0.016	-0.002	17.110	0.072	0.072	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.017	-0.020	19.069	0.648	0.648	0.000	0.000	0.000	0.000
36	A	81	GLY	0	0.030	0.009	22.516	-0.302	-0.302	0.000	0.000	0.000	0.000
37	A	82	SER	0	-0.045	-0.033	25.118	0.234	0.234	0.000	0.000	0.000	0.000
38	A	83	GLY	0	0.128	0.064	24.345	-0.270	-0.270	0.000	0.000	0.000	0.000
39	A	84	MET	0	-0.021	0.007	25.320	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	85	ALA	0	0.006	0.016	26.370	0.186	0.186	0.000	0.000	0.000	0.000
41	A	86	ALA	0	0.014	0.031	22.999	0.031	0.031	0.000	0.000	0.000	0.000
42	A	87	ILE	0	0.040	0.013	24.840	0.021	0.021	0.000	0.000	0.000	0.000
43	A	88	SER	0	-0.027	-0.028	27.315	0.160	0.160	0.000	0.000	0.000	0.000
44	A	89	THR	0	0.001	-0.013	25.714	0.221	0.221	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.008	0.008	25.134	0.044	0.044	0.000	0.000	0.000	0.000
46	A	91	ILE	0	0.019	0.007	26.965	0.138	0.138	0.000	0.000	0.000	0.000
47	A	92	LEU	0	0.011	0.012	30.537	0.231	0.231	0.000	0.000	0.000	0.000
48	A	93	THR	0	-0.085	-0.050	27.020	0.158	0.158	0.000	0.000	0.000	0.000
49	A	94	LEU	0	-0.023	-0.006	27.710	0.074	0.074	0.000	0.000	0.000	0.000
50	A	95	ALA	0	-0.029	0.006	31.472	0.247	0.247	0.000	0.000	0.000	0.000
51	A	96	ARG	1	0.893	0.935	34.898	8.476	8.476	0.000	0.000	0.000	0.000
52	A	97	ALA	0	0.049	0.022	38.091	0.056	0.056	0.000	0.000	0.000	0.000
53	A	98	GLY	0	-0.049	-0.025	41.776	0.036	0.036	0.000	0.000	0.000	0.000
54	A	99	ASP	-1	-0.870	-0.927	37.672	-8.400	-8.400	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.008	-0.015	38.818	0.039	0.039	0.000	0.000	0.000	0.000
56	A	101	VAL	0	-0.054	-0.034	34.069	-0.290	-0.290	0.000	0.000	0.000	0.000
57	A	102	VAL	0	0.074	0.040	34.188	0.232	0.232	0.000	0.000	0.000	0.000
58	A	103	THR	0	-0.035	-0.021	32.735	-0.467	-0.467	0.000	0.000	0.000	0.000
59	A	104	THR	0	0.049	0.026	31.537	0.198	0.198	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.838	-0.916	33.915	-8.228	-8.228	0.000	0.000	0.000	0.000
61	A	106	ARG	1	0.745	0.827	33.272	8.286	8.286	0.000	0.000	0.000	0.000
62	A	107	LEU	0	-0.021	0.020	31.674	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	108	PHE	0	0.012	-0.018	33.362	0.339	0.339	0.000	0.000	0.000	0.000
64	A	109	GLY	0	0.015	-0.001	35.111	-0.236	-0.236	0.000	0.000	0.000	0.000
65	A	110	HIS	0	0.016	-0.005	32.590	0.214	0.214	0.000	0.000	0.000	0.000
66	A	111	THR	0	0.061	0.028	31.224	0.164	0.164	0.000	0.000	0.000	0.000
67	A	112	LEU	0	0.042	0.048	33.240	0.085	0.085	0.000	0.000	0.000	0.000
68	A	113	SER	0	-0.021	-0.019	36.726	0.274	0.274	0.000	0.000	0.000	0.000
69	A	114	LEU	0	-0.001	-0.004	32.126	0.157	0.157	0.000	0.000	0.000	0.000
70	A	115	PHE	0	0.041	0.008	31.855	0.106	0.106	0.000	0.000	0.000	0.000
71	A	116	GLN	0	0.002	0.001	37.454	0.195	0.195	0.000	0.000	0.000	0.000
72	A	117	LYS	1	0.908	0.951	40.348	7.807	7.807	0.000	0.000	0.000	0.000
73	A	118	THR	0	-0.015	0.008	36.761	0.091	0.091	0.000	0.000	0.000	0.000
74	A	119	LEU	0	0.028	0.014	34.470	0.051	0.051	0.000	0.000	0.000	0.000
75	A	120	PRO	0	0.044	0.036	38.760	0.073	0.073	0.000	0.000	0.000	0.000
76	A	121	SER	0	-0.062	-0.031	42.044	0.228	0.228	0.000	0.000	0.000	0.000
77	A	122	PHE	0	-0.088	-0.052	36.260	0.016	0.016	0.000	0.000	0.000	0.000
78	A	123	GLY	0	0.021	0.005	41.231	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	124	ILE	0	-0.041	-0.008	36.431	0.001	0.001	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.829	-0.885	40.517	-7.343	-7.343	0.000	0.000	0.000	0.000
81	A	126	VAL	0	-0.029	-0.023	37.230	-0.259	-0.259	0.000	0.000	0.000	0.000
82	A	127	ARG	1	0.738	0.831	38.394	7.783	7.783	0.000	0.000	0.000	0.000
83	A	128	PHE	0	-0.043	-0.036	37.451	-0.251	-0.251	0.000	0.000	0.000	0.000
84	A	129	VAL	0	0.018	0.007	35.227	0.213	0.213	0.000	0.000	0.000	0.000
85	A	130	ASP	-1	-0.828	-0.917	35.702	-8.462	-8.462	0.000	0.000	0.000	0.000
86	A	131	VAL	0	-0.020	-0.013	30.306	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	132	MET	0	-0.068	-0.035	30.230	-0.367	-0.367	0.000	0.000	0.000	0.000
88	A	133	ASP	-1	-0.875	-0.934	33.107	-7.792	-7.792	0.000	0.000	0.000	0.000
89	A	134	SER	0	-0.016	-0.023	32.008	0.063	0.063	0.000	0.000	0.000	0.000
90	A	135	LEU	0	0.030	0.014	33.796	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.013	0.022	37.429	0.108	0.108	0.000	0.000	0.000	0.000
92	A	137	VAL	0	-0.021	-0.016	32.044	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	138	GLU	-1	-0.928	-0.971	35.482	-7.985	-7.985	0.000	0.000	0.000	0.000
94	A	139	HIS	0	-0.027	-0.020	36.460	0.074	0.074	0.000	0.000	0.000	0.000
95	A	140	ALA	0	-0.020	0.013	37.673	0.130	0.130	0.000	0.000	0.000	0.000
96	A	141	CYS	0	-0.056	-0.006	35.145	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	142	ASP	-1	-0.711	-0.812	37.748	-7.423	-7.423	0.000	0.000	0.000	0.000
98	A	143	GLU	-1	-0.870	-0.940	38.363	-7.562	-7.562	0.000	0.000	0.000	0.000
99	A	144	THR	0	-0.065	-0.054	38.900	-0.202	-0.202	0.000	0.000	0.000	0.000
100	A	145	THR	0	-0.033	-0.006	34.603	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	146	LYS	1	0.829	0.918	33.471	8.309	8.309	0.000	0.000	0.000	0.000
102	A	147	LEU	0	-0.035	-0.030	29.325	-0.365	-0.365	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.025	0.032	29.191	0.341	0.341	0.000	0.000	0.000	0.000
104	A	149	PHE	0	-0.027	-0.029	26.899	-0.492	-0.492	0.000	0.000	0.000	0.000
105	A	150	LEU	0	0.005	-0.001	26.586	0.396	0.396	0.000	0.000	0.000	0.000
106	A	151	GLU	-1	-0.930	-0.967	25.782	-10.869	-10.869	0.000	0.000	0.000	0.000
107	A	152	THR	0	-0.023	-0.015	21.006	0.353	0.353	0.000	0.000	0.000	0.000
108	A	153	ILE	0	-0.037	-0.023	22.826	0.110	0.110	0.000	0.000	0.000	0.000
109	A	154	SER	0	0.025	0.034	26.320	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	155	ASN	0	0.042	0.020	29.899	0.234	0.234	0.000	0.000	0.000	0.000
111	A	156	PRO	0	0.013	-0.014	31.715	0.135	0.135	0.000	0.000	0.000	0.000
112	A	157	GLN	0	-0.008	-0.019	33.293	-0.150	-0.150	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.042	0.000	28.063	0.015	0.015	0.000	0.000	0.000	0.000
114	A	159	GLN	0	0.057	0.037	29.374	-0.165	-0.165	0.000	0.000	0.000	0.000
115	A	160	VAL	0	-0.020	-0.015	24.240	-0.322	-0.322	0.000	0.000	0.000	0.000
116	A	161	ALA	0	0.058	0.033	27.189	0.208	0.208	0.000	0.000	0.000	0.000
117	A	162	ASP	-1	-0.879	-0.946	25.287	-11.196	-11.196	0.000	0.000	0.000	0.000
118	A	163	LEU	0	0.028	0.000	20.827	0.129	0.129	0.000	0.000	0.000	0.000
119	A	164	GLU	-1	-0.827	-0.892	21.565	-11.948	-11.948	0.000	0.000	0.000	0.000
120	A	165	ALA	0	-0.043	-0.015	23.374	0.201	0.201	0.000	0.000	0.000	0.000
121	A	166	LEU	0	0.014	-0.005	27.006	0.229	0.229	0.000	0.000	0.000	0.000
122	A	167	SER	0	-0.060	-0.032	23.917	0.058	0.058	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.894	0.936	23.798	11.214	11.214	0.000	0.000	0.000	0.000
124	A	169	VAL	0	-0.028	-0.004	27.799	0.220	0.220	0.000	0.000	0.000	0.000
125	A	170	VAL	0	0.021	0.011	28.118	0.217	0.217	0.000	0.000	0.000	0.000
126	A	171	HIS	0	-0.061	-0.059	23.220	0.217	0.217	0.000	0.000	0.000	0.000
127	A	172	ALA	0	-0.048	-0.010	28.946	0.068	0.068	0.000	0.000	0.000	0.000
128	A	173	LYS	1	0.801	0.904	31.937	8.332	8.332	0.000	0.000	0.000	0.000
129	A	174	GLY	0	-0.026	-0.005	31.103	0.128	0.128	0.000	0.000	0.000	0.000
130	A	175	ILE	0	-0.053	-0.019	30.999	0.004	0.004	0.000	0.000	0.000	0.000
131	A	176	PRO	0	-0.001	-0.004	26.266	-0.243	-0.243	0.000	0.000	0.000	0.000
132	A	177	LEU	0	-0.016	-0.009	23.699	0.363	0.363	0.000	0.000	0.000	0.000
133	A	178	VAL	0	-0.051	-0.037	24.099	-0.602	-0.602	0.000	0.000	0.000	0.000
134	A	179	VAL	0	0.021	0.005	22.072	0.385	0.385	0.000	0.000	0.000	0.000
135	A	180	ASP	-1	-0.811	-0.871	22.360	-13.369	-13.369	0.000	0.000	0.000	0.000
136	A	181	THR	0	-0.026	-0.070	18.168	0.505	0.505	0.000	0.000	0.000	0.000
137	A	182	THR	0	-0.038	-0.066	20.090	-0.639	-0.639	0.000	0.000	0.000	0.000
138	A	183	MET	0	-0.082	-0.028	21.615	-0.274	-0.274	0.000	0.000	0.000	0.000
139	A	184	THR	0	-0.009	-0.001	18.493	0.232	0.232	0.000	0.000	0.000	0.000
140	A	185	PRO	0	0.037	0.035	16.070	-0.468	-0.468	0.000	0.000	0.000	0.000
141	A	186	PRO	0	0.089	0.029	11.808	-0.483	-0.483	0.000	0.000	0.000	0.000
142	A	187	TYR	0	-0.149	-0.104	9.454	-1.479	-1.479	0.000	0.000	0.000	0.000
143	A	188	LEU	0	-0.031	-0.020	12.089	0.066	0.066	0.000	0.000	0.000	0.000
144	A	189	LEU	0	0.037	0.042	14.080	0.910	0.910	0.000	0.000	0.000	0.000
145	A	190	GLU	-1	-0.817	-0.879	9.693	-23.067	-23.067	0.000	0.000	0.000	0.000
146	A	191	ALA	0	0.054	0.012	12.991	0.700	0.700	0.000	0.000	0.000	0.000
147	A	192	LYS	1	0.902	0.963	13.706	19.497	19.497	0.000	0.000	0.000	0.000
148	A	193	ARG	1	0.806	0.863	11.095	19.194	19.194	0.000	0.000	0.000	0.000
149	A	194	LEU	0	-0.043	-0.011	15.695	0.602	0.602	0.000	0.000	0.000	0.000
150	A	195	GLY	0	0.044	0.018	18.814	0.633	0.633	0.000	0.000	0.000	0.000
151	A	196	VAL	0	-0.020	-0.009	19.191	0.394	0.394	0.000	0.000	0.000	0.000
152	A	197	ASP	-1	-0.779	-0.874	19.477	-13.354	-13.354	0.000	0.000	0.000	0.000
153	A	198	ILE	0	-0.060	-0.031	20.373	-0.694	-0.694	0.000	0.000	0.000	0.000
154	A	199	GLU	-1	-0.791	-0.849	16.164	-17.787	-17.787	0.000	0.000	0.000	0.000
155	A	200	VAL	0	-0.027	-0.018	19.977	-0.381	-0.381	0.000	0.000	0.000	0.000
156	A	201	LEU	0	0.011	0.021	16.843	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	202	SER	0	-0.001	-0.018	21.316	0.239	0.239	0.000	0.000	0.000	0.000
158	A	203	SER	0	-0.046	-0.023	19.001	-0.472	-0.472	0.000	0.000	0.000	0.000
159	A	204	THR	0	-0.021	-0.023	17.200	0.787	0.787	0.000	0.000	0.000	0.000
160	A	205	LYS	1	0.854	0.926	20.200	12.185	12.185	0.000	0.000	0.000	0.000
161	A	206	PHE	0	0.014	0.006	18.340	-0.154	-0.154	0.000	0.000	0.000	0.000
162	A	207	ILE	0	0.008	0.006	24.467	0.282	0.282	0.000	0.000	0.000	0.000
163	A	208	SER	0	-0.021	-0.003	28.065	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	209	GLY	0	0.031	-0.002	30.045	0.195	0.195	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.012	0.011	32.543	0.221	0.221	0.000	0.000	0.000	0.000
166	A	211	GLY	0	0.033	0.034	32.435	0.147	0.147	0.000	0.000	0.000	0.000
167	A	212	THR	0	-0.050	-0.038	27.504	-0.298	-0.298	0.000	0.000	0.000	0.000
168	A	213	SER	0	-0.003	0.010	24.561	0.109	0.109	0.000	0.000	0.000	0.000
169	A	214	VAL	0	-0.011	-0.024	24.547	-0.411	-0.411	0.000	0.000	0.000	0.000
170	A	215	GLY	0	0.027	0.002	21.743	-0.146	-0.146	0.000	0.000	0.000	0.000
171	A	216	GLY	0	-0.009	0.019	21.990	0.261	0.261	0.000	0.000	0.000	0.000
172	A	217	VAL	0	-0.022	-0.003	16.148	-0.508	-0.508	0.000	0.000	0.000	0.000
173	A	218	LEU	0	0.022	0.014	19.351	0.578	0.578	0.000	0.000	0.000	0.000
174	A	219	ILE	0	-0.006	-0.015	15.185	-0.786	-0.786	0.000	0.000	0.000	0.000
175	A	220	ASP	-1	-0.759	-0.866	17.707	-14.541	-14.541	0.000	0.000	0.000	0.000
176	A	221	HIS	0	0.029	-0.029	13.758	-1.876	-1.876	0.000	0.000	0.000	0.000
177	A	222	GLY	0	-0.056	-0.025	16.164	-0.730	-0.730	0.000	0.000	0.000	0.000
178	A	223	LEU	0	-0.065	-0.019	18.231	-0.157	-0.157	0.000	0.000	0.000	0.000
179	A	224	PHE	0	0.069	0.037	20.233	0.433	0.433	0.000	0.000	0.000	0.000
180	A	225	GLU	-1	-0.814	-0.886	23.714	-12.045	-12.045	0.000	0.000	0.000	0.000
181	A	226	TRP	0	0.013	-0.021	22.239	0.927	0.927	0.000	0.000	0.000	0.000
182	A	227	LYS	1	0.794	0.894	27.336	11.580	11.580	0.000	0.000	0.000	0.000
183	A	228	SER	0	-0.067	-0.037	29.590	0.411	0.411	0.000	0.000	0.000	0.000
184	A	229	LEU	0	0.049	0.036	29.480	0.298	0.298	0.000	0.000	0.000	0.000
185	A	230	PRO	0	0.021	-0.006	32.818	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	231	SER	0	-0.010	0.002	32.653	0.043	0.043	0.000	0.000	0.000	0.000
187	A	232	LEU	0	0.024	-0.005	27.217	-0.084	-0.084	0.000	0.000	0.000	0.000
188	A	233	ALA	0	0.016	0.026	30.613	-0.255	-0.255	0.000	0.000	0.000	0.000
189	A	234	PRO	0	-0.004	-0.007	32.743	-0.084	-0.084	0.000	0.000	0.000	0.000
190	A	235	TYR	0	-0.075	-0.073	29.081	-0.096	-0.096	0.000	0.000	0.000	0.000
191	A	236	TYR	0	-0.013	0.002	26.143	-0.273	-0.273	0.000	0.000	0.000	0.000
192	A	237	ALA	0	-0.009	0.002	29.141	-0.220	-0.220	0.000	0.000	0.000	0.000
193	A	238	LYS	1	0.918	0.978	28.745	10.674	10.674	0.000	0.000	0.000	0.000
194	A	239	ALA	0	-0.020	-0.023	25.120	-0.264	-0.264	0.000	0.000	0.000	0.000
195	A	240	GLY	0	0.050	0.033	24.561	-0.620	-0.620	0.000	0.000	0.000	0.000
196	A	241	PRO	0	0.016	-0.019	21.015	0.191	0.191	0.000	0.000	0.000	0.000
197	A	242	MET	0	-0.013	0.008	18.088	-0.498	-0.498	0.000	0.000	0.000	0.000
198	A	243	ALA	0	-0.007	0.002	22.537	0.163	0.163	0.000	0.000	0.000	0.000
199	A	244	PHE	0	0.077	0.031	23.380	0.260	0.260	0.000	0.000	0.000	0.000
200	A	245	LEU	0	0.011	0.001	18.552	0.209	0.209	0.000	0.000	0.000	0.000
201	A	246	TYR	0	-0.041	-0.024	22.718	0.071	0.071	0.000	0.000	0.000	0.000
202	A	247	LYS	1	0.887	0.959	25.190	10.126	10.126	0.000	0.000	0.000	0.000
203	A	248	ALA	0	0.028	0.033	24.195	0.209	0.209	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.823	0.875	17.818	16.329	16.329	0.000	0.000	0.000	0.000
205	A	250	LYS	1	0.877	0.925	23.960	12.902	12.902	0.000	0.000	0.000	0.000
206	A	251	GLU	-1	-0.825	-0.879	27.603	-9.367	-9.367	0.000	0.000	0.000	0.000
207	A	252	VAL	0	0.011	0.010	28.734	0.218	0.218	0.000	0.000	0.000	0.000
208	A	253	PHE	0	-0.003	-0.010	24.297	0.133	0.133	0.000	0.000	0.000	0.000
209	A	254	GLN	0	-0.069	-0.037	27.887	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	255	ASN	0	-0.021	-0.015	29.530	0.200	0.200	0.000	0.000	0.000	0.000
211	A	256	LEU	0	-0.013	0.002	31.321	0.282	0.282	0.000	0.000	0.000	0.000
212	A	257	GLY	0	0.011	0.021	29.951	0.118	0.118	0.000	0.000	0.000	0.000
213	A	258	PRO	0	-0.007	0.016	26.995	0.022	0.022	0.000	0.000	0.000	0.000
214	A	259	SER	0	-0.008	-0.028	25.894	-0.615	-0.615	0.000	0.000	0.000	0.000
215	A	260	LEU	0	-0.007	0.007	19.400	0.260	0.260	0.000	0.000	0.000	0.000
216	A	261	SER	0	-0.015	-0.016	23.282	-0.201	-0.201	0.000	0.000	0.000	0.000
217	A	262	PRO	0	0.085	0.029	20.886	-0.538	-0.538	0.000	0.000	0.000	0.000
218	A	263	HIS	0	0.041	0.015	20.538	-0.976	-0.976	0.000	0.000	0.000	0.000
219	A	264	ASN	0	-0.025	-0.010	21.575	-0.059	-0.059	0.000	0.000	0.000	0.000
220	A	265	ALA	0	0.019	0.009	17.575	-0.530	-0.530	0.000	0.000	0.000	0.000
221	A	266	TYR	0	0.028	0.020	16.651	-1.191	-1.191	0.000	0.000	0.000	0.000
222	A	267	LEU	0	0.001	0.004	16.535	-0.871	-0.871	0.000	0.000	0.000	0.000
223	A	268	GLN	0	0.016	-0.001	16.652	-0.957	-0.957	0.000	0.000	0.000	0.000
224	A	269	SER	0	0.018	0.000	12.531	-0.798	-0.798	0.000	0.000	0.000	0.000
225	A	270	LEU	0	0.034	0.022	12.387	-1.489	-1.489	0.000	0.000	0.000	0.000
226	A	271	GLY	0	-0.049	-0.023	14.374	-0.234	-0.234	0.000	0.000	0.000	0.000
227	A	272	LEU	0	-0.060	-0.038	10.502	-0.299	-0.299	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.891	-0.929	9.941	-28.029	-28.029	0.000	0.000	0.000	0.000
229	A	274	THR	0	-0.005	0.002	11.143	-0.153	-0.153	0.000	0.000	0.000	0.000
230	A	275	MET	0	-0.022	0.000	12.256	0.858	0.858	0.000	0.000	0.000	0.000
231	A	276	ALA	0	0.007	0.009	10.413	1.022	1.022	0.000	0.000	0.000	0.000
232	A	277	LEU	0	0.016	0.004	12.445	1.106	1.106	0.000	0.000	0.000	0.000
233	A	278	ARG	1	0.908	0.948	14.687	17.821	17.821	0.000	0.000	0.000	0.000
234	A	279	ILE	0	0.020	0.004	15.263	0.961	0.961	0.000	0.000	0.000	0.000
235	A	280	GLU	-1	-0.742	-0.816	13.953	-16.804	-16.804	0.000	0.000	0.000	0.000
236	A	281	ARG	1	0.798	0.898	16.827	13.478	13.478	0.000	0.000	0.000	0.000
237	A	282	SER	0	-0.015	-0.006	20.157	0.584	0.584	0.000	0.000	0.000	0.000
238	A	283	CYS	0	-0.055	-0.021	19.034	0.583	0.583	0.000	0.000	0.000	0.000
239	A	284	GLN	0	-0.029	-0.029	17.334	1.032	1.032	0.000	0.000	0.000	0.000
240	A	285	ASN	0	-0.045	-0.023	21.780	0.534	0.534	0.000	0.000	0.000	0.000
241	A	286	ALA	0	-0.009	-0.004	24.381	0.494	0.494	0.000	0.000	0.000	0.000
242	A	287	GLN	0	0.025	0.011	21.030	0.271	0.271	0.000	0.000	0.000	0.000
243	A	288	GLU	-1	-0.792	-0.875	25.236	-9.458	-9.458	0.000	0.000	0.000	0.000
244	A	289	LEU	0	-0.029	-0.029	27.330	0.455	0.455	0.000	0.000	0.000	0.000
245	A	290	ALA	0	0.013	0.011	28.607	0.357	0.357	0.000	0.000	0.000	0.000
246	A	291	HIS	0	-0.008	-0.009	29.036	0.367	0.367	0.000	0.000	0.000	0.000
247	A	292	TRP	0	0.040	0.012	30.860	0.209	0.209	0.000	0.000	0.000	0.000
248	A	293	LEU	0	-0.015	-0.007	33.198	0.315	0.315	0.000	0.000	0.000	0.000
249	A	294	LEU	0	-0.011	0.006	32.941	0.269	0.269	0.000	0.000	0.000	0.000
250	A	295	SER	0	-0.119	-0.059	36.240	0.240	0.240	0.000	0.000	0.000	0.000
251	A	296	ILE	0	-0.023	-0.005	37.726	0.217	0.217	0.000	0.000	0.000	0.000
252	A	297	PRO	0	0.048	0.029	40.372	0.045	0.045	0.000	0.000	0.000	0.000
253	A	298	GLN	0	-0.019	-0.028	43.085	0.007	0.007	0.000	0.000	0.000	0.000
254	A	299	VAL	0	-0.011	0.002	37.559	0.013	0.013	0.000	0.000	0.000	0.000
255	A	300	LYS	1	0.891	0.944	40.701	6.878	6.878	0.000	0.000	0.000	0.000
256	A	301	CYS	0	-0.027	-0.025	38.480	-0.095	-0.095	0.000	0.000	0.000	0.000
257	A	302	VAL	0	0.014	0.020	32.714	-0.122	-0.122	0.000	0.000	0.000	0.000
258	A	303	ASN	0	-0.022	-0.018	32.183	-0.097	-0.097	0.000	0.000	0.000	0.000
259	A	304	HIS	0	0.073	0.026	23.932	0.044	0.044	0.000	0.000	0.000	0.000
260	A	305	PRO	0	0.011	0.013	25.064	0.115	0.115	0.000	0.000	0.000	0.000
261	A	306	SER	0	-0.046	-0.049	23.973	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	307	LEU	0	0.001	0.006	25.489	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	308	PRO	0	-0.019	-0.034	28.799	0.003	0.003	0.000	0.000	0.000	0.000
264	A	309	ASP	-1	-0.910	-0.943	30.129	-8.465	-8.465	0.000	0.000	0.000	0.000
265	A	310	SER	0	0.008	0.010	29.356	0.105	0.105	0.000	0.000	0.000	0.000
266	A	311	PRO	0	0.020	-0.002	30.904	-0.096	-0.096	0.000	0.000	0.000	0.000
267	A	312	PHE	0	0.015	-0.005	27.538	-0.075	-0.075	0.000	0.000	0.000	0.000
268	A	313	TYR	0	0.038	0.052	25.752	-0.468	-0.468	0.000	0.000	0.000	0.000
269	A	314	ALA	0	-0.048	-0.039	24.939	-0.383	-0.383	0.000	0.000	0.000	0.000
270	A	315	ILE	0	0.012	0.019	23.393	-0.379	-0.379	0.000	0.000	0.000	0.000
271	A	316	ALA	0	0.048	0.016	22.236	-0.553	-0.553	0.000	0.000	0.000	0.000
272	A	317	LYS	1	0.878	0.949	20.411	10.263	10.263	0.000	0.000	0.000	0.000
273	A	318	ARG	1	0.930	0.971	18.999	10.878	10.878	0.000	0.000	0.000	0.000
274	A	319	GLN	0	-0.015	-0.008	18.016	-0.466	-0.466	0.000	0.000	0.000	0.000
275	A	320	PHE	0	-0.012	-0.012	16.693	-0.710	-0.710	0.000	0.000	0.000	0.000
276	A	321	ARG	1	0.821	0.929	9.172	21.095	21.095	0.000	0.000	0.000	0.000
277	A	322	TYR	0	-0.021	-0.051	15.423	0.658	0.658	0.000	0.000	0.000	0.000
278	A	323	ALA	0	-0.008	0.008	18.821	-0.336	-0.336	0.000	0.000	0.000	0.000
279	A	324	GLY	0	0.047	0.015	20.550	0.428	0.428	0.000	0.000	0.000	0.000
280	A	325	SER	0	-0.014	-0.007	22.159	0.276	0.276	0.000	0.000	0.000	0.000
281	A	326	ILE	0	-0.040	-0.022	24.255	0.348	0.348	0.000	0.000	0.000	0.000
282	A	327	LEU	0	0.037	0.034	27.654	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	328	THR	0	-0.007	-0.021	30.120	0.008	0.008	0.000	0.000	0.000	0.000
284	A	329	PHE	0	0.015	0.017	33.848	-0.064	-0.064	0.000	0.000	0.000	0.000
285	A	330	GLU	-1	-0.812	-0.866	36.878	-7.225	-7.225	0.000	0.000	0.000	0.000
286	A	331	LEU	0	0.020	0.018	40.679	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	332	GLU	-1	-0.939	-0.981	43.477	-6.222	-6.222	0.000	0.000	0.000	0.000
288	A	333	SER	0	-0.008	-0.044	46.987	0.061	0.061	0.000	0.000	0.000	0.000
289	A	334	LYS	1	0.989	1.010	46.381	6.353	6.353	0.000	0.000	0.000	0.000
290	A	335	GLU	-1	-0.828	-0.907	47.003	-6.324	-6.324	0.000	0.000	0.000	0.000
291	A	336	ALA	0	-0.039	-0.015	47.058	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	337	SER	0	-0.008	-0.014	42.944	-0.068	-0.068	0.000	0.000	0.000	0.000
293	A	338	TYR	0	-0.040	-0.068	43.632	-0.137	-0.137	0.000	0.000	0.000	0.000
294	A	339	ARG	1	0.921	0.979	45.456	6.227	6.227	0.000	0.000	0.000	0.000
295	A	340	PHE	0	0.049	0.025	38.015	-0.057	-0.057	0.000	0.000	0.000	0.000
296	A	341	MET	0	-0.046	-0.019	39.080	-0.071	-0.071	0.000	0.000	0.000	0.000
297	A	342	ASP	-1	-0.872	-0.905	41.756	-7.060	-7.060	0.000	0.000	0.000	0.000
298	A	343	ALA	0	-0.006	0.015	44.109	0.022	0.022	0.000	0.000	0.000	0.000
299	A	344	LEU	0	-0.069	-0.008	37.369	-0.064	-0.064	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.833	0.892	39.255	7.304	7.304	0.000	0.000	0.000	0.000
301	A	346	LEU	0	-0.071	-0.019	33.432	-0.108	-0.108	0.000	0.000	0.000	0.000
302	A	347	ILE	0	-0.006	-0.004	32.875	-0.226	-0.226	0.000	0.000	0.000	0.000
303	A	348	ARG	1	0.919	0.958	33.594	9.374	9.374	0.000	0.000	0.000	0.000
304	A	349	ARG	1	0.821	0.882	35.191	7.164	7.164	0.000	0.000	0.000	0.000
305	A	350	ALA	0	-0.037	-0.021	33.743	0.019	0.019	0.000	0.000	0.000	0.000
306	A	351	THR	0	0.028	-0.001	34.264	0.018	0.018	0.000	0.000	0.000	0.000
307	A	352	ASN	0	-0.019	0.017	27.136	-0.265	-0.265	0.000	0.000	0.000	0.000
308	A	353	ILE	0	0.049	0.025	26.643	0.228	0.228	0.000	0.000	0.000	0.000
309	A	354	HIS	0	0.006	-0.014	22.588	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	355	ASP	-1	-0.869	-0.902	23.449	-11.853	-11.853	0.000	0.000	0.000	0.000
311	A	356	ASN	0	0.036	0.008	21.852	-0.569	-0.569	0.000	0.000	0.000	0.000
312	A	357	LYS	1	0.849	0.923	24.608	11.037	11.037	0.000	0.000	0.000	0.000
313	A	358	SER	0	0.019	-0.022	28.342	-0.169	-0.169	0.000	0.000	0.000	0.000
314	A	359	LEU	0	-0.088	-0.036	29.858	0.308	0.308	0.000	0.000	0.000	0.000
315	A	360	ILE	0	0.034	0.019	32.300	-0.126	-0.126	0.000	0.000	0.000	0.000
316	A	361	LEU	0	-0.018	-0.027	35.114	0.160	0.160	0.000	0.000	0.000	0.000
317	A	362	SER	0	0.054	0.034	37.685	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	363	PRO	0	-0.001	-0.010	36.807	0.106	0.106	0.000	0.000	0.000	0.000
319	A	364	TYR	0	0.075	0.053	39.417	0.142	0.142	0.000	0.000	0.000	0.000
320	A	365	HIS	0	-0.012	0.017	43.026	0.139	0.139	0.000	0.000	0.000	0.000
321	A	366	VAL	0	-0.028	-0.005	39.470	0.076	0.076	0.000	0.000	0.000	0.000
322	A	367	ILE	0	-0.048	-0.017	41.030	-0.049	-0.049	0.000	0.000	0.000	0.000
323	A	377	LEU	0	0.032	0.006	40.298	0.004	0.004	0.000	0.000	0.000	0.000
324	A	378	LYS	1	0.966	0.981	41.633	6.717	6.717	0.000	0.000	0.000	0.000
325	A	379	LEU	0	-0.068	-0.040	43.307	0.017	0.017	0.000	0.000	0.000	0.000
326	A	380	GLU	-1	-0.789	-0.856	39.894	-7.567	-7.567	0.000	0.000	0.000	0.000
327	A	381	ILE	0	-0.038	-0.016	38.684	-0.137	-0.137	0.000	0.000	0.000	0.000
328	A	382	SER	0	0.016	-0.026	41.575	0.202	0.202	0.000	0.000	0.000	0.000
329	A	383	PRO	0	-0.025	-0.042	42.680	-0.137	-0.137	0.000	0.000	0.000	0.000
330	A	384	ALA	0	0.003	0.012	44.131	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	385	MET	0	-0.043	0.015	37.485	-0.181	-0.181	0.000	0.000	0.000	0.000
332	A	386	MET	0	-0.022	-0.011	37.963	0.043	0.043	0.000	0.000	0.000	0.000
333	A	387	ARG	1	0.920	0.951	31.397	9.437	9.437	0.000	0.000	0.000	0.000
334	A	388	LEU	0	-0.004	-0.004	30.983	0.055	0.055	0.000	0.000	0.000	0.000
335	A	389	SER	0	-0.003	-0.014	27.570	-0.379	-0.379	0.000	0.000	0.000	0.000
336	A	390	VAL	0	0.003	0.001	26.127	0.174	0.174	0.000	0.000	0.000	0.000
337	A	391	GLY	0	0.032	0.025	25.182	-0.523	-0.523	0.000	0.000	0.000	0.000
338	A	392	ILE	0	-0.034	-0.058	21.028	-0.239	-0.239	0.000	0.000	0.000	0.000
339	A	393	GLU	-1	-0.769	-0.854	24.016	-11.033	-11.033	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.766	-0.855	25.420	-12.144	-12.144	0.000	0.000	0.000	0.000
341	A	395	ILE	0	0.006	0.006	26.852	0.361	0.361	0.000	0.000	0.000	0.000
342	A	396	GLU	-1	-0.900	-0.960	28.622	-9.949	-9.949	0.000	0.000	0.000	0.000
343	A	397	ASP	-1	-0.875	-0.940	31.321	-9.159	-9.159	0.000	0.000	0.000	0.000
344	A	398	LEU	0	-0.056	-0.018	28.367	0.264	0.264	0.000	0.000	0.000	0.000
345	A	399	LYS	1	0.790	0.870	30.612	9.645	9.645	0.000	0.000	0.000	0.000
346	A	400	GLU	-1	-0.914	-0.960	34.345	-7.505	-7.505	0.000	0.000	0.000	0.000
347	A	401	ASP	-1	-0.737	-0.856	35.951	-8.097	-8.097	0.000	0.000	0.000	0.000
348	A	402	ILE	0	-0.008	-0.009	33.908	0.215	0.215	0.000	0.000	0.000	0.000
349	A	403	LEU	0	0.016	-0.006	38.101	0.214	0.214	0.000	0.000	0.000	0.000
350	A	404	GLN	0	0.034	0.032	40.402	0.424	0.424	0.000	0.000	0.000	0.000
351	A	405	ALA	0	-0.056	-0.016	40.997	0.188	0.188	0.000	0.000	0.000	0.000
352	A	406	LEU	0	-0.049	-0.030	40.726	0.158	0.158	0.000	0.000	0.000	0.000
353	A	407	CYS	0	-0.123	-0.040	44.223	0.300	0.300	0.000	0.000	0.000	0.000

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