FMO DATABASE

FMODB ID: 4J4NN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4043021.248752
FMO2-HF: Nuclear repulsion	3916300.423695
FMO2-HF: Total energy	-126720.825057
FMO2-MP2: Total energy	-127093.336121

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.
-12.758	-4.245	4.304	-3.797	-9.017	-0.013

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 : 0.059 / q_NPA : 0.027

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	0.043	0.033	3.233	-3.729	-1.639	0.020	-0.961	-1.148	0.003
4	A	47	TYR	0	0.021	-0.013	2.491	-1.976	-0.324	0.590	-0.723	-1.519	-0.002
5	A	48	GLY	0	0.009	0.012	4.314	0.039	0.316	-0.001	-0.095	-0.180	0.000
6	A	49	THR	0	-0.031	-0.028	5.758	0.115	0.115	0.000	0.000	0.000	0.000
7	A	50	LEU	0	0.009	0.004	7.811	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	51	LYS	1	0.918	0.963	8.081	0.382	0.382	0.000	0.000	0.000	0.000
9	A	52	SER	0	0.028	0.025	9.725	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	53	ALA	0	0.036	0.037	11.967	0.002	0.002	0.000	0.000	0.000	0.000
11	A	54	LEU	0	0.022	0.003	11.870	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	55	THR	0	0.007	-0.013	12.853	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	56	THR	0	-0.030	-0.014	15.454	0.010	0.010	0.000	0.000	0.000	0.000
14	A	57	PHE	0	0.022	0.001	17.644	0.001	0.001	0.000	0.000	0.000	0.000
15	A	58	GLN	0	0.000	-0.001	17.242	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	59	THR	0	-0.014	0.001	19.208	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	60	ALA	0	0.027	0.014	21.550	0.001	0.001	0.000	0.000	0.000	0.000
18	A	61	ASN	0	-0.012	-0.027	22.669	0.006	0.006	0.000	0.000	0.000	0.000
19	A	62	THR	0	-0.037	-0.022	22.632	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	63	ALA	0	-0.033	-0.007	25.233	0.000	0.000	0.000	0.000	0.000	0.000
21	A	64	LEU	0	0.027	0.011	27.565	0.001	0.001	0.000	0.000	0.000	0.000
22	A	65	SER	0	-0.012	-0.004	27.023	0.000	0.000	0.000	0.000	0.000	0.000
23	A	66	LYS	1	0.827	0.891	28.413	0.037	0.037	0.000	0.000	0.000	0.000
24	A	67	ALA	0	0.073	0.030	32.896	0.004	0.004	0.000	0.000	0.000	0.000
25	A	68	ASP	-1	-0.822	-0.917	36.325	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	69	LEU	0	-0.056	-0.023	32.446	0.003	0.003	0.000	0.000	0.000	0.000
27	A	70	PHE	0	-0.077	-0.050	33.913	0.004	0.004	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.041	-0.015	39.222	0.002	0.002	0.000	0.000	0.000	0.000
29	A	72	ALA	0	0.047	0.040	39.826	0.000	0.000	0.000	0.000	0.000	0.000
30	A	73	THR	0	-0.018	-0.010	41.872	0.001	0.001	0.000	0.000	0.000	0.000
31	A	74	SER	0	-0.016	0.008	44.224	0.000	0.000	0.000	0.000	0.000	0.000
32	A	75	THR	0	0.014	-0.016	46.496	0.000	0.000	0.000	0.000	0.000	0.000
33	A	76	THR	0	-0.044	-0.026	49.721	0.002	0.002	0.000	0.000	0.000	0.000
34	A	77	SER	0	0.010	-0.009	52.862	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	78	SER	0	-0.010	-0.013	56.034	0.001	0.001	0.000	0.000	0.000	0.000
36	A	79	THR	0	-0.026	-0.030	58.806	0.000	0.000	0.000	0.000	0.000	0.000
37	A	80	THR	0	0.009	0.001	57.083	0.000	0.000	0.000	0.000	0.000	0.000
38	A	81	ALA	0	0.029	0.031	57.661	0.000	0.000	0.000	0.000	0.000	0.000
39	A	82	PHE	0	0.059	0.032	56.351	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	83	SER	0	-0.017	0.002	51.910	0.001	0.001	0.000	0.000	0.000	0.000
41	A	84	ALA	0	0.042	0.013	50.819	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	85	THR	0	-0.032	0.006	45.139	0.001	0.001	0.000	0.000	0.000	0.000
43	A	86	THR	0	-0.010	-0.021	45.242	0.000	0.000	0.000	0.000	0.000	0.000
44	A	87	ALA	0	0.000	0.023	41.909	0.000	0.000	0.000	0.000	0.000	0.000
45	A	88	GLY	0	-0.003	-0.008	41.105	0.002	0.002	0.000	0.000	0.000	0.000
46	A	89	ASN	0	-0.044	-0.043	41.386	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	90	ALA	0	0.020	0.039	44.965	0.000	0.000	0.000	0.000	0.000	0.000
48	A	91	ILE	0	0.017	0.010	47.717	0.001	0.001	0.000	0.000	0.000	0.000
49	A	92	ALA	0	0.002	0.008	49.695	0.001	0.001	0.000	0.000	0.000	0.000
50	A	93	GLY	0	0.000	-0.002	51.439	0.000	0.000	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.909	0.954	54.951	0.000	0.000	0.000	0.000	0.000	0.000
52	A	95	TYR	0	0.009	-0.018	53.433	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	96	THR	0	0.008	0.006	58.680	0.000	0.000	0.000	0.000	0.000	0.000
54	A	97	ILE	0	-0.033	-0.011	57.279	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	98	SER	0	-0.043	-0.009	61.835	0.001	0.001	0.000	0.000	0.000	0.000
56	A	99	VAL	0	0.049	0.001	60.580	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	100	THR	0	-0.050	-0.035	63.785	0.000	0.000	0.000	0.000	0.000	0.000
58	A	101	HIS	0	0.047	0.027	65.191	0.000	0.000	0.000	0.000	0.000	0.000
59	A	102	LEU	0	0.016	0.017	59.770	0.000	0.000	0.000	0.000	0.000	0.000
60	A	103	ALA	0	-0.010	-0.002	58.957	0.000	0.000	0.000	0.000	0.000	0.000
61	A	104	GLN	0	-0.045	-0.029	60.712	0.001	0.001	0.000	0.000	0.000	0.000
62	A	105	ALA	0	0.048	0.030	59.158	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	106	GLN	0	0.015	0.017	61.155	0.000	0.000	0.000	0.000	0.000	0.000
64	A	107	THR	0	-0.017	-0.024	62.955	0.000	0.000	0.000	0.000	0.000	0.000
65	A	108	LEU	0	-0.047	-0.018	65.090	0.000	0.000	0.000	0.000	0.000	0.000
66	A	109	THR	0	0.025	-0.011	66.788	0.000	0.000	0.000	0.000	0.000	0.000
67	A	110	THR	0	0.030	0.017	69.272	0.000	0.000	0.000	0.000	0.000	0.000
68	A	111	ARG	1	0.892	0.942	71.843	0.008	0.008	0.000	0.000	0.000	0.000
69	A	112	THR	0	-0.037	-0.012	75.451	0.000	0.000	0.000	0.000	0.000	0.000
70	A	113	THR	0	-0.047	-0.042	74.223	0.000	0.000	0.000	0.000	0.000	0.000
71	A	114	ARG	1	0.823	0.902	72.032	0.008	0.008	0.000	0.000	0.000	0.000
72	A	115	ASP	-1	-0.763	-0.870	73.973	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	116	ASP	-1	-0.780	-0.857	71.240	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	117	THR	0	0.010	-0.003	66.618	0.000	0.000	0.000	0.000	0.000	0.000
75	A	118	LYS	1	0.798	0.899	64.071	0.009	0.009	0.000	0.000	0.000	0.000
76	A	119	THR	0	-0.013	-0.037	68.467	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	120	ALA	0	-0.052	-0.019	70.423	0.000	0.000	0.000	0.000	0.000	0.000
78	A	121	ILE	0	-0.040	-0.026	70.200	0.000	0.000	0.000	0.000	0.000	0.000
79	A	122	ALA	0	-0.022	0.003	71.243	0.000	0.000	0.000	0.000	0.000	0.000
80	A	123	THR	0	-0.044	-0.027	73.172	0.000	0.000	0.000	0.000	0.000	0.000
81	A	124	SER	0	-0.070	-0.057	73.365	0.000	0.000	0.000	0.000	0.000	0.000
82	A	125	ASP	-1	-0.889	-0.939	68.343	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	126	SER	0	-0.062	-0.028	68.131	0.000	0.000	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.815	0.881	63.390	0.019	0.019	0.000	0.000	0.000	0.000
85	A	128	LEU	0	0.017	0.026	62.917	0.001	0.001	0.000	0.000	0.000	0.000
86	A	129	THR	0	-0.014	-0.030	63.375	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.010	-0.005	60.258	0.001	0.001	0.000	0.000	0.000	0.000
88	A	131	GLN	0	-0.027	-0.030	61.639	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	132	GLN	0	0.003	0.002	57.215	0.001	0.001	0.000	0.000	0.000	0.000
90	A	133	GLY	0	0.043	0.032	61.816	0.000	0.000	0.000	0.000	0.000	0.000
91	A	134	GLY	0	-0.029	-0.029	60.016	0.000	0.000	0.000	0.000	0.000	0.000
92	A	135	ASP	-1	-0.941	-0.977	58.587	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.795	0.903	56.089	0.017	0.017	0.000	0.000	0.000	0.000
94	A	137	ASP	-1	-0.904	-0.950	56.181	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	138	PRO	0	-0.038	-0.007	58.698	0.000	0.000	0.000	0.000	0.000	0.000
96	A	139	ILE	0	-0.016	-0.010	55.710	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	140	THR	0	-0.014	-0.012	59.264	0.001	0.001	0.000	0.000	0.000	0.000
98	A	141	ILE	0	-0.026	-0.007	58.898	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	142	ASP	-1	-0.811	-0.885	60.914	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	143	ILE	0	-0.049	-0.022	62.225	0.000	0.000	0.000	0.000	0.000	0.000
101	A	144	SER	0	0.032	0.002	64.633	0.001	0.001	0.000	0.000	0.000	0.000
102	A	145	ALA	0	0.067	0.019	66.575	0.000	0.000	0.000	0.000	0.000	0.000
103	A	146	ALA	0	-0.012	-0.012	66.619	0.001	0.001	0.000	0.000	0.000	0.000
104	A	147	ASN	0	-0.051	-0.018	61.827	0.000	0.000	0.000	0.000	0.000	0.000
105	A	148	SER	0	0.058	0.031	65.155	0.000	0.000	0.000	0.000	0.000	0.000
106	A	149	SER	0	0.037	0.043	66.089	0.001	0.001	0.000	0.000	0.000	0.000
107	A	150	LEU	0	0.015	0.003	66.181	0.000	0.000	0.000	0.000	0.000	0.000
108	A	151	SER	0	-0.031	-0.039	62.599	0.000	0.000	0.000	0.000	0.000	0.000
109	A	152	GLY	0	0.003	0.016	61.718	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	153	ILE	0	0.038	0.021	61.662	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	154	ARG	1	0.817	0.879	59.056	0.011	0.011	0.000	0.000	0.000	0.000
112	A	155	ASP	-1	-0.819	-0.884	57.476	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	156	ALA	0	0.007	0.017	56.955	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	157	ILE	0	0.019	0.005	57.609	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	158	ASN	0	0.000	-0.004	54.798	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	159	ASN	0	-0.117	-0.078	52.562	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	160	ALA	0	-0.005	0.006	52.669	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	161	LYS	1	0.899	0.953	47.246	0.024	0.024	0.000	0.000	0.000	0.000
119	A	162	ALA	0	0.049	0.036	53.020	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	163	GLY	0	0.019	0.009	54.035	0.001	0.001	0.000	0.000	0.000	0.000
121	A	164	VAL	0	-0.030	-0.014	55.019	0.001	0.001	0.000	0.000	0.000	0.000
122	A	165	SER	0	-0.008	-0.010	55.434	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	166	ALA	0	-0.037	-0.013	57.564	0.001	0.001	0.000	0.000	0.000	0.000
124	A	167	SER	0	-0.065	-0.033	59.323	0.000	0.000	0.000	0.000	0.000	0.000
125	A	168	ILE	0	-0.008	-0.016	61.698	0.000	0.000	0.000	0.000	0.000	0.000
126	A	169	ILE	0	0.017	0.018	64.369	0.000	0.000	0.000	0.000	0.000	0.000
127	A	170	ASN	0	-0.024	-0.020	66.953	0.000	0.000	0.000	0.000	0.000	0.000
128	A	171	VAL	0	-0.006	-0.013	69.466	0.000	0.000	0.000	0.000	0.000	0.000
129	A	172	GLY	0	0.048	0.040	72.269	0.000	0.000	0.000	0.000	0.000	0.000
130	A	173	ASN	0	-0.067	-0.058	74.352	0.000	0.000	0.000	0.000	0.000	0.000
131	A	174	GLY	0	-0.026	-0.003	73.651	0.000	0.000	0.000	0.000	0.000	0.000
132	A	175	GLU	-1	-0.852	-0.891	74.055	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	176	TYR	0	-0.049	-0.031	68.133	0.000	0.000	0.000	0.000	0.000	0.000
134	A	177	ARG	1	0.906	0.952	69.726	0.007	0.007	0.000	0.000	0.000	0.000
135	A	178	LEU	0	-0.003	0.003	64.141	0.000	0.000	0.000	0.000	0.000	0.000
136	A	179	SER	0	-0.015	-0.025	64.817	0.000	0.000	0.000	0.000	0.000	0.000
137	A	180	VAL	0	0.027	0.005	61.608	0.000	0.000	0.000	0.000	0.000	0.000
138	A	181	THR	0	-0.010	0.006	59.665	0.001	0.001	0.000	0.000	0.000	0.000
139	A	182	SER	0	0.044	0.025	59.007	0.000	0.000	0.000	0.000	0.000	0.000
140	A	183	ASN	0	-0.025	-0.008	52.765	0.001	0.001	0.000	0.000	0.000	0.000
141	A	184	ASP	-1	-0.899	-0.925	52.674	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	185	THR	0	-0.081	-0.070	55.709	0.001	0.001	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.093	0.040	58.070	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	187	LEU	0	-0.072	-0.042	60.694	0.000	0.000	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.820	-0.877	58.149	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	189	ASN	0	-0.008	-0.003	56.358	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	190	ALA	0	-0.023	0.000	60.048	0.000	0.000	0.000	0.000	0.000	0.000
148	A	191	MET	0	-0.038	-0.021	61.962	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	192	THR	0	-0.054	-0.025	64.439	0.001	0.001	0.000	0.000	0.000	0.000
150	A	193	LEU	0	-0.040	-0.011	63.996	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	194	SER	0	0.002	0.007	67.208	0.000	0.000	0.000	0.000	0.000	0.000
152	A	195	VAL	0	0.039	0.006	67.718	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	196	SER	0	-0.016	0.000	69.308	0.000	0.000	0.000	0.000	0.000	0.000
154	A	197	GLY	0	0.023	-0.009	70.113	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	198	ASP	-1	-0.746	-0.869	72.580	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	199	ASP	-1	-0.866	-0.933	74.087	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	200	ALA	0	-0.021	0.005	76.237	0.000	0.000	0.000	0.000	0.000	0.000
158	A	201	LEU	0	-0.014	-0.013	68.383	0.000	0.000	0.000	0.000	0.000	0.000
159	A	202	GLN	0	0.066	0.026	72.189	0.000	0.000	0.000	0.000	0.000	0.000
160	A	203	SER	0	-0.040	-0.031	73.526	0.000	0.000	0.000	0.000	0.000	0.000
161	A	204	PHE	0	-0.064	-0.025	70.309	0.000	0.000	0.000	0.000	0.000	0.000
162	A	205	MET	0	-0.042	-0.029	64.995	0.000	0.000	0.000	0.000	0.000	0.000
163	A	206	GLY	0	0.009	0.024	69.777	0.000	0.000	0.000	0.000	0.000	0.000
164	A	207	TYR	0	-0.039	-0.045	68.590	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	ASP	-1	-0.749	-0.853	69.905	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	209	ALA	0	-0.005	-0.004	71.249	0.001	0.001	0.000	0.000	0.000	0.000
167	A	210	SER	0	-0.090	-0.058	73.108	0.000	0.000	0.000	0.000	0.000	0.000
168	A	211	ALA	0	-0.010	0.005	75.520	0.000	0.000	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.030	-0.022	77.377	0.000	0.000	0.000	0.000	0.000	0.000
170	A	213	SER	0	-0.053	-0.031	79.319	0.000	0.000	0.000	0.000	0.000	0.000
171	A	214	ASN	0	0.005	0.006	74.259	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	215	GLY	0	0.058	0.041	74.373	0.000	0.000	0.000	0.000	0.000	0.000
173	A	216	MET	0	-0.058	-0.013	67.477	0.001	0.001	0.000	0.000	0.000	0.000
174	A	217	GLU	-1	-0.900	-0.950	71.640	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	218	VAL	0	-0.005	-0.004	69.081	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	SER	0	-0.024	0.000	68.230	0.000	0.000	0.000	0.000	0.000	0.000
177	A	220	VAL	0	0.022	0.019	64.684	0.001	0.001	0.000	0.000	0.000	0.000
178	A	221	ALA	0	0.022	0.013	67.020	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	222	ALA	0	0.032	0.022	63.808	0.000	0.000	0.000	0.000	0.000	0.000
180	A	223	GLN	0	-0.044	-0.030	63.816	0.000	0.000	0.000	0.000	0.000	0.000
181	A	224	ASN	0	0.022	0.003	61.824	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	225	ALA	0	0.024	0.024	59.879	0.001	0.001	0.000	0.000	0.000	0.000
183	A	226	GLN	0	-0.066	-0.051	61.906	0.000	0.000	0.000	0.000	0.000	0.000
184	A	227	LEU	0	-0.003	0.001	58.769	0.001	0.001	0.000	0.000	0.000	0.000
185	A	228	THR	0	-0.014	-0.009	63.453	0.000	0.000	0.000	0.000	0.000	0.000
186	A	229	VAL	0	0.023	0.007	57.758	0.001	0.001	0.000	0.000	0.000	0.000
187	A	230	ASN	0	-0.019	-0.023	59.489	0.000	0.000	0.000	0.000	0.000	0.000
188	A	231	ASN	0	-0.046	-0.030	62.692	0.000	0.000	0.000	0.000	0.000	0.000
189	A	232	VAL	0	-0.004	0.020	61.673	0.000	0.000	0.000	0.000	0.000	0.000
190	A	233	ALA	0	0.000	-0.001	63.241	0.000	0.000	0.000	0.000	0.000	0.000
191	A	234	ILE	0	-0.013	-0.011	58.290	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	235	GLU	-1	-0.819	-0.884	61.624	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	236	ASN	0	-0.044	-0.043	55.518	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	237	SER	0	0.040	0.005	56.927	0.001	0.001	0.000	0.000	0.000	0.000
195	A	238	SER	0	0.004	0.020	52.953	0.001	0.001	0.000	0.000	0.000	0.000
196	A	239	ASN	0	0.043	0.009	55.645	0.001	0.001	0.000	0.000	0.000	0.000
197	A	240	THR	0	-0.048	-0.030	49.178	0.001	0.001	0.000	0.000	0.000	0.000
198	A	241	ILE	0	-0.012	0.008	52.191	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	242	SER	0	-0.026	-0.026	47.911	0.001	0.001	0.000	0.000	0.000	0.000
200	A	243	ASP	-1	-0.832	-0.896	49.318	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	244	ALA	0	0.002	0.001	51.828	0.000	0.000	0.000	0.000	0.000	0.000
202	A	245	LEU	0	-0.041	-0.028	52.856	0.001	0.001	0.000	0.000	0.000	0.000
203	A	246	GLU	-1	-0.899	-0.945	49.542	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	247	ASN	0	-0.075	-0.044	45.598	0.000	0.000	0.000	0.000	0.000	0.000
205	A	248	ILE	0	0.023	0.008	46.671	0.001	0.001	0.000	0.000	0.000	0.000
206	A	249	THR	0	-0.024	-0.011	47.143	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	250	LEU	0	-0.012	0.001	49.193	0.001	0.001	0.000	0.000	0.000	0.000
208	A	251	ASN	0	-0.014	0.000	49.172	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	252	LEU	0	-0.011	-0.002	53.361	0.001	0.001	0.000	0.000	0.000	0.000
210	A	253	ASN	0	-0.061	-0.049	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	254	ASP	-1	-0.870	-0.934	58.056	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	255	VAL	0	-0.008	0.004	61.861	0.000	0.000	0.000	0.000	0.000	0.000
213	A	256	THR	0	-0.045	-0.001	62.694	0.000	0.000	0.000	0.000	0.000	0.000
214	A	257	THR	0	0.009	0.000	65.121	0.000	0.000	0.000	0.000	0.000	0.000
215	A	258	GLY	0	-0.010	-0.006	67.334	0.000	0.000	0.000	0.000	0.000	0.000
216	A	259	ASN	0	-0.014	-0.012	65.090	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	260	GLN	0	0.037	0.051	61.987	0.001	0.001	0.000	0.000	0.000	0.000
218	A	261	THR	0	-0.030	-0.027	59.706	0.000	0.000	0.000	0.000	0.000	0.000
219	A	262	LEU	0	0.048	0.052	52.527	0.001	0.001	0.000	0.000	0.000	0.000
220	A	263	THR	0	-0.087	-0.061	53.786	0.000	0.000	0.000	0.000	0.000	0.000
221	A	264	ILE	0	0.040	0.031	49.115	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	THR	0	0.010	0.002	49.041	0.000	0.000	0.000	0.000	0.000	0.000
223	A	266	GLN	0	0.073	0.036	44.952	0.001	0.001	0.000	0.000	0.000	0.000
224	A	267	ASP	-1	-0.792	-0.849	42.435	0.005	0.005	0.000	0.000	0.000	0.000
225	A	268	THR	0	0.022	0.001	41.127	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	269	SER	0	-0.047	-0.042	39.450	0.001	0.001	0.000	0.000	0.000	0.000
227	A	270	LYS	1	0.873	0.928	36.751	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.068	0.036	35.111	0.000	0.000	0.000	0.000	0.000	0.000
229	A	272	GLN	0	0.003	0.012	34.420	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	273	THR	0	-0.042	-0.039	32.614	0.005	0.005	0.000	0.000	0.000	0.000
231	A	274	ALA	0	0.036	0.016	30.540	0.003	0.003	0.000	0.000	0.000	0.000
232	A	275	ILE	0	-0.003	-0.007	29.561	0.000	0.000	0.000	0.000	0.000	0.000
233	A	276	LYS	1	0.844	0.913	29.925	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.797	-0.885	27.194	0.035	0.035	0.000	0.000	0.000	0.000
235	A	278	TRP	0	-0.030	-0.008	25.056	0.006	0.006	0.000	0.000	0.000	0.000
236	A	279	VAL	0	0.021	0.014	24.903	0.001	0.001	0.000	0.000	0.000	0.000
237	A	280	ASN	0	-0.025	-0.009	24.950	0.010	0.010	0.000	0.000	0.000	0.000
238	A	281	ALA	0	-0.011	0.004	21.448	0.013	0.013	0.000	0.000	0.000	0.000
239	A	282	TYR	0	-0.029	-0.022	20.430	0.005	0.005	0.000	0.000	0.000	0.000
240	A	283	ASN	0	0.033	-0.004	20.494	0.004	0.004	0.000	0.000	0.000	0.000
241	A	284	SER	0	0.016	-0.003	19.423	0.018	0.018	0.000	0.000	0.000	0.000
242	A	285	LEU	0	-0.036	-0.002	14.774	0.026	0.026	0.000	0.000	0.000	0.000
243	A	286	ILE	0	0.023	0.024	15.756	0.019	0.019	0.000	0.000	0.000	0.000
244	A	287	ASP	-1	-0.813	-0.883	17.078	0.174	0.174	0.000	0.000	0.000	0.000
245	A	288	THR	0	-0.050	-0.020	11.694	0.055	0.055	0.000	0.000	0.000	0.000
246	A	289	PHE	0	0.016	-0.011	12.422	0.051	0.051	0.000	0.000	0.000	0.000
247	A	290	SER	0	-0.031	-0.009	12.953	0.031	0.031	0.000	0.000	0.000	0.000
248	A	291	SER	0	-0.028	-0.025	12.866	0.025	0.025	0.000	0.000	0.000	0.000
249	A	292	LEU	0	-0.026	-0.005	7.246	0.129	0.129	0.000	0.000	0.000	0.000
250	A	293	THR	0	-0.035	-0.026	9.873	0.022	0.022	0.000	0.000	0.000	0.000
251	A	294	LYS	1	0.920	0.964	12.561	-0.209	-0.209	0.000	0.000	0.000	0.000
252	A	311	ALA	0	-0.046	-0.031	6.912	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	312	LEU	0	-0.009	-0.009	4.034	0.056	0.158	-0.001	-0.011	-0.090	0.000
254	A	313	LEU	0	-0.003	0.013	7.794	-0.144	-0.144	0.000	0.000	0.000	0.000
255	A	314	GLY	0	0.052	0.028	11.553	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	315	ASP	-1	-0.729	-0.829	8.140	-0.373	-0.373	0.000	0.000	0.000	0.000
257	A	316	SER	0	0.013	0.003	10.189	0.037	0.037	0.000	0.000	0.000	0.000
258	A	317	THR	0	-0.073	-0.039	9.184	0.018	0.018	0.000	0.000	0.000	0.000
259	A	318	LEU	0	0.031	0.006	9.271	0.023	0.023	0.000	0.000	0.000	0.000
260	A	319	ARG	1	0.888	0.944	11.534	0.073	0.073	0.000	0.000	0.000	0.000
261	A	320	THR	0	-0.023	-0.009	14.428	0.018	0.018	0.000	0.000	0.000	0.000
262	A	321	ILE	0	-0.026	-0.007	12.166	0.012	0.012	0.000	0.000	0.000	0.000
263	A	322	GLN	0	0.019	0.008	15.527	0.018	0.018	0.000	0.000	0.000	0.000
264	A	323	THR	0	-0.024	-0.022	17.355	0.012	0.012	0.000	0.000	0.000	0.000
265	A	324	GLN	0	-0.014	-0.003	19.407	0.013	0.013	0.000	0.000	0.000	0.000
266	A	325	LEU	0	-0.022	-0.017	17.920	0.003	0.003	0.000	0.000	0.000	0.000
267	A	326	LYS	1	0.893	0.962	21.358	-0.035	-0.035	0.000	0.000	0.000	0.000
268	A	327	SER	0	-0.005	-0.017	23.368	0.003	0.003	0.000	0.000	0.000	0.000
269	A	328	MET	0	-0.114	-0.056	22.700	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	329	LEU	0	-0.019	0.003	24.088	0.000	0.000	0.000	0.000	0.000	0.000
271	A	330	SER	0	0.007	-0.010	27.616	0.003	0.003	0.000	0.000	0.000	0.000
272	A	331	ASN	0	-0.068	-0.016	28.759	0.005	0.005	0.000	0.000	0.000	0.000
273	A	332	THR	0	-0.029	-0.007	30.360	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	333	VAL	0	0.008	-0.004	32.351	0.001	0.001	0.000	0.000	0.000	0.000
275	A	334	SER	0	0.030	0.013	34.990	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	335	SER	0	0.014	0.012	37.739	0.001	0.001	0.000	0.000	0.000	0.000
277	A	336	SER	0	-0.006	-0.005	40.186	0.002	0.002	0.000	0.000	0.000	0.000
278	A	337	SER	0	0.018	-0.001	42.288	0.000	0.000	0.000	0.000	0.000	0.000
279	A	338	TYR	0	-0.076	-0.019	38.971	0.002	0.002	0.000	0.000	0.000	0.000
280	A	339	LYS	1	0.869	0.905	37.759	0.012	0.012	0.000	0.000	0.000	0.000
281	A	340	THR	0	0.044	0.025	34.717	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	341	LEU	0	0.073	0.031	29.345	0.001	0.001	0.000	0.000	0.000	0.000
283	A	342	ALA	0	0.080	0.044	33.832	0.002	0.002	0.000	0.000	0.000	0.000
284	A	343	GLN	0	-0.009	0.005	36.125	0.000	0.000	0.000	0.000	0.000	0.000
285	A	344	ILE	0	0.001	0.004	33.976	0.000	0.000	0.000	0.000	0.000	0.000
286	A	345	GLY	0	-0.019	-0.007	36.690	0.001	0.001	0.000	0.000	0.000	0.000
287	A	346	ILE	0	-0.023	-0.008	30.480	0.002	0.002	0.000	0.000	0.000	0.000
288	A	347	THR	0	-0.045	-0.045	32.498	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	348	THR	0	-0.012	-0.032	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	349	ASP	-1	-0.769	-0.837	26.332	0.067	0.067	0.000	0.000	0.000	0.000
291	A	350	PRO	0	-0.017	-0.012	26.932	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	351	SER	0	-0.067	-0.052	25.198	0.001	0.001	0.000	0.000	0.000	0.000
293	A	352	ASP	-1	-0.868	-0.951	20.691	0.097	0.097	0.000	0.000	0.000	0.000
294	A	353	GLY	0	-0.031	-0.027	21.298	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	354	LYS	1	0.814	0.898	21.344	-0.131	-0.131	0.000	0.000	0.000	0.000
296	A	355	LEU	0	-0.001	0.005	24.532	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	356	GLU	-1	-0.798	-0.870	27.617	0.050	0.050	0.000	0.000	0.000	0.000
298	A	357	LEU	0	-0.036	-0.025	30.661	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	358	ASP	-1	-0.840	-0.909	33.297	0.027	0.027	0.000	0.000	0.000	0.000
300	A	359	ALA	0	0.012	-0.011	37.015	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	360	ASP	-1	-0.835	-0.908	38.060	0.021	0.021	0.000	0.000	0.000	0.000
302	A	361	LYS	1	0.820	0.908	39.663	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	362	LEU	0	-0.001	-0.006	35.318	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	363	THR	0	-0.028	-0.039	39.336	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	364	ALA	0	-0.008	-0.002	42.008	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	365	ALA	0	-0.035	-0.010	40.593	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	366	LEU	0	0.001	-0.004	38.021	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	367	LYS	1	0.867	0.923	42.294	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	368	LYS	1	0.927	0.979	45.875	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	369	ASP	-1	-0.864	-0.946	44.615	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	370	ALA	0	0.048	0.030	41.307	0.000	0.000	0.000	0.000	0.000	0.000
312	A	371	SER	0	0.060	0.033	40.279	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	372	GLY	0	-0.012	-0.017	40.498	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	373	VAL	0	-0.019	0.002	36.551	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	374	GLY	0	0.059	0.034	36.322	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	375	ALA	0	-0.026	-0.017	35.805	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	376	LEU	0	-0.045	-0.003	34.102	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	377	ILE	0	0.021	0.005	30.964	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	378	VAL	0	-0.013	0.008	30.942	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	379	GLY	0	0.028	0.023	32.750	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	380	ASP	-1	-0.775	-0.874	34.118	-0.048	-0.048	0.000	0.000	0.000	0.000
322	A	381	GLY	0	0.015	0.023	31.816	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	382	LYS	1	0.788	0.880	30.591	0.044	0.044	0.000	0.000	0.000	0.000
324	A	383	LYS	1	0.907	0.952	30.123	0.048	0.048	0.000	0.000	0.000	0.000
325	A	384	THR	0	-0.043	-0.037	31.499	0.002	0.002	0.000	0.000	0.000	0.000
326	A	385	GLY	0	0.080	0.051	31.992	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	386	ILE	0	-0.004	-0.012	27.810	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	387	THR	0	-0.016	-0.026	26.436	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	388	THR	0	-0.009	0.010	25.776	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	389	THR	0	-0.001	0.002	25.844	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	390	ILE	0	0.047	0.024	21.667	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	391	GLY	0	0.053	0.025	21.335	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	392	SER	0	-0.031	0.007	21.168	-0.019	-0.019	0.000	0.000	0.000	0.000
334	A	393	ASN	0	-0.010	-0.016	19.768	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	394	LEU	0	0.007	0.006	16.736	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	395	THR	0	-0.004	-0.026	16.121	-0.025	-0.025	0.000	0.000	0.000	0.000
337	A	396	SER	0	-0.022	0.003	16.827	-0.032	-0.032	0.000	0.000	0.000	0.000
338	A	397	TRP	0	0.033	0.008	13.489	-0.028	-0.028	0.000	0.000	0.000	0.000
339	A	398	LEU	0	-0.002	-0.001	11.324	-0.059	-0.059	0.000	0.000	0.000	0.000
340	A	399	SER	0	-0.022	-0.012	12.381	-0.037	-0.037	0.000	0.000	0.000	0.000
341	A	400	THR	0	0.001	-0.018	12.388	-0.039	-0.039	0.000	0.000	0.000	0.000
342	A	401	THR	0	0.015	0.009	12.904	-0.039	-0.039	0.000	0.000	0.000	0.000
343	A	402	GLY	0	0.008	0.030	13.103	0.020	0.020	0.000	0.000	0.000	0.000
344	A	403	ILE	0	-0.005	-0.024	11.243	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	404	ILE	0	0.004	0.002	7.438	-0.060	-0.060	0.000	0.000	0.000	0.000
346	A	405	LYS	1	0.812	0.905	6.653	0.708	0.708	0.000	0.000	0.000	0.000
347	A	406	ALA	0	0.020	0.010	7.031	-0.167	-0.167	0.000	0.000	0.000	0.000
348	A	407	ALA	0	-0.006	0.002	6.239	-0.107	-0.107	0.000	0.000	0.000	0.000
349	A	408	THR	0	-0.032	-0.020	2.374	-1.208	-0.393	1.238	-0.484	-1.569	0.001
350	A	409	ASP	-1	-0.822	-0.881	2.909	-3.737	-2.597	0.290	-0.449	-0.980	-0.008
351	A	410	GLY	0	-0.027	0.003	5.715	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	411	VAL	0	-0.093	-0.057	2.366	-2.666	-0.229	2.168	-1.074	-3.531	-0.007

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