FMO DATABASE

FMODB ID: KG6R3

Calculation Name: 5H5V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5V

Chain ID: A

ChEMBL ID:

UniProt ID: P24216

Base Structure: X-ray

Registration Date: 2023-09-24

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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4036082.36971
FMO2-HF: Nuclear repulsion	3909362.1833
FMO2-HF: Total energy	-126720.18641
FMO2-MP2: Total energy	-127092.516214

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:44:LEU)

Summations of interaction energy for fragment #1(A:44:LEU)

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.
-11.828	-4.258	5.195	-3.915	-8.847	-0.009

Interaction energy analysis for fragmet #1(A:44:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.017

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	46	ALA	0	0.033	0.012	3.156	-3.848	-1.673	0.031	-0.968	-1.238	0.003
4	A	47	TYR	0	0.029	-0.003	2.428	-1.941	-0.368	0.768	-0.769	-1.571	0.000
5	A	48	GLY	0	0.005	0.007	4.420	0.071	0.257	-0.001	-0.044	-0.140	0.000
6	A	49	THR	0	-0.017	-0.007	5.909	0.164	0.164	0.000	0.000	0.000	0.000
7	A	50	LEU	0	0.020	0.016	7.980	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	51	LYS	1	1.010	1.010	8.336	0.497	0.497	0.000	0.000	0.000	0.000
9	A	52	SER	0	0.040	0.035	10.022	0.004	0.004	0.000	0.000	0.000	0.000
10	A	53	ALA	0	0.013	0.034	12.396	0.010	0.010	0.000	0.000	0.000	0.000
11	A	54	LEU	0	0.025	-0.011	12.068	0.004	0.004	0.000	0.000	0.000	0.000
12	A	55	THR	0	-0.019	-0.023	13.213	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	56	THR	0	-0.037	-0.038	15.734	0.015	0.015	0.000	0.000	0.000	0.000
14	A	57	PHE	0	0.016	0.001	17.780	0.006	0.006	0.000	0.000	0.000	0.000
15	A	58	GLN	0	0.034	0.016	17.778	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	59	THR	0	-0.027	-0.001	19.764	0.001	0.001	0.000	0.000	0.000	0.000
17	A	60	ALA	0	0.035	0.018	22.017	0.003	0.003	0.000	0.000	0.000	0.000
18	A	61	ASN	0	-0.008	-0.018	23.038	0.009	0.009	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.040	-0.026	23.119	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	63	ALA	0	-0.054	-0.016	25.710	0.002	0.002	0.000	0.000	0.000	0.000
21	A	64	LEU	0	0.026	0.008	27.825	0.003	0.003	0.000	0.000	0.000	0.000
22	A	65	SER	0	-0.068	-0.031	28.273	0.000	0.000	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.935	0.970	28.666	0.052	0.052	0.000	0.000	0.000	0.000
24	A	67	ALA	0	0.063	0.018	33.202	0.004	0.004	0.000	0.000	0.000	0.000
25	A	68	ASP	-1	-0.822	-0.914	36.562	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	69	LEU	0	-0.065	-0.028	32.756	0.003	0.003	0.000	0.000	0.000	0.000
27	A	70	PHE	0	-0.075	-0.048	34.396	0.004	0.004	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.034	-0.019	39.636	0.001	0.001	0.000	0.000	0.000	0.000
29	A	72	ALA	0	-0.009	0.015	40.218	0.000	0.000	0.000	0.000	0.000	0.000
30	A	73	THR	0	0.005	-0.009	42.286	0.002	0.002	0.000	0.000	0.000	0.000
31	A	74	SER	0	-0.015	0.011	45.060	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	75	THR	0	0.014	-0.031	46.715	0.000	0.000	0.000	0.000	0.000	0.000
33	A	76	THR	0	-0.041	-0.022	49.992	0.002	0.002	0.000	0.000	0.000	0.000
34	A	77	SER	0	0.002	-0.005	52.996	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	78	SER	0	-0.007	-0.005	55.966	0.001	0.001	0.000	0.000	0.000	0.000
36	A	79	THR	0	-0.013	-0.017	58.571	0.000	0.000	0.000	0.000	0.000	0.000
37	A	80	THR	0	0.011	0.009	57.271	0.000	0.000	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.021	0.019	57.835	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	82	PHE	0	0.061	0.031	56.321	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	83	SER	0	-0.023	-0.002	51.847	0.001	0.001	0.000	0.000	0.000	0.000
41	A	84	ALA	0	0.071	0.030	50.940	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	85	THR	0	-0.034	0.019	45.275	0.001	0.001	0.000	0.000	0.000	0.000
43	A	86	THR	0	0.000	-0.004	45.877	0.000	0.000	0.000	0.000	0.000	0.000
44	A	87	ALA	0	-0.008	0.006	42.329	0.000	0.000	0.000	0.000	0.000	0.000
45	A	88	GLY	0	0.011	0.006	41.733	0.002	0.002	0.000	0.000	0.000	0.000
46	A	89	ASN	0	-0.041	-0.038	41.929	0.001	0.001	0.000	0.000	0.000	0.000
47	A	90	ALA	0	0.055	0.054	45.337	0.000	0.000	0.000	0.000	0.000	0.000
48	A	91	ILE	0	0.017	0.007	48.160	0.001	0.001	0.000	0.000	0.000	0.000
49	A	92	ALA	0	-0.003	0.010	50.497	0.001	0.001	0.000	0.000	0.000	0.000
50	A	93	GLY	0	0.011	0.001	52.150	0.000	0.000	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.916	0.956	55.537	0.003	0.003	0.000	0.000	0.000	0.000
52	A	95	TYR	0	-0.020	-0.024	53.788	0.000	0.000	0.000	0.000	0.000	0.000
53	A	96	THR	0	0.001	-0.006	58.919	0.000	0.000	0.000	0.000	0.000	0.000
54	A	97	ILE	0	-0.033	-0.008	57.236	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	98	SER	0	-0.037	-0.003	61.831	0.001	0.001	0.000	0.000	0.000	0.000
56	A	99	VAL	0	0.042	0.000	60.867	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	100	THR	0	-0.036	-0.022	64.100	0.001	0.001	0.000	0.000	0.000	0.000
58	A	101	HIS	0	0.042	0.024	65.509	0.000	0.000	0.000	0.000	0.000	0.000
59	A	102	LEU	0	0.017	0.021	60.168	0.000	0.000	0.000	0.000	0.000	0.000
60	A	103	ALA	0	-0.022	-0.012	59.099	0.000	0.000	0.000	0.000	0.000	0.000
61	A	104	GLN	0	-0.036	-0.023	60.914	0.001	0.001	0.000	0.000	0.000	0.000
62	A	105	ALA	0	0.038	0.012	59.290	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.017	0.027	61.427	0.000	0.000	0.000	0.000	0.000	0.000
64	A	107	THR	0	0.011	-0.013	62.969	0.000	0.000	0.000	0.000	0.000	0.000
65	A	108	LEU	0	-0.038	-0.005	65.190	0.001	0.001	0.000	0.000	0.000	0.000
66	A	109	THR	0	0.015	-0.024	66.980	0.000	0.000	0.000	0.000	0.000	0.000
67	A	110	THR	0	0.028	0.017	69.525	0.000	0.000	0.000	0.000	0.000	0.000
68	A	111	ARG	1	0.913	0.956	71.955	0.011	0.011	0.000	0.000	0.000	0.000
69	A	112	THR	0	-0.041	-0.011	75.298	0.000	0.000	0.000	0.000	0.000	0.000
70	A	113	THR	0	-0.052	-0.050	74.012	0.000	0.000	0.000	0.000	0.000	0.000
71	A	114	ARG	1	0.852	0.915	72.520	0.011	0.011	0.000	0.000	0.000	0.000
72	A	115	ASP	-1	-0.766	-0.882	73.914	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	116	ASP	-1	-0.825	-0.868	71.496	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	117	THR	0	0.007	-0.009	66.561	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	118	LYS	1	0.824	0.905	63.866	0.012	0.012	0.000	0.000	0.000	0.000
76	A	119	THR	0	-0.020	-0.027	68.688	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	120	ALA	0	-0.077	-0.031	70.561	0.000	0.000	0.000	0.000	0.000	0.000
78	A	121	ILE	0	-0.015	-0.016	70.628	0.000	0.000	0.000	0.000	0.000	0.000
79	A	122	ALA	0	-0.008	0.017	71.323	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	THR	0	-0.028	-0.023	72.975	0.000	0.000	0.000	0.000	0.000	0.000
81	A	124	SER	0	-0.067	-0.043	73.338	0.000	0.000	0.000	0.000	0.000	0.000
82	A	125	ASP	-1	-0.894	-0.943	68.203	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	126	SER	0	-0.059	-0.026	68.092	0.000	0.000	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.824	0.888	63.864	0.022	0.022	0.000	0.000	0.000	0.000
85	A	128	LEU	0	0.018	0.019	63.199	0.001	0.001	0.000	0.000	0.000	0.000
86	A	129	THR	0	-0.001	-0.004	63.601	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.011	-0.005	60.082	0.001	0.001	0.000	0.000	0.000	0.000
88	A	131	GLN	0	-0.030	-0.035	61.729	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	132	GLN	0	-0.030	0.000	57.074	0.001	0.001	0.000	0.000	0.000	0.000
90	A	133	GLY	0	0.067	0.039	61.786	0.000	0.000	0.000	0.000	0.000	0.000
91	A	134	GLY	0	-0.010	-0.034	60.275	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	135	ASP	-1	-0.955	-0.970	59.075	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.782	0.902	56.400	0.021	0.021	0.000	0.000	0.000	0.000
94	A	137	ASP	-1	-0.897	-0.947	56.479	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	138	PRO	0	-0.057	-0.022	58.669	0.000	0.000	0.000	0.000	0.000	0.000
96	A	139	ILE	0	-0.005	-0.002	55.703	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	140	THR	0	-0.030	-0.026	59.409	0.001	0.001	0.000	0.000	0.000	0.000
98	A	141	ILE	0	-0.039	-0.023	59.033	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	142	ASP	-1	-0.820	-0.891	60.996	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	143	ILE	0	-0.034	-0.018	62.192	0.000	0.000	0.000	0.000	0.000	0.000
101	A	144	SER	0	-0.002	-0.010	64.505	0.001	0.001	0.000	0.000	0.000	0.000
102	A	145	ALA	0	0.077	0.026	66.435	0.000	0.000	0.000	0.000	0.000	0.000
103	A	146	ALA	0	0.008	-0.003	66.775	0.000	0.000	0.000	0.000	0.000	0.000
104	A	147	ASN	0	-0.076	-0.021	62.271	0.000	0.000	0.000	0.000	0.000	0.000
105	A	148	SER	0	0.067	0.025	65.324	0.000	0.000	0.000	0.000	0.000	0.000
106	A	149	SER	0	0.020	0.034	66.510	0.000	0.000	0.000	0.000	0.000	0.000
107	A	150	LEU	0	0.032	0.014	66.354	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	151	SER	0	-0.046	-0.052	62.911	0.000	0.000	0.000	0.000	0.000	0.000
109	A	152	GLY	0	0.005	0.021	62.037	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	153	ILE	0	0.058	0.020	62.064	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	154	ARG	1	0.822	0.888	59.386	0.016	0.016	0.000	0.000	0.000	0.000
112	A	155	ASP	-1	-0.851	-0.905	57.737	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	156	ALA	0	-0.009	0.011	57.320	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	157	ILE	0	0.026	0.004	58.084	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	158	ASN	0	-0.002	-0.008	55.135	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	159	ASN	0	-0.102	-0.062	53.061	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	160	ALA	0	-0.002	0.012	53.032	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.866	0.938	47.005	0.030	0.030	0.000	0.000	0.000	0.000
119	A	162	ALA	0	0.080	0.037	52.947	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	163	GLY	0	0.005	0.007	54.230	0.001	0.001	0.000	0.000	0.000	0.000
121	A	164	VAL	0	-0.010	0.000	55.175	0.001	0.001	0.000	0.000	0.000	0.000
122	A	165	SER	0	-0.019	-0.018	55.838	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	166	ALA	0	-0.028	-0.004	57.890	0.001	0.001	0.000	0.000	0.000	0.000
124	A	167	SER	0	-0.049	-0.034	59.522	0.000	0.000	0.000	0.000	0.000	0.000
125	A	168	ILE	0	-0.001	-0.011	61.825	0.000	0.000	0.000	0.000	0.000	0.000
126	A	169	ILE	0	0.022	0.015	64.586	0.000	0.000	0.000	0.000	0.000	0.000
127	A	170	ASN	0	-0.021	-0.014	66.991	0.000	0.000	0.000	0.000	0.000	0.000
128	A	171	VAL	0	-0.010	-0.010	69.306	0.000	0.000	0.000	0.000	0.000	0.000
129	A	172	GLY	0	0.028	0.027	72.091	0.000	0.000	0.000	0.000	0.000	0.000
130	A	173	ASN	0	-0.043	-0.038	74.110	0.000	0.000	0.000	0.000	0.000	0.000
131	A	174	GLY	0	-0.020	0.000	73.605	0.000	0.000	0.000	0.000	0.000	0.000
132	A	175	GLU	-1	-0.829	-0.874	73.975	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	176	TYR	0	-0.066	-0.042	68.039	0.000	0.000	0.000	0.000	0.000	0.000
134	A	177	ARG	1	0.895	0.937	69.740	0.010	0.010	0.000	0.000	0.000	0.000
135	A	178	LEU	0	-0.026	0.000	64.164	0.000	0.000	0.000	0.000	0.000	0.000
136	A	179	SER	0	-0.019	-0.018	64.727	0.000	0.000	0.000	0.000	0.000	0.000
137	A	180	VAL	0	0.028	-0.004	61.793	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	181	THR	0	0.017	0.027	59.614	0.001	0.001	0.000	0.000	0.000	0.000
139	A	182	SER	0	0.033	0.025	59.199	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	183	ASN	0	-0.030	-0.019	53.101	0.001	0.001	0.000	0.000	0.000	0.000
141	A	184	ASP	-1	-0.900	-0.926	52.990	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	185	THR	0	-0.076	-0.063	56.005	0.001	0.001	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.077	0.034	58.304	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	187	LEU	0	-0.077	-0.048	61.011	0.000	0.000	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.829	-0.888	58.691	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	189	ASN	0	-0.003	-0.004	56.981	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	190	ALA	0	-0.016	0.008	60.489	0.000	0.000	0.000	0.000	0.000	0.000
148	A	191	MET	0	-0.061	-0.038	62.179	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	192	THR	0	-0.006	0.007	64.665	0.001	0.001	0.000	0.000	0.000	0.000
150	A	193	LEU	0	-0.055	-0.025	64.231	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	194	SER	0	0.024	0.013	67.521	0.001	0.001	0.000	0.000	0.000	0.000
152	A	195	VAL	0	0.016	0.003	68.016	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	196	SER	0	-0.008	0.005	69.710	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	GLY	0	0.015	-0.012	70.536	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	198	ASP	-1	-0.767	-0.895	72.874	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	199	ASP	-1	-0.878	-0.937	74.426	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	200	ALA	0	-0.015	-0.006	76.251	0.000	0.000	0.000	0.000	0.000	0.000
158	A	201	LEU	0	-0.016	-0.002	68.573	0.000	0.000	0.000	0.000	0.000	0.000
159	A	202	GLN	0	0.092	0.038	72.373	0.000	0.000	0.000	0.000	0.000	0.000
160	A	203	SER	0	-0.043	-0.026	73.570	0.000	0.000	0.000	0.000	0.000	0.000
161	A	204	PHE	0	-0.077	-0.034	70.404	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	MET	0	-0.022	-0.020	65.504	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	GLY	0	0.001	0.024	69.737	0.000	0.000	0.000	0.000	0.000	0.000
164	A	207	TYR	0	-0.062	-0.051	69.117	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	ASP	-1	-0.747	-0.867	70.212	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	209	ALA	0	-0.002	0.015	71.620	0.001	0.001	0.000	0.000	0.000	0.000
167	A	210	SER	0	-0.089	-0.062	73.381	0.001	0.001	0.000	0.000	0.000	0.000
168	A	211	ALA	0	-0.018	-0.003	75.635	0.000	0.000	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.029	-0.016	77.457	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	SER	0	-0.036	-0.024	79.694	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	ASN	0	0.000	0.005	74.463	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	215	GLY	0	0.074	0.045	74.706	0.000	0.000	0.000	0.000	0.000	0.000
173	A	216	MET	0	-0.061	-0.021	67.652	0.001	0.001	0.000	0.000	0.000	0.000
174	A	217	GLU	-1	-0.896	-0.939	72.007	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.007	-0.020	69.363	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	SER	0	-0.044	0.001	68.202	0.000	0.000	0.000	0.000	0.000	0.000
177	A	220	VAL	0	0.028	0.018	64.884	0.001	0.001	0.000	0.000	0.000	0.000
178	A	221	ALA	0	0.010	0.003	67.155	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	222	ALA	0	0.034	0.018	64.196	0.000	0.000	0.000	0.000	0.000	0.000
180	A	223	GLN	0	-0.037	-0.022	64.190	0.001	0.001	0.000	0.000	0.000	0.000
181	A	224	ASN	0	0.030	0.010	62.245	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	225	ALA	0	0.016	0.018	59.997	0.001	0.001	0.000	0.000	0.000	0.000
183	A	226	GLN	0	-0.070	-0.056	61.979	0.000	0.000	0.000	0.000	0.000	0.000
184	A	227	LEU	0	0.003	0.003	58.809	0.001	0.001	0.000	0.000	0.000	0.000
185	A	228	THR	0	-0.014	-0.009	63.461	0.000	0.000	0.000	0.000	0.000	0.000
186	A	229	VAL	0	0.021	0.012	57.996	0.001	0.001	0.000	0.000	0.000	0.000
187	A	230	ASN	0	-0.011	-0.014	59.731	0.000	0.000	0.000	0.000	0.000	0.000
188	A	231	ASN	0	-0.050	-0.030	63.015	0.000	0.000	0.000	0.000	0.000	0.000
189	A	232	VAL	0	0.014	0.022	62.469	0.000	0.000	0.000	0.000	0.000	0.000
190	A	233	ALA	0	-0.017	-0.012	63.569	0.000	0.000	0.000	0.000	0.000	0.000
191	A	234	ILE	0	0.003	-0.002	58.727	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	235	GLU	-1	-0.817	-0.879	62.260	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	236	ASN	0	-0.031	-0.042	55.683	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	237	SER	0	0.055	0.023	56.908	0.001	0.001	0.000	0.000	0.000	0.000
195	A	238	SER	0	0.023	0.032	53.119	0.001	0.001	0.000	0.000	0.000	0.000
196	A	239	ASN	0	0.044	0.015	55.898	0.001	0.001	0.000	0.000	0.000	0.000
197	A	240	THR	0	-0.053	-0.025	49.407	0.001	0.001	0.000	0.000	0.000	0.000
198	A	241	ILE	0	-0.008	0.000	52.120	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	242	SER	0	-0.011	-0.016	48.287	0.001	0.001	0.000	0.000	0.000	0.000
200	A	243	ASP	-1	-0.866	-0.906	50.044	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	244	ALA	0	-0.005	0.012	52.110	0.000	0.000	0.000	0.000	0.000	0.000
202	A	245	LEU	0	-0.028	-0.025	53.298	0.000	0.000	0.000	0.000	0.000	0.000
203	A	246	GLU	-1	-0.893	-0.950	49.914	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	247	ASN	0	-0.082	-0.044	46.054	0.000	0.000	0.000	0.000	0.000	0.000
205	A	248	ILE	0	0.003	-0.008	47.217	0.001	0.001	0.000	0.000	0.000	0.000
206	A	249	THR	0	-0.010	0.005	47.323	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	250	LEU	0	-0.052	-0.036	49.478	0.001	0.001	0.000	0.000	0.000	0.000
208	A	251	ASN	0	-0.011	-0.012	49.120	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	252	LEU	0	-0.009	-0.019	53.365	0.001	0.001	0.000	0.000	0.000	0.000
210	A	253	ASN	0	-0.080	-0.054	54.803	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	254	ASP	-1	-0.872	-0.936	58.177	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	255	VAL	0	-0.011	0.004	61.934	0.000	0.000	0.000	0.000	0.000	0.000
213	A	256	THR	0	-0.045	-0.006	62.721	0.000	0.000	0.000	0.000	0.000	0.000
214	A	257	THR	0	0.011	-0.006	65.191	0.000	0.000	0.000	0.000	0.000	0.000
215	A	258	GLY	0	-0.023	-0.008	67.506	0.000	0.000	0.000	0.000	0.000	0.000
216	A	259	ASN	0	-0.015	-0.015	65.786	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	260	GLN	0	0.027	0.037	61.988	0.001	0.001	0.000	0.000	0.000	0.000
218	A	261	THR	0	-0.017	-0.023	59.870	0.000	0.000	0.000	0.000	0.000	0.000
219	A	262	LEU	0	0.010	0.021	52.699	0.001	0.001	0.000	0.000	0.000	0.000
220	A	263	THR	0	-0.038	-0.028	54.243	0.000	0.000	0.000	0.000	0.000	0.000
221	A	264	ILE	0	0.025	0.027	49.421	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	THR	0	-0.005	-0.013	49.746	0.001	0.001	0.000	0.000	0.000	0.000
223	A	266	GLN	0	0.064	0.038	45.464	0.001	0.001	0.000	0.000	0.000	0.000
224	A	267	ASP	-1	-0.793	-0.851	42.741	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	268	THR	0	0.053	0.023	41.267	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	269	SER	0	-0.061	-0.056	39.561	0.000	0.000	0.000	0.000	0.000	0.000
227	A	270	LYS	1	0.888	0.924	37.123	0.007	0.007	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.068	0.027	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	272	GLN	0	0.008	0.020	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	273	THR	0	-0.036	-0.024	32.590	0.004	0.004	0.000	0.000	0.000	0.000
231	A	274	ALA	0	0.025	0.022	30.945	0.001	0.001	0.000	0.000	0.000	0.000
232	A	275	ILE	0	0.019	-0.004	30.044	0.000	0.000	0.000	0.000	0.000	0.000
233	A	276	LYS	1	0.821	0.908	30.338	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.832	-0.912	27.456	0.014	0.014	0.000	0.000	0.000	0.000
235	A	278	TRP	0	-0.033	-0.008	25.460	0.005	0.005	0.000	0.000	0.000	0.000
236	A	279	VAL	0	0.024	0.012	25.202	0.001	0.001	0.000	0.000	0.000	0.000
237	A	280	ASN	0	-0.011	-0.007	25.298	0.009	0.009	0.000	0.000	0.000	0.000
238	A	281	ALA	0	0.001	0.009	21.925	0.010	0.010	0.000	0.000	0.000	0.000
239	A	282	TYR	0	-0.013	-0.006	20.639	0.002	0.002	0.000	0.000	0.000	0.000
240	A	283	ASN	0	0.040	0.001	20.518	0.005	0.005	0.000	0.000	0.000	0.000
241	A	284	SER	0	-0.002	-0.006	19.313	0.018	0.018	0.000	0.000	0.000	0.000
242	A	285	LEU	0	-0.031	-0.006	14.879	0.020	0.020	0.000	0.000	0.000	0.000
243	A	286	ILE	0	-0.002	0.004	15.930	0.017	0.017	0.000	0.000	0.000	0.000
244	A	287	ASP	-1	-0.799	-0.882	16.981	0.152	0.152	0.000	0.000	0.000	0.000
245	A	288	THR	0	-0.054	-0.020	11.558	0.048	0.048	0.000	0.000	0.000	0.000
246	A	289	PHE	0	0.023	0.003	12.259	0.046	0.046	0.000	0.000	0.000	0.000
247	A	290	SER	0	0.009	0.015	12.970	0.032	0.032	0.000	0.000	0.000	0.000
248	A	291	SER	0	-0.041	-0.024	12.719	0.030	0.030	0.000	0.000	0.000	0.000
249	A	292	LEU	0	-0.029	-0.012	7.132	0.116	0.116	0.000	0.000	0.000	0.000
250	A	293	THR	0	-0.038	-0.029	9.798	0.007	0.007	0.000	0.000	0.000	0.000
251	A	294	LYS	1	0.909	0.963	12.542	-0.187	-0.187	0.000	0.000	0.000	0.000
252	A	311	ALA	0	-0.042	-0.025	7.351	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	312	LEU	0	-0.015	-0.012	3.852	0.008	0.138	0.000	-0.018	-0.111	0.000
254	A	313	LEU	0	0.009	0.023	7.681	-0.118	-0.118	0.000	0.000	0.000	0.000
255	A	314	GLY	0	0.030	0.006	11.357	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	315	ASP	-1	-0.727	-0.829	7.975	-0.325	-0.325	0.000	0.000	0.000	0.000
257	A	316	SER	0	0.013	-0.007	10.089	0.026	0.026	0.000	0.000	0.000	0.000
258	A	317	THR	0	-0.077	-0.048	9.781	0.015	0.015	0.000	0.000	0.000	0.000
259	A	318	LEU	0	0.025	0.009	9.173	0.009	0.009	0.000	0.000	0.000	0.000
260	A	319	ARG	1	0.931	0.965	11.620	0.047	0.047	0.000	0.000	0.000	0.000
261	A	320	THR	0	-0.039	-0.014	14.759	0.014	0.014	0.000	0.000	0.000	0.000
262	A	321	ILE	0	-0.011	0.000	12.339	0.008	0.008	0.000	0.000	0.000	0.000
263	A	322	GLN	0	0.006	0.001	15.616	0.019	0.019	0.000	0.000	0.000	0.000
264	A	323	THR	0	-0.029	-0.034	17.294	0.013	0.013	0.000	0.000	0.000	0.000
265	A	324	GLN	0	-0.013	-0.002	19.572	0.014	0.014	0.000	0.000	0.000	0.000
266	A	325	LEU	0	0.001	-0.004	18.230	0.002	0.002	0.000	0.000	0.000	0.000
267	A	326	LYS	1	0.951	0.991	21.577	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	327	SER	0	0.005	-0.008	23.528	0.003	0.003	0.000	0.000	0.000	0.000
269	A	328	MET	0	-0.099	-0.042	22.837	0.000	0.000	0.000	0.000	0.000	0.000
270	A	329	LEU	0	-0.020	0.006	24.358	0.000	0.000	0.000	0.000	0.000	0.000
271	A	330	SER	0	-0.007	-0.015	27.733	0.003	0.003	0.000	0.000	0.000	0.000
272	A	331	ASN	0	-0.065	-0.024	29.221	0.006	0.006	0.000	0.000	0.000	0.000
273	A	332	THR	0	-0.024	0.002	30.687	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	333	VAL	0	0.018	0.003	32.772	0.002	0.002	0.000	0.000	0.000	0.000
275	A	334	SER	0	0.021	0.005	35.476	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	335	SER	0	0.003	0.002	38.113	0.001	0.001	0.000	0.000	0.000	0.000
277	A	336	SER	0	0.004	0.011	40.292	0.002	0.002	0.000	0.000	0.000	0.000
278	A	337	SER	0	0.020	-0.005	42.431	0.000	0.000	0.000	0.000	0.000	0.000
279	A	338	TYR	0	-0.063	-0.017	39.201	0.002	0.002	0.000	0.000	0.000	0.000
280	A	339	LYS	1	0.893	0.922	38.332	0.016	0.016	0.000	0.000	0.000	0.000
281	A	340	THR	0	0.029	0.010	34.962	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	341	LEU	0	0.063	0.033	29.571	0.001	0.001	0.000	0.000	0.000	0.000
283	A	342	ALA	0	0.078	0.039	33.951	0.002	0.002	0.000	0.000	0.000	0.000
284	A	343	GLN	0	-0.032	-0.006	35.942	0.000	0.000	0.000	0.000	0.000	0.000
285	A	344	ILE	0	-0.036	-0.022	34.416	0.000	0.000	0.000	0.000	0.000	0.000
286	A	345	GLY	0	-0.020	-0.019	37.375	0.000	0.000	0.000	0.000	0.000	0.000
287	A	346	ILE	0	-0.016	-0.001	30.563	0.002	0.002	0.000	0.000	0.000	0.000
288	A	347	THR	0	-0.049	-0.046	32.701	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	348	THR	0	-0.037	-0.030	27.316	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	349	ASP	-1	-0.743	-0.833	26.682	0.060	0.060	0.000	0.000	0.000	0.000
291	A	350	PRO	0	-0.045	-0.033	27.107	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	351	SER	0	-0.119	-0.073	25.620	0.002	0.002	0.000	0.000	0.000	0.000
293	A	352	ASP	-1	-0.900	-0.974	21.249	0.083	0.083	0.000	0.000	0.000	0.000
294	A	353	GLY	0	-0.059	-0.033	21.609	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	354	LYS	1	0.821	0.908	21.497	-0.115	-0.115	0.000	0.000	0.000	0.000
296	A	355	LEU	0	-0.013	-0.006	24.698	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	356	GLU	-1	-0.777	-0.861	27.688	0.040	0.040	0.000	0.000	0.000	0.000
298	A	357	LEU	0	-0.042	-0.029	30.765	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	358	ASP	-1	-0.851	-0.926	33.114	0.021	0.021	0.000	0.000	0.000	0.000
300	A	359	ALA	0	-0.012	-0.024	36.805	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	360	ASP	-1	-0.821	-0.900	38.035	0.015	0.015	0.000	0.000	0.000	0.000
302	A	361	LYS	1	0.862	0.944	39.687	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	362	LEU	0	-0.028	-0.025	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	363	THR	0	-0.001	-0.014	39.428	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	364	ALA	0	-0.009	0.006	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	365	ALA	0	-0.021	-0.008	40.987	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	366	LEU	0	0.005	-0.005	38.413	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	367	LYS	1	0.865	0.925	42.702	0.001	0.001	0.000	0.000	0.000	0.000
309	A	368	LYS	1	0.908	0.965	46.081	0.003	0.003	0.000	0.000	0.000	0.000
310	A	369	ASP	-1	-0.856	-0.948	45.308	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	370	ALA	0	0.035	0.033	42.225	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	371	SER	0	0.075	0.029	41.022	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	372	GLY	0	0.008	0.006	41.091	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	373	VAL	0	-0.049	-0.023	37.180	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	374	GLY	0	0.050	0.028	36.926	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	375	ALA	0	-0.030	-0.015	36.391	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	376	LEU	0	-0.063	-0.008	34.456	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	377	ILE	0	0.021	-0.004	31.359	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	378	VAL	0	0.013	0.010	31.580	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	379	GLY	0	0.026	0.025	33.104	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	380	ASP	-1	-0.801	-0.888	34.646	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	381	GLY	0	0.002	0.012	32.221	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	382	LYS	1	0.810	0.905	31.058	0.048	0.048	0.000	0.000	0.000	0.000
324	A	383	LYS	1	0.941	0.963	30.331	0.049	0.049	0.000	0.000	0.000	0.000
325	A	384	THR	0	-0.060	-0.056	31.454	0.001	0.001	0.000	0.000	0.000	0.000
326	A	385	GLY	0	0.097	0.049	32.334	0.000	0.000	0.000	0.000	0.000	0.000
327	A	386	ILE	0	-0.005	0.003	27.986	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	387	THR	0	-0.012	-0.014	26.929	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	388	THR	0	0.007	0.018	26.342	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	389	THR	0	-0.008	-0.005	26.445	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	390	ILE	0	0.040	0.015	22.035	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	391	GLY	0	0.044	0.029	21.861	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	392	SER	0	-0.038	-0.009	21.727	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	393	ASN	0	-0.009	-0.014	20.115	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	394	LEU	0	0.019	0.008	17.129	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	395	THR	0	-0.016	-0.018	16.684	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	396	SER	0	-0.011	-0.001	17.137	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	397	TRP	0	0.009	-0.008	13.941	-0.022	-0.022	0.000	0.000	0.000	0.000
339	A	398	LEU	0	-0.028	-0.021	11.877	-0.056	-0.056	0.000	0.000	0.000	0.000
340	A	399	SER	0	-0.059	-0.007	13.251	-0.032	-0.032	0.000	0.000	0.000	0.000
341	A	400	THR	0	-0.002	-0.016	12.685	-0.028	-0.028	0.000	0.000	0.000	0.000
342	A	401	THR	0	0.015	0.007	13.091	-0.042	-0.042	0.000	0.000	0.000	0.000
343	A	402	GLY	0	0.006	0.023	13.919	0.021	0.021	0.000	0.000	0.000	0.000
344	A	403	ILE	0	-0.005	-0.025	12.193	-0.051	-0.051	0.000	0.000	0.000	0.000
345	A	404	ILE	0	0.020	0.009	7.507	-0.051	-0.051	0.000	0.000	0.000	0.000
346	A	405	LYS	1	0.821	0.902	6.972	0.673	0.673	0.000	0.000	0.000	0.000
347	A	406	ALA	0	0.026	0.022	7.225	-0.160	-0.160	0.000	0.000	0.000	0.000
348	A	407	ALA	0	-0.021	0.003	6.597	-0.051	-0.051	0.000	0.000	0.000	0.000
349	A	408	THR	0	0.012	-0.011	2.788	-1.031	-0.144	0.282	-0.246	-0.924	0.001
350	A	409	ASP	-1	-0.857	-0.877	3.116	-3.156	-2.148	0.125	-0.467	-0.665	-0.005
351	A	410	GLY	0	-0.021	0.001	5.731	-0.135	-0.135	0.000	0.000	0.000	0.000
352	A	411	VAL	0	-0.098	-0.074	2.171	-2.523	-0.912	3.990	-1.403	-4.198	-0.008

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:LEU)