FMO DATABASE

FMODB ID: 4J3NN

Calculation Name: 5B58-T-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B58

Chain ID: T

ChEMBL ID:

UniProt ID: B4EKB4

Base Structure: X-ray

Registration Date: 2023-09-20

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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3081065.811421
FMO2-HF: Nuclear repulsion	2986361.896203
FMO2-HF: Total energy	-94703.915218
FMO2-MP2: Total energy	-94985.864816

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(T:41:ARG)

Summations of interaction energy for fragment #1(T:41: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.
-98.15	-102.717	68.323	-29.682	-34.076	-0.194

Interaction energy analysis for fragmet #1(T:41:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / 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	T	43	ILE	0	0.000	0.003	3.869	-0.455	1.215	-0.018	-0.794	-0.858	0.003
4	T	44	VAL	0	-0.016	-0.012	6.772	2.911	2.911	0.000	0.000	0.000	0.000
5	T	45	ILE	0	-0.033	-0.011	10.243	0.255	0.255	0.000	0.000	0.000	0.000
6	T	46	GLY	0	0.108	0.048	13.622	0.974	0.974	0.000	0.000	0.000	0.000
7	T	47	GLY	0	0.004	-0.018	15.892	-0.330	-0.330	0.000	0.000	0.000	0.000
8	T	48	ALA	0	0.029	0.011	16.560	-0.364	-0.364	0.000	0.000	0.000	0.000
9	T	49	LEU	0	0.018	0.020	13.867	0.366	0.366	0.000	0.000	0.000	0.000
10	T	50	ALA	0	0.029	0.018	12.336	-0.794	-0.794	0.000	0.000	0.000	0.000
11	T	51	GLU	-1	-0.837	-0.902	13.344	-14.337	-14.337	0.000	0.000	0.000	0.000
12	T	52	THR	0	-0.047	-0.040	15.345	0.626	0.626	0.000	0.000	0.000	0.000
13	T	53	ALA	0	0.029	0.017	10.373	0.285	0.285	0.000	0.000	0.000	0.000
14	T	54	PHE	0	-0.027	-0.020	10.428	-0.010	-0.010	0.000	0.000	0.000	0.000
15	T	55	ALA	0	-0.029	-0.010	13.558	0.557	0.557	0.000	0.000	0.000	0.000
16	T	56	LEU	0	-0.034	-0.004	12.863	0.917	0.917	0.000	0.000	0.000	0.000
17	T	57	GLY	0	0.016	0.001	13.347	0.733	0.733	0.000	0.000	0.000	0.000
18	T	58	GLY	0	-0.023	0.005	12.935	-0.353	-0.353	0.000	0.000	0.000	0.000
19	T	59	ALA	0	-0.003	-0.029	9.194	-0.634	-0.634	0.000	0.000	0.000	0.000
20	T	60	GLU	-1	-0.945	-0.980	7.243	-32.565	-32.565	0.000	0.000	0.000	0.000
21	T	61	THR	0	0.031	0.027	8.047	2.036	2.036	0.000	0.000	0.000	0.000
22	T	62	PRO	0	-0.008	-0.020	8.419	-1.207	-1.207	0.000	0.000	0.000	0.000
23	T	63	ARG	1	0.824	0.913	7.983	18.168	18.168	0.000	0.000	0.000	0.000
24	T	64	TYR	0	-0.007	0.007	4.056	-1.578	-1.441	-0.001	-0.019	-0.116	0.000
25	T	65	ARG	1	0.947	0.930	1.907	17.796	7.748	23.620	-6.687	-6.886	0.038
26	T	66	LEU	0	-0.003	0.011	2.638	-7.147	-5.742	1.027	-1.237	-1.194	-0.013
27	T	67	VAL	0	-0.057	-0.036	2.253	-3.167	-2.167	6.773	-2.033	-5.741	-0.006
28	T	68	GLY	0	0.010	-0.006	4.327	-3.333	-3.109	-0.001	-0.030	-0.193	0.000
29	T	69	ALA	0	-0.002	-0.011	6.770	0.875	0.875	0.000	0.000	0.000	0.000
30	T	70	ASP	-1	-0.694	-0.823	10.309	-18.987	-18.987	0.000	0.000	0.000	0.000
31	T	71	THR	0	-0.027	-0.035	13.575	-0.022	-0.022	0.000	0.000	0.000	0.000
32	T	72	THR	0	-0.055	-0.053	16.084	0.745	0.745	0.000	0.000	0.000	0.000
33	T	73	CYS	0	-0.036	0.019	14.324	0.489	0.489	0.000	0.000	0.000	0.000
34	T	74	THR	0	0.021	0.002	15.917	-0.740	-0.740	0.000	0.000	0.000	0.000
35	T	75	TYR	0	0.000	0.018	18.381	0.266	0.266	0.000	0.000	0.000	0.000
36	T	76	PRO	0	0.064	0.026	15.739	-0.411	-0.411	0.000	0.000	0.000	0.000
37	T	77	ASP	-1	-0.815	-0.925	16.688	-16.250	-16.250	0.000	0.000	0.000	0.000
38	T	78	ALA	0	-0.060	-0.023	12.846	-0.677	-0.677	0.000	0.000	0.000	0.000
39	T	79	ALA	0	0.060	0.031	12.269	-1.938	-1.938	0.000	0.000	0.000	0.000
40	T	80	LYS	1	0.825	0.904	12.870	14.577	14.577	0.000	0.000	0.000	0.000
41	T	81	ARG	1	0.952	0.964	11.566	20.005	20.005	0.000	0.000	0.000	0.000
42	T	82	LEU	0	-0.028	0.028	7.517	-1.516	-1.516	0.000	0.000	0.000	0.000
43	T	83	PRO	0	0.036	0.021	5.095	3.113	3.113	0.000	0.000	0.000	0.000
44	T	84	LYS	1	0.797	0.896	8.221	23.284	23.284	0.000	0.000	0.000	0.000
45	T	85	VAL	0	0.014	0.009	8.297	0.344	0.344	0.000	0.000	0.000	0.000
46	T	86	GLY	0	0.039	0.026	11.295	1.047	1.047	0.000	0.000	0.000	0.000
47	T	87	TYR	0	0.025	0.013	14.925	-0.552	-0.552	0.000	0.000	0.000	0.000
48	T	88	GLN	0	0.011	-0.007	16.468	-0.340	-0.340	0.000	0.000	0.000	0.000
49	T	89	ARG	1	0.931	0.969	17.504	12.949	12.949	0.000	0.000	0.000	0.000
50	T	90	ALA	0	-0.037	-0.017	18.411	0.727	0.727	0.000	0.000	0.000	0.000
51	T	91	LEU	0	0.007	0.014	13.007	-0.796	-0.796	0.000	0.000	0.000	0.000
52	T	92	SER	0	0.004	-0.004	14.056	0.502	0.502	0.000	0.000	0.000	0.000
53	T	93	ALA	0	0.026	0.008	12.340	-1.799	-1.799	0.000	0.000	0.000	0.000
54	T	94	GLU	-1	-0.760	-0.860	11.075	-22.445	-22.445	0.000	0.000	0.000	0.000
55	T	95	GLY	0	0.020	0.009	10.076	-2.271	-2.271	0.000	0.000	0.000	0.000
56	T	96	LEU	0	-0.016	0.000	8.105	-3.761	-3.761	0.000	0.000	0.000	0.000
57	T	97	LEU	0	0.039	0.007	6.535	-6.477	-6.477	0.000	0.000	0.000	0.000
58	T	98	SER	0	-0.043	-0.019	6.353	-5.104	-5.104	0.000	0.000	0.000	0.000
59	T	99	LEU	0	-0.019	-0.006	2.886	-5.985	-5.030	0.068	-0.349	-0.674	-0.002
60	T	100	ARG	1	0.873	0.946	1.761	4.591	4.203	17.055	-8.233	-8.434	-0.097
61	T	101	PRO	0	0.006	0.003	2.286	-26.038	-22.706	6.023	-4.136	-5.219	-0.051
62	T	102	ASP	-1	-0.860	-0.919	1.771	-59.281	-62.393	13.778	-6.123	-4.544	-0.066
63	T	103	LEU	0	0.002	-0.001	4.518	7.132	7.390	-0.001	-0.041	-0.217	0.000
64	T	104	VAL	0	-0.037	-0.023	5.964	-3.994	-3.994	0.000	0.000	0.000	0.000
65	T	105	LEU	0	-0.008	0.003	8.676	2.826	2.826	0.000	0.000	0.000	0.000
66	T	106	ALA	0	0.014	-0.005	11.162	-0.313	-0.313	0.000	0.000	0.000	0.000
67	T	107	SER	0	0.001	-0.032	14.296	0.637	0.637	0.000	0.000	0.000	0.000
68	T	108	ALA	0	0.054	0.026	17.836	-0.233	-0.233	0.000	0.000	0.000	0.000
69	T	109	GLU	-1	-0.930	-0.946	20.251	-13.770	-13.770	0.000	0.000	0.000	0.000
70	T	110	ALA	0	-0.030	-0.009	15.885	-0.123	-0.123	0.000	0.000	0.000	0.000
71	T	111	GLY	0	-0.019	0.002	17.851	0.526	0.526	0.000	0.000	0.000	0.000
72	T	112	PRO	0	0.040	0.013	18.052	-0.619	-0.619	0.000	0.000	0.000	0.000
73	T	113	PRO	0	0.055	0.000	19.407	-0.765	-0.765	0.000	0.000	0.000	0.000
74	T	114	THR	0	0.029	0.015	20.098	-0.514	-0.514	0.000	0.000	0.000	0.000
75	T	115	ALA	0	0.040	0.036	16.191	-0.344	-0.344	0.000	0.000	0.000	0.000
76	T	116	ILE	0	-0.005	-0.007	14.896	-1.196	-1.196	0.000	0.000	0.000	0.000
77	T	117	ALA	0	-0.012	-0.005	15.776	-0.647	-0.647	0.000	0.000	0.000	0.000
78	T	118	GLN	0	-0.030	-0.027	15.436	-1.136	-1.136	0.000	0.000	0.000	0.000
79	T	119	VAL	0	-0.006	-0.008	10.425	-0.701	-0.701	0.000	0.000	0.000	0.000
80	T	120	LYS	1	0.925	0.964	12.173	16.858	16.858	0.000	0.000	0.000	0.000
81	T	121	GLY	0	-0.009	0.006	14.232	0.152	0.152	0.000	0.000	0.000	0.000
82	T	122	ALA	0	-0.048	-0.022	11.826	0.466	0.466	0.000	0.000	0.000	0.000
83	T	123	GLY	0	-0.003	0.003	11.577	-1.210	-1.210	0.000	0.000	0.000	0.000
84	T	124	VAL	0	-0.041	-0.007	6.855	-1.003	-1.003	0.000	0.000	0.000	0.000
85	T	125	THR	0	0.036	0.023	8.695	3.280	3.280	0.000	0.000	0.000	0.000
86	T	126	VAL	0	-0.026	-0.031	9.543	-1.862	-1.862	0.000	0.000	0.000	0.000
87	T	127	THR	0	0.008	0.010	11.475	2.084	2.084	0.000	0.000	0.000	0.000
88	T	128	THR	0	-0.024	-0.022	13.588	-0.630	-0.630	0.000	0.000	0.000	0.000
89	T	129	PHE	0	-0.036	-0.015	13.143	0.592	0.592	0.000	0.000	0.000	0.000
90	T	130	ASP	-1	-0.800	-0.885	18.350	-11.644	-11.644	0.000	0.000	0.000	0.000
91	T	131	GLU	-1	-0.788	-0.868	21.954	-12.531	-12.531	0.000	0.000	0.000	0.000
92	T	132	ARG	1	0.815	0.889	24.595	11.222	11.222	0.000	0.000	0.000	0.000
93	T	133	HIS	0	-0.072	-0.037	27.240	0.595	0.595	0.000	0.000	0.000	0.000
94	T	134	ASP	-1	-0.761	-0.877	27.955	-9.865	-9.865	0.000	0.000	0.000	0.000
95	T	135	VAL	0	0.030	0.019	27.244	-0.405	-0.405	0.000	0.000	0.000	0.000
96	T	136	GLU	-1	-0.803	-0.858	25.897	-11.074	-11.074	0.000	0.000	0.000	0.000
97	T	137	SER	0	-0.042	-0.046	24.367	-0.644	-0.644	0.000	0.000	0.000	0.000
98	T	138	VAL	0	-0.005	0.001	22.011	-0.580	-0.580	0.000	0.000	0.000	0.000
99	T	139	ARG	1	0.846	0.885	21.293	10.127	10.127	0.000	0.000	0.000	0.000
100	T	140	ALA	0	0.025	0.032	21.204	-0.361	-0.361	0.000	0.000	0.000	0.000
101	T	141	LYS	1	0.792	0.888	17.904	12.983	12.983	0.000	0.000	0.000	0.000
102	T	142	ILE	0	0.000	-0.010	16.700	-0.869	-0.869	0.000	0.000	0.000	0.000
103	T	143	THR	0	-0.039	-0.040	16.724	-0.553	-0.553	0.000	0.000	0.000	0.000
104	T	144	GLY	0	0.035	0.027	16.305	-0.326	-0.326	0.000	0.000	0.000	0.000
105	T	145	VAL	0	-0.035	-0.025	11.421	-0.984	-0.984	0.000	0.000	0.000	0.000
106	T	146	ALA	0	0.003	0.007	11.808	-1.027	-1.027	0.000	0.000	0.000	0.000
107	T	147	GLN	0	-0.057	-0.023	13.015	0.429	0.429	0.000	0.000	0.000	0.000
108	T	148	ALA	0	-0.009	-0.004	10.403	-0.345	-0.345	0.000	0.000	0.000	0.000
109	T	149	LEU	0	-0.044	-0.023	6.842	-1.959	-1.959	0.000	0.000	0.000	0.000
110	T	150	ASP	-1	-0.837	-0.900	9.002	-16.902	-16.902	0.000	0.000	0.000	0.000
111	T	151	VAL	0	-0.009	-0.009	10.892	0.563	0.563	0.000	0.000	0.000	0.000
112	T	152	ARG	1	0.917	0.932	13.408	13.351	13.351	0.000	0.000	0.000	0.000
113	T	153	ASP	-1	-0.833	-0.901	16.696	-12.450	-12.450	0.000	0.000	0.000	0.000
114	T	154	ALA	0	0.034	0.021	15.300	0.488	0.488	0.000	0.000	0.000	0.000
115	T	155	GLY	0	0.033	-0.001	16.871	0.118	0.118	0.000	0.000	0.000	0.000
116	T	156	ALA	0	-0.034	-0.009	17.955	0.413	0.413	0.000	0.000	0.000	0.000
117	T	157	ALA	0	0.041	0.016	20.338	0.368	0.368	0.000	0.000	0.000	0.000
118	T	158	LEU	0	-0.064	-0.031	17.536	0.317	0.317	0.000	0.000	0.000	0.000
119	T	159	LEU	0	0.011	-0.004	20.873	0.321	0.321	0.000	0.000	0.000	0.000
120	T	160	GLN	0	0.001	-0.006	23.129	0.260	0.260	0.000	0.000	0.000	0.000
121	T	161	ARG	1	0.894	0.970	19.682	13.065	13.065	0.000	0.000	0.000	0.000
122	T	162	PHE	0	0.005	0.004	23.595	0.258	0.258	0.000	0.000	0.000	0.000
123	T	163	ASP	-1	-0.861	-0.947	25.697	-9.538	-9.538	0.000	0.000	0.000	0.000
124	T	164	ARG	1	0.847	0.938	28.402	8.759	8.759	0.000	0.000	0.000	0.000
125	T	165	ASP	-1	-0.850	-0.935	28.324	-9.729	-9.729	0.000	0.000	0.000	0.000
126	T	166	TRP	0	-0.050	-0.027	28.894	0.231	0.231	0.000	0.000	0.000	0.000
127	T	167	GLN	0	-0.056	-0.040	30.798	0.128	0.128	0.000	0.000	0.000	0.000
128	T	168	ALA	0	-0.005	-0.002	33.389	0.248	0.248	0.000	0.000	0.000	0.000
129	T	169	ALA	0	-0.027	-0.009	32.640	0.188	0.188	0.000	0.000	0.000	0.000
130	T	170	ARG	1	0.893	0.951	33.873	8.795	8.795	0.000	0.000	0.000	0.000
131	T	171	ASP	-1	-0.773	-0.882	36.820	-7.710	-7.710	0.000	0.000	0.000	0.000
132	T	172	ALA	0	-0.032	-0.019	37.617	0.216	0.216	0.000	0.000	0.000	0.000
133	T	173	VAL	0	-0.040	-0.021	37.123	0.169	0.169	0.000	0.000	0.000	0.000
134	T	174	ALA	0	-0.035	-0.019	40.055	0.179	0.179	0.000	0.000	0.000	0.000
135	T	175	ALA	0	-0.026	0.001	42.563	0.192	0.192	0.000	0.000	0.000	0.000
136	T	176	ARG	1	0.899	0.945	43.856	6.677	6.677	0.000	0.000	0.000	0.000
137	T	177	VAL	0	0.057	0.052	43.818	-0.184	-0.184	0.000	0.000	0.000	0.000
138	T	178	PRO	0	0.000	0.002	41.666	0.141	0.141	0.000	0.000	0.000	0.000
139	T	179	GLY	0	0.024	0.001	44.588	0.061	0.061	0.000	0.000	0.000	0.000
140	T	180	GLY	0	-0.081	-0.025	47.872	0.143	0.143	0.000	0.000	0.000	0.000
141	T	181	ALA	0	0.010	0.012	49.276	0.150	0.150	0.000	0.000	0.000	0.000
142	T	182	GLN	0	-0.004	-0.015	49.111	-0.045	-0.045	0.000	0.000	0.000	0.000
143	T	183	PRO	0	-0.013	-0.015	44.106	-0.018	-0.018	0.000	0.000	0.000	0.000
144	T	184	PRO	0	0.019	0.038	44.001	0.019	0.019	0.000	0.000	0.000	0.000
145	T	185	ARG	1	0.837	0.907	44.123	6.518	6.518	0.000	0.000	0.000	0.000
146	T	186	VAL	0	0.014	0.000	39.186	0.025	0.025	0.000	0.000	0.000	0.000
147	T	187	LEU	0	0.024	0.010	40.657	-0.062	-0.062	0.000	0.000	0.000	0.000
148	T	188	PHE	0	0.000	0.000	31.840	-0.060	-0.060	0.000	0.000	0.000	0.000
149	T	189	VAL	0	0.010	-0.003	36.359	0.054	0.054	0.000	0.000	0.000	0.000
150	T	190	LEU	0	-0.032	-0.022	29.503	-0.206	-0.206	0.000	0.000	0.000	0.000
151	T	191	ASN	0	-0.026	-0.029	31.231	-0.053	-0.053	0.000	0.000	0.000	0.000
152	T	192	HIS	0	0.071	0.015	34.237	0.049	0.049	0.000	0.000	0.000	0.000
153	T	193	THR	0	-0.008	0.008	36.193	-0.229	-0.229	0.000	0.000	0.000	0.000
154	T	194	GLY	0	0.015	0.004	37.846	0.252	0.252	0.000	0.000	0.000	0.000
155	T	195	THR	0	0.002	-0.006	39.839	-0.049	-0.049	0.000	0.000	0.000	0.000
156	T	196	GLN	0	-0.028	-0.018	41.386	0.067	0.067	0.000	0.000	0.000	0.000
157	T	197	ALA	0	0.029	0.022	39.103	-0.222	-0.222	0.000	0.000	0.000	0.000
158	T	198	LEU	0	-0.009	0.005	33.447	0.107	0.107	0.000	0.000	0.000	0.000
159	T	199	VAL	0	0.023	-0.005	36.675	-0.155	-0.155	0.000	0.000	0.000	0.000
160	T	200	ALA	0	-0.019	-0.014	34.910	-0.105	-0.105	0.000	0.000	0.000	0.000
161	T	201	GLY	0	0.049	0.036	36.533	0.247	0.247	0.000	0.000	0.000	0.000
162	T	202	GLN	0	-0.012	-0.032	36.552	-0.073	-0.073	0.000	0.000	0.000	0.000
163	T	203	ARG	1	0.849	0.886	33.284	8.478	8.478	0.000	0.000	0.000	0.000
164	T	204	THR	0	0.007	0.010	31.420	-0.266	-0.266	0.000	0.000	0.000	0.000
165	T	205	ALA	0	0.070	0.036	28.015	0.177	0.177	0.000	0.000	0.000	0.000
166	T	206	ALA	0	0.042	0.013	30.097	0.138	0.138	0.000	0.000	0.000	0.000
167	T	207	ASP	-1	-0.790	-0.868	32.947	-8.182	-8.182	0.000	0.000	0.000	0.000
168	T	208	ALA	0	-0.006	-0.007	31.725	0.214	0.214	0.000	0.000	0.000	0.000
169	T	209	MET	0	-0.010	0.000	29.936	0.148	0.148	0.000	0.000	0.000	0.000
170	T	210	ILE	0	-0.035	-0.009	33.250	0.150	0.150	0.000	0.000	0.000	0.000
171	T	211	ARG	1	0.858	0.927	34.640	8.785	8.785	0.000	0.000	0.000	0.000
172	T	212	TYR	0	-0.112	-0.086	31.261	0.260	0.260	0.000	0.000	0.000	0.000
173	T	213	ALA	0	0.007	0.008	35.911	0.061	0.061	0.000	0.000	0.000	0.000
174	T	214	GLY	0	0.033	0.014	37.310	0.168	0.168	0.000	0.000	0.000	0.000
175	T	215	ALA	0	-0.025	-0.014	40.139	0.230	0.230	0.000	0.000	0.000	0.000
176	T	216	ARG	1	0.891	0.939	41.171	6.721	6.721	0.000	0.000	0.000	0.000
177	T	217	ASN	0	-0.048	-0.030	38.654	0.130	0.130	0.000	0.000	0.000	0.000
178	T	218	ALA	0	-0.005	-0.003	41.252	0.165	0.165	0.000	0.000	0.000	0.000
179	T	219	MET	0	-0.005	0.007	40.937	0.218	0.218	0.000	0.000	0.000	0.000
180	T	220	GLN	0	-0.013	-0.023	42.281	0.035	0.035	0.000	0.000	0.000	0.000
181	T	221	GLY	0	0.043	0.030	43.551	0.116	0.116	0.000	0.000	0.000	0.000
182	T	222	PHE	0	-0.010	0.003	39.441	0.040	0.040	0.000	0.000	0.000	0.000
183	T	223	ASP	-1	-0.778	-0.848	36.655	-8.461	-8.461	0.000	0.000	0.000	0.000
184	T	224	HIS	0	-0.038	-0.035	32.490	0.048	0.048	0.000	0.000	0.000	0.000
185	T	225	TYR	0	0.025	0.008	30.892	0.103	0.103	0.000	0.000	0.000	0.000
186	T	226	LYS	1	0.864	0.925	35.552	8.362	8.362	0.000	0.000	0.000	0.000
187	T	227	PRO	0	0.009	0.018	38.316	-0.046	-0.046	0.000	0.000	0.000	0.000
188	T	228	LEU	0	-0.019	0.009	40.242	0.132	0.132	0.000	0.000	0.000	0.000
189	T	229	THR	0	0.006	-0.020	42.885	-0.014	-0.014	0.000	0.000	0.000	0.000
190	T	230	THR	0	-0.013	-0.022	46.541	0.017	0.017	0.000	0.000	0.000	0.000
191	T	231	GLU	-1	-0.760	-0.858	49.307	-6.472	-6.472	0.000	0.000	0.000	0.000
192	T	232	ALA	0	-0.014	0.001	46.265	0.033	0.033	0.000	0.000	0.000	0.000
193	T	233	LEU	0	-0.018	-0.005	45.433	-0.036	-0.036	0.000	0.000	0.000	0.000
194	T	234	ALA	0	-0.009	-0.011	47.753	0.022	0.022	0.000	0.000	0.000	0.000
195	T	235	ALA	0	-0.019	-0.010	50.073	0.067	0.067	0.000	0.000	0.000	0.000
196	T	236	ALA	0	-0.015	-0.001	45.749	0.008	0.008	0.000	0.000	0.000	0.000
197	T	237	ALA	0	0.001	0.016	47.757	-0.046	-0.046	0.000	0.000	0.000	0.000
198	T	238	PRO	0	-0.005	-0.005	44.958	0.016	0.016	0.000	0.000	0.000	0.000
199	T	239	ASP	-1	-0.792	-0.886	46.545	-6.452	-6.452	0.000	0.000	0.000	0.000
200	T	240	VAL	0	-0.037	-0.027	41.807	0.045	0.045	0.000	0.000	0.000	0.000
201	T	241	VAL	0	0.002	0.013	40.571	-0.071	-0.071	0.000	0.000	0.000	0.000
202	T	242	LEU	0	-0.013	-0.009	35.103	-0.034	-0.034	0.000	0.000	0.000	0.000
203	T	243	ILE	0	-0.022	0.008	34.610	0.012	0.012	0.000	0.000	0.000	0.000
204	T	244	SER	0	0.050	0.023	29.847	0.055	0.055	0.000	0.000	0.000	0.000
205	T	245	ASP	-1	-0.834	-0.917	30.033	-9.604	-9.604	0.000	0.000	0.000	0.000
206	T	246	GLU	-1	-0.815	-0.917	26.115	-11.543	-11.543	0.000	0.000	0.000	0.000
207	T	247	GLY	0	0.000	0.002	29.758	0.124	0.124	0.000	0.000	0.000	0.000
208	T	248	LEU	0	-0.021	-0.017	32.683	0.281	0.281	0.000	0.000	0.000	0.000
209	T	249	ALA	0	-0.010	-0.009	31.457	0.254	0.254	0.000	0.000	0.000	0.000
210	T	250	ALA	0	-0.041	-0.017	31.722	0.184	0.184	0.000	0.000	0.000	0.000
211	T	251	VAL	0	-0.049	-0.017	33.612	0.165	0.165	0.000	0.000	0.000	0.000
212	T	252	GLY	0	0.022	0.016	36.533	0.257	0.257	0.000	0.000	0.000	0.000
213	T	253	GLY	0	-0.004	0.002	37.693	0.196	0.196	0.000	0.000	0.000	0.000
214	T	254	HIS	0	0.042	-0.009	38.741	0.183	0.183	0.000	0.000	0.000	0.000
215	T	255	ALA	0	-0.021	-0.012	41.556	0.125	0.125	0.000	0.000	0.000	0.000
216	T	256	ALA	0	0.054	0.037	41.142	0.171	0.171	0.000	0.000	0.000	0.000
217	T	257	LEU	0	0.017	0.012	38.975	0.061	0.061	0.000	0.000	0.000	0.000
218	T	258	LEU	0	-0.058	-0.031	42.216	0.122	0.122	0.000	0.000	0.000	0.000
219	T	259	ALA	0	-0.040	-0.012	45.728	0.166	0.166	0.000	0.000	0.000	0.000
220	T	260	THR	0	-0.020	0.022	42.866	-0.011	-0.011	0.000	0.000	0.000	0.000
221	T	261	PRO	0	0.008	-0.009	45.411	0.119	0.119	0.000	0.000	0.000	0.000
222	T	262	GLY	0	0.050	0.027	47.600	-0.069	-0.069	0.000	0.000	0.000	0.000
223	T	263	PHE	0	0.012	0.002	42.053	0.048	0.048	0.000	0.000	0.000	0.000
224	T	264	GLY	0	0.050	0.033	47.794	0.043	0.043	0.000	0.000	0.000	0.000
225	T	265	ALA	0	-0.026	-0.004	50.688	0.108	0.108	0.000	0.000	0.000	0.000
226	T	266	THR	0	0.012	0.003	48.373	0.071	0.071	0.000	0.000	0.000	0.000
227	T	267	PRO	0	-0.006	-0.016	50.260	0.066	0.066	0.000	0.000	0.000	0.000
228	T	268	ALA	0	0.021	0.018	46.089	0.035	0.035	0.000	0.000	0.000	0.000
229	T	269	GLY	0	-0.002	0.007	48.203	-0.040	-0.040	0.000	0.000	0.000	0.000
230	T	270	ARG	1	0.846	0.913	49.539	5.932	5.932	0.000	0.000	0.000	0.000
231	T	271	ALA	0	-0.033	-0.007	49.568	0.061	0.061	0.000	0.000	0.000	0.000
232	T	272	ARG	1	0.924	0.958	47.928	6.491	6.491	0.000	0.000	0.000	0.000
233	T	273	ARG	1	0.870	0.925	44.451	6.552	6.552	0.000	0.000	0.000	0.000
234	T	274	VAL	0	-0.003	-0.008	39.817	-0.068	-0.068	0.000	0.000	0.000	0.000
235	T	275	VAL	0	-0.004	0.002	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
236	T	276	SER	0	-0.028	-0.033	34.420	0.047	0.047	0.000	0.000	0.000	0.000
237	T	277	LEU	0	-0.003	-0.007	30.591	0.087	0.087	0.000	0.000	0.000	0.000
238	T	278	ASP	-1	-0.829	-0.896	25.094	-12.766	-12.766	0.000	0.000	0.000	0.000
239	T	279	ALA	0	0.049	0.004	26.264	0.068	0.068	0.000	0.000	0.000	0.000
240	T	280	LEU	0	-0.077	-0.017	19.458	0.022	0.022	0.000	0.000	0.000	0.000
241	T	281	PHE	0	-0.065	-0.045	23.845	-0.015	-0.015	0.000	0.000	0.000	0.000
242	T	282	LEU	0	-0.028	-0.009	25.628	0.218	0.218	0.000	0.000	0.000	0.000
243	T	283	LEU	0	-0.009	-0.020	26.648	0.300	0.300	0.000	0.000	0.000	0.000
244	T	284	GLY	0	0.007	0.009	22.728	-0.076	-0.076	0.000	0.000	0.000	0.000
245	T	285	PHE	0	-0.021	-0.007	22.459	-0.288	-0.288	0.000	0.000	0.000	0.000
246	T	286	GLY	0	0.097	0.053	20.859	-0.466	-0.466	0.000	0.000	0.000	0.000
247	T	287	PRO	0	0.013	-0.001	18.763	0.684	0.684	0.000	0.000	0.000	0.000
248	T	288	ARG	1	0.846	0.895	21.750	13.849	13.849	0.000	0.000	0.000	0.000
249	T	289	LEU	0	0.003	0.018	24.336	0.430	0.430	0.000	0.000	0.000	0.000
250	T	290	PRO	0	0.046	0.028	26.635	0.358	0.358	0.000	0.000	0.000	0.000
251	T	291	LEU	0	0.032	0.031	27.427	0.374	0.374	0.000	0.000	0.000	0.000
252	T	292	ALA	0	0.009	0.019	27.551	0.298	0.298	0.000	0.000	0.000	0.000
253	T	293	VAL	0	0.013	0.000	29.614	0.286	0.286	0.000	0.000	0.000	0.000
254	T	294	THR	0	0.019	-0.006	32.485	0.363	0.363	0.000	0.000	0.000	0.000
255	T	295	THR	0	-0.058	-0.044	31.940	0.333	0.333	0.000	0.000	0.000	0.000
256	T	296	LEU	0	-0.027	-0.002	33.597	0.164	0.164	0.000	0.000	0.000	0.000
257	T	297	HIS	0	-0.013	-0.009	35.235	0.053	0.053	0.000	0.000	0.000	0.000
258	T	298	ARG	1	0.914	0.979	34.299	8.820	8.820	0.000	0.000	0.000	0.000
259	T	299	ARG	1	0.962	0.967	34.200	9.232	9.232	0.000	0.000	0.000	0.000
260	T	300	LEU	0	-0.023	-0.013	38.706	0.165	0.165	0.000	0.000	0.000	0.000
261	T	301	SER	0	-0.014	-0.030	41.038	0.265	0.265	0.000	0.000	0.000	0.000
262	T	302	ASP	-1	-0.927	-0.967	40.426	-7.534	-7.534	0.000	0.000	0.000	0.000
263	T	303	ALA	0	-0.027	-0.014	42.638	0.167	0.167	0.000	0.000	0.000	0.000
264	T	304	LEU	0	-0.079	-0.027	44.418	0.160	0.160	0.000	0.000	0.000	0.000
265	T	305	ALA	0	-0.007	0.018	46.971	0.198	0.198	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:41:ARG)