FMO DATABASE

FMODB ID: 2N25R

Calculation Name: 1Q5R-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q5R

Chain ID: I

ChEMBL ID:

UniProt ID: Q53080

Base Structure: X-ray

Registration Date: 2023-09-21

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2974242.838152
FMO2-HF: Nuclear repulsion	2882295.103765
FMO2-HF: Total energy	-91947.734387
FMO2-MP2: Total energy	-92220.806949

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(I:-49:LEU)

Summations of interaction energy for fragment #1(I:-49: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.
-3.734	-1.082	0.119	-1.154	-1.616	-0.003

Interaction energy analysis for fragmet #1(I:-49:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.018

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	I	-47	PHE	0	0.010	-0.008	3.126	-3.199	-0.698	0.120	-1.147	-1.474	-0.003
4	I	-46	GLY	0	0.041	0.039	4.856	0.225	0.376	-0.001	-0.007	-0.142	0.000
5	I	-45	SER	0	-0.062	-0.069	7.134	0.241	0.241	0.000	0.000	0.000	0.000
6	I	-44	ASN	0	-0.014	-0.017	10.930	-0.089	-0.089	0.000	0.000	0.000	0.000
7	I	-43	LEU	0	-0.040	-0.023	13.565	0.030	0.030	0.000	0.000	0.000	0.000
8	I	-42	SER	0	-0.009	-0.017	12.742	0.009	0.009	0.000	0.000	0.000	0.000
9	I	-41	SER	0	-0.013	-0.034	13.667	0.047	0.047	0.000	0.000	0.000	0.000
10	I	-40	PHE	0	0.060	0.017	9.654	-0.019	-0.019	0.000	0.000	0.000	0.000
11	I	-39	THR	0	0.024	-0.010	12.850	0.059	0.059	0.000	0.000	0.000	0.000
12	I	-38	ASP	-1	-0.888	-0.908	14.173	-0.192	-0.192	0.000	0.000	0.000	0.000
13	I	-37	TYR	0	-0.005	-0.007	5.733	0.042	0.042	0.000	0.000	0.000	0.000
14	I	-36	LEU	0	-0.031	-0.016	10.916	0.105	0.105	0.000	0.000	0.000	0.000
15	I	-35	ARG	1	0.856	0.899	12.667	0.083	0.083	0.000	0.000	0.000	0.000
16	I	-34	GLY	0	0.006	0.012	12.821	0.038	0.038	0.000	0.000	0.000	0.000
17	I	-33	HIS	1	0.757	0.867	8.293	-0.018	-0.018	0.000	0.000	0.000	0.000
18	I	-32	ALA	0	0.011	0.021	10.305	0.154	0.154	0.000	0.000	0.000	0.000
19	I	-31	PRO	0	0.022	0.016	12.433	-0.063	-0.063	0.000	0.000	0.000	0.000
20	I	-30	GLU	-1	-0.884	-0.953	14.050	0.323	0.323	0.000	0.000	0.000	0.000
21	I	-29	LEU	0	-0.054	-0.016	12.701	-0.019	-0.019	0.000	0.000	0.000	0.000
22	I	-28	LEU	0	-0.004	0.005	16.601	-0.042	-0.042	0.000	0.000	0.000	0.000
23	I	-27	PRO	0	-0.020	-0.024	18.949	0.014	0.014	0.000	0.000	0.000	0.000
24	I	-26	GLU	-1	-0.875	-0.886	21.447	0.016	0.016	0.000	0.000	0.000	0.000
25	I	-25	ASN	0	-0.100	-0.039	20.316	-0.002	-0.002	0.000	0.000	0.000	0.000
26	I	-24	ARG	1	0.835	0.901	22.476	-0.043	-0.043	0.000	0.000	0.000	0.000
27	I	-6	ASP	-1	-0.793	-0.874	38.871	0.018	0.018	0.000	0.000	0.000	0.000
28	I	-5	LEU	0	-0.009	-0.015	33.963	0.001	0.001	0.000	0.000	0.000	0.000
29	I	-4	ALA	0	0.001	-0.003	33.159	0.004	0.004	0.000	0.000	0.000	0.000
30	I	-3	PRO	0	0.007	0.007	33.851	-0.003	-0.003	0.000	0.000	0.000	0.000
31	I	-2	HIS	1	0.803	0.900	34.228	-0.010	-0.010	0.000	0.000	0.000	0.000
32	I	-1	GLY	0	0.009	-0.012	34.368	0.000	0.000	0.000	0.000	0.000	0.000
33	I	1	THR	0	-0.041	-0.013	35.241	0.001	0.001	0.000	0.000	0.000	0.000
34	I	2	THR	0	-0.031	-0.021	37.526	-0.001	-0.001	0.000	0.000	0.000	0.000
35	I	3	ILE	0	-0.035	-0.009	33.649	-0.002	-0.002	0.000	0.000	0.000	0.000
36	I	4	VAL	0	0.001	-0.002	37.864	0.001	0.001	0.000	0.000	0.000	0.000
37	I	5	ALA	0	0.001	0.010	36.730	-0.002	-0.002	0.000	0.000	0.000	0.000
38	I	6	LEU	0	-0.002	-0.012	38.613	0.003	0.003	0.000	0.000	0.000	0.000
39	I	7	THR	0	0.000	0.002	39.507	-0.002	-0.002	0.000	0.000	0.000	0.000
40	I	8	TYR	0	-0.073	-0.053	38.698	0.003	0.003	0.000	0.000	0.000	0.000
41	I	9	LYS	1	0.792	0.887	42.033	0.043	0.043	0.000	0.000	0.000	0.000
42	I	10	GLY	0	0.036	0.018	40.980	-0.002	-0.002	0.000	0.000	0.000	0.000
43	I	11	GLY	0	0.058	0.037	37.556	-0.005	-0.005	0.000	0.000	0.000	0.000
44	I	12	VAL	0	-0.077	-0.013	34.629	0.004	0.004	0.000	0.000	0.000	0.000
45	I	13	LEU	0	-0.030	-0.008	36.172	-0.002	-0.002	0.000	0.000	0.000	0.000
46	I	14	LEU	0	-0.008	-0.002	32.276	0.002	0.002	0.000	0.000	0.000	0.000
47	I	15	ALA	0	0.015	0.005	36.183	0.000	0.000	0.000	0.000	0.000	0.000
48	I	16	GLY	0	-0.003	-0.007	36.103	0.001	0.001	0.000	0.000	0.000	0.000
49	I	17	ASP	-1	-0.797	-0.911	37.158	-0.011	-0.011	0.000	0.000	0.000	0.000
50	I	18	ARG	1	0.865	0.952	34.654	0.020	0.020	0.000	0.000	0.000	0.000
51	I	19	ARG	1	0.779	0.917	38.218	0.004	0.004	0.000	0.000	0.000	0.000
52	I	20	ALA	0	0.031	0.018	36.113	-0.001	-0.001	0.000	0.000	0.000	0.000
53	I	21	THR	0	-0.068	-0.041	38.221	0.001	0.001	0.000	0.000	0.000	0.000
54	I	22	GLN	0	-0.001	-0.006	37.710	0.001	0.001	0.000	0.000	0.000	0.000
55	I	23	GLY	0	0.012	0.000	40.331	0.001	0.001	0.000	0.000	0.000	0.000
56	I	24	ASN	0	-0.025	-0.022	43.657	-0.001	-0.001	0.000	0.000	0.000	0.000
57	I	25	LEU	0	-0.034	-0.002	42.957	-0.001	-0.001	0.000	0.000	0.000	0.000
58	I	26	ILE	0	0.005	-0.010	41.991	0.000	0.000	0.000	0.000	0.000	0.000
59	I	27	ALA	0	-0.022	-0.009	37.418	0.001	0.001	0.000	0.000	0.000	0.000
60	I	28	SER	0	-0.039	-0.044	36.322	0.001	0.001	0.000	0.000	0.000	0.000
61	I	29	ARG	1	0.862	0.909	38.348	0.000	0.000	0.000	0.000	0.000	0.000
62	I	30	ASP	-1	-0.820	-0.889	35.855	-0.001	-0.001	0.000	0.000	0.000	0.000
63	I	31	VAL	0	-0.001	0.008	32.722	-0.002	-0.002	0.000	0.000	0.000	0.000
64	I	32	GLU	-1	-0.772	-0.864	29.961	-0.035	-0.035	0.000	0.000	0.000	0.000
65	I	33	ALA	0	-0.021	-0.004	30.982	0.000	0.000	0.000	0.000	0.000	0.000
66	I	34	VAL	0	-0.046	-0.032	31.094	-0.001	-0.001	0.000	0.000	0.000	0.000
67	I	35	TYR	0	-0.022	-0.027	26.011	0.002	0.002	0.000	0.000	0.000	0.000
68	I	36	VAL	0	0.050	0.027	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
69	I	37	THR	0	-0.104	-0.066	23.635	0.003	0.003	0.000	0.000	0.000	0.000
70	I	38	ASP	-1	-0.757	-0.859	22.322	-0.162	-0.162	0.000	0.000	0.000	0.000
71	I	39	GLU	-1	-0.877	-0.936	23.797	-0.117	-0.117	0.000	0.000	0.000	0.000
72	I	40	TYR	0	-0.024	-0.012	26.094	0.006	0.006	0.000	0.000	0.000	0.000
73	I	41	SER	0	-0.050	-0.068	25.791	0.006	0.006	0.000	0.000	0.000	0.000
74	I	42	ALA	0	0.064	0.040	27.462	-0.002	-0.002	0.000	0.000	0.000	0.000
75	I	43	ALA	0	-0.002	-0.003	27.651	0.003	0.003	0.000	0.000	0.000	0.000
76	I	44	GLY	0	0.059	0.035	29.592	0.001	0.001	0.000	0.000	0.000	0.000
77	I	45	ILE	0	-0.077	-0.037	26.952	-0.001	-0.001	0.000	0.000	0.000	0.000
78	I	46	ALA	0	0.042	0.050	31.357	0.004	0.004	0.000	0.000	0.000	0.000
79	I	47	GLY	0	0.035	0.009	33.230	0.000	0.000	0.000	0.000	0.000	0.000
80	I	48	THR	0	0.003	-0.023	31.114	0.001	0.001	0.000	0.000	0.000	0.000
81	I	49	ALA	0	0.039	0.011	30.523	-0.001	-0.001	0.000	0.000	0.000	0.000
82	I	50	GLY	0	-0.002	0.003	27.821	-0.003	-0.003	0.000	0.000	0.000	0.000
83	I	51	ILE	0	0.000	-0.002	26.158	0.000	0.000	0.000	0.000	0.000	0.000
84	I	52	ALA	0	0.032	0.014	26.070	-0.006	-0.006	0.000	0.000	0.000	0.000
85	I	53	ILE	0	0.015	0.008	24.298	-0.008	-0.008	0.000	0.000	0.000	0.000
86	I	54	GLU	-1	-0.853	-0.896	21.013	0.036	0.036	0.000	0.000	0.000	0.000
87	I	55	LEU	0	-0.005	-0.001	21.549	-0.012	-0.012	0.000	0.000	0.000	0.000
88	I	56	VAL	0	0.035	0.010	22.660	-0.015	-0.015	0.000	0.000	0.000	0.000
89	I	57	ARG	1	0.951	0.987	16.517	0.002	0.002	0.000	0.000	0.000	0.000
90	I	58	LEU	0	-0.027	-0.017	16.567	-0.019	-0.019	0.000	0.000	0.000	0.000
91	I	59	PHE	0	0.026	-0.009	18.111	-0.028	-0.028	0.000	0.000	0.000	0.000
92	I	60	ALA	0	0.057	0.034	19.952	-0.019	-0.019	0.000	0.000	0.000	0.000
93	I	61	VAL	0	-0.043	-0.015	13.603	-0.025	-0.025	0.000	0.000	0.000	0.000
94	I	62	GLU	-1	-0.761	-0.849	15.139	-0.259	-0.259	0.000	0.000	0.000	0.000
95	I	63	LEU	0	-0.010	0.009	16.649	-0.036	-0.036	0.000	0.000	0.000	0.000
96	I	64	GLU	-1	-0.797	-0.881	15.117	-0.291	-0.291	0.000	0.000	0.000	0.000
97	I	65	HIS	0	-0.119	-0.067	8.876	-0.076	-0.076	0.000	0.000	0.000	0.000
98	I	66	TYR	0	-0.021	-0.032	13.550	-0.052	-0.052	0.000	0.000	0.000	0.000
99	I	67	GLU	-1	-0.898	-0.950	15.853	-0.274	-0.274	0.000	0.000	0.000	0.000
100	I	68	LYS	1	0.774	0.865	12.058	0.387	0.387	0.000	0.000	0.000	0.000
101	I	69	ILE	0	-0.100	-0.032	9.090	-0.100	-0.100	0.000	0.000	0.000	0.000
102	I	70	GLU	-1	-0.826	-0.874	12.707	-0.407	-0.407	0.000	0.000	0.000	0.000
103	I	71	GLY	0	-0.055	-0.013	16.158	0.028	0.028	0.000	0.000	0.000	0.000
104	I	72	VAL	0	-0.026	-0.018	17.782	0.034	0.034	0.000	0.000	0.000	0.000
105	I	73	PRO	0	0.039	0.031	19.912	-0.017	-0.017	0.000	0.000	0.000	0.000
106	I	74	LEU	0	-0.068	-0.032	20.666	0.011	0.011	0.000	0.000	0.000	0.000
107	I	75	THR	0	0.047	0.004	23.495	0.007	0.007	0.000	0.000	0.000	0.000
108	I	76	PHE	0	-0.003	0.009	26.773	-0.001	-0.001	0.000	0.000	0.000	0.000
109	I	77	ASP	-1	-0.733	-0.857	28.508	-0.079	-0.079	0.000	0.000	0.000	0.000
110	I	78	GLY	0	-0.006	0.004	25.542	0.005	0.005	0.000	0.000	0.000	0.000
111	I	79	LYS	1	0.837	0.913	23.721	0.140	0.140	0.000	0.000	0.000	0.000
112	I	80	ALA	0	0.055	0.018	25.119	0.007	0.007	0.000	0.000	0.000	0.000
113	I	81	ASN	0	0.006	-0.004	25.972	0.017	0.017	0.000	0.000	0.000	0.000
114	I	82	ARG	1	0.817	0.913	18.647	0.158	0.158	0.000	0.000	0.000	0.000
115	I	83	LEU	0	0.059	0.031	23.431	0.011	0.011	0.000	0.000	0.000	0.000
116	I	84	ALA	0	0.024	0.014	25.194	0.011	0.011	0.000	0.000	0.000	0.000
117	I	85	SER	0	-0.075	-0.045	22.860	0.007	0.007	0.000	0.000	0.000	0.000
118	I	86	MET	0	-0.041	0.000	19.854	0.015	0.015	0.000	0.000	0.000	0.000
119	I	87	VAL	0	-0.019	-0.003	23.758	0.014	0.014	0.000	0.000	0.000	0.000
120	I	88	ARG	1	0.962	0.980	26.020	0.023	0.023	0.000	0.000	0.000	0.000
121	I	89	GLY	0	-0.006	-0.007	24.216	0.008	0.008	0.000	0.000	0.000	0.000
122	I	90	ASN	0	0.041	0.011	25.237	0.018	0.018	0.000	0.000	0.000	0.000
123	I	91	LEU	0	0.023	0.027	27.140	0.005	0.005	0.000	0.000	0.000	0.000
124	I	92	GLY	0	0.031	0.003	29.143	0.002	0.002	0.000	0.000	0.000	0.000
125	I	93	ALA	0	0.026	0.021	28.604	0.004	0.004	0.000	0.000	0.000	0.000
126	I	94	ALA	0	-0.008	-0.007	30.579	-0.001	-0.001	0.000	0.000	0.000	0.000
127	I	95	MET	0	-0.056	-0.031	33.032	-0.001	-0.001	0.000	0.000	0.000	0.000
128	I	96	GLN	0	-0.080	-0.043	31.354	0.005	0.005	0.000	0.000	0.000	0.000
129	I	97	GLY	0	0.008	0.011	35.447	0.002	0.002	0.000	0.000	0.000	0.000
130	I	98	LEU	0	-0.018	0.001	30.224	-0.002	-0.002	0.000	0.000	0.000	0.000
131	I	99	ALA	0	-0.019	-0.010	31.175	-0.001	-0.001	0.000	0.000	0.000	0.000
132	I	100	VAL	0	-0.029	-0.022	28.412	0.001	0.001	0.000	0.000	0.000	0.000
133	I	101	VAL	0	-0.004	-0.001	31.922	-0.001	-0.001	0.000	0.000	0.000	0.000
134	I	102	PRO	0	-0.013	0.000	28.853	0.001	0.001	0.000	0.000	0.000	0.000
135	I	103	LEU	0	-0.038	-0.013	31.397	0.002	0.002	0.000	0.000	0.000	0.000
136	I	104	LEU	0	-0.030	0.000	27.883	-0.001	-0.001	0.000	0.000	0.000	0.000
137	I	105	VAL	0	0.013	-0.008	31.247	0.004	0.004	0.000	0.000	0.000	0.000
138	I	106	GLY	0	0.039	-0.002	30.742	-0.006	-0.006	0.000	0.000	0.000	0.000
139	I	107	TYR	0	-0.069	-0.024	31.414	0.006	0.006	0.000	0.000	0.000	0.000
140	I	108	ASP	-1	-0.841	-0.950	31.536	-0.108	-0.108	0.000	0.000	0.000	0.000
141	I	109	LEU	0	0.028	0.001	28.495	0.003	0.003	0.000	0.000	0.000	0.000
142	I	110	ASP	-1	-0.885	-0.903	29.546	-0.134	-0.134	0.000	0.000	0.000	0.000
143	I	111	ALA	0	-0.049	-0.018	32.825	0.004	0.004	0.000	0.000	0.000	0.000
144	I	112	ASP	-1	-0.929	-0.967	36.453	-0.075	-0.075	0.000	0.000	0.000	0.000
145	I	113	ASP	-1	-0.844	-0.892	39.826	-0.055	-0.055	0.000	0.000	0.000	0.000
146	I	114	GLU	-1	-0.778	-0.888	36.942	-0.084	-0.084	0.000	0.000	0.000	0.000
147	I	115	SER	0	-0.133	-0.075	39.917	0.002	0.002	0.000	0.000	0.000	0.000
148	I	116	ARG	1	0.749	0.830	41.197	0.053	0.053	0.000	0.000	0.000	0.000
149	I	117	ALA	0	0.039	0.042	35.882	0.001	0.001	0.000	0.000	0.000	0.000
150	I	118	GLY	0	0.012	0.013	35.667	-0.004	-0.004	0.000	0.000	0.000	0.000
151	I	119	ARG	1	0.729	0.844	33.452	0.084	0.084	0.000	0.000	0.000	0.000
152	I	120	ILE	0	0.023	-0.008	35.024	-0.001	-0.001	0.000	0.000	0.000	0.000
153	I	121	VAL	0	-0.038	-0.018	32.224	0.001	0.001	0.000	0.000	0.000	0.000
154	I	122	SER	0	-0.032	-0.034	33.892	0.001	0.001	0.000	0.000	0.000	0.000
155	I	123	TYR	0	0.003	-0.034	28.772	-0.004	-0.004	0.000	0.000	0.000	0.000
156	I	124	ASP	-1	-0.845	-0.888	33.895	-0.012	-0.012	0.000	0.000	0.000	0.000
157	I	125	VAL	0	0.031	0.002	33.052	-0.001	-0.001	0.000	0.000	0.000	0.000
158	I	126	VAL	0	-0.065	-0.034	32.329	0.003	0.003	0.000	0.000	0.000	0.000
159	I	127	GLY	0	-0.001	-0.007	29.940	-0.001	-0.001	0.000	0.000	0.000	0.000
160	I	128	GLY	0	-0.029	-0.006	30.754	-0.007	-0.007	0.000	0.000	0.000	0.000
161	I	129	ARG	1	0.806	0.883	30.059	0.077	0.077	0.000	0.000	0.000	0.000
162	I	130	TYR	0	-0.074	-0.060	33.672	-0.001	-0.001	0.000	0.000	0.000	0.000
163	I	131	GLU	-1	-0.771	-0.866	35.818	-0.063	-0.063	0.000	0.000	0.000	0.000
164	I	132	GLU	-1	-0.862	-0.895	37.635	-0.032	-0.032	0.000	0.000	0.000	0.000
165	I	133	ARG	1	0.872	0.917	39.230	0.054	0.054	0.000	0.000	0.000	0.000
166	I	134	ALA	0	-0.012	-0.004	41.839	0.001	0.001	0.000	0.000	0.000	0.000
167	I	135	GLY	0	0.005	0.009	43.072	0.002	0.002	0.000	0.000	0.000	0.000
168	I	136	TYR	0	0.001	-0.004	41.892	0.000	0.000	0.000	0.000	0.000	0.000
169	I	137	HIS	0	0.047	0.035	38.140	0.003	0.003	0.000	0.000	0.000	0.000
170	I	138	ALA	0	0.013	0.000	39.464	0.000	0.000	0.000	0.000	0.000	0.000
171	I	139	VAL	0	-0.012	-0.006	35.094	0.001	0.001	0.000	0.000	0.000	0.000
172	I	140	GLY	0	0.098	0.037	38.579	0.000	0.000	0.000	0.000	0.000	0.000
173	I	141	SER	0	-0.073	-0.051	39.378	-0.001	-0.001	0.000	0.000	0.000	0.000
174	I	142	GLY	0	0.093	0.040	42.817	0.000	0.000	0.000	0.000	0.000	0.000
175	I	143	SER	0	-0.089	-0.047	41.249	-0.002	-0.002	0.000	0.000	0.000	0.000
176	I	144	LEU	0	-0.011	0.000	43.340	-0.002	-0.002	0.000	0.000	0.000	0.000
177	I	145	PHE	0	0.070	0.036	46.558	-0.001	-0.001	0.000	0.000	0.000	0.000
178	I	146	ALA	0	0.073	0.044	44.314	-0.001	-0.001	0.000	0.000	0.000	0.000
179	I	147	LYS	1	0.860	0.916	42.328	0.021	0.021	0.000	0.000	0.000	0.000
180	I	148	SER	0	-0.090	-0.057	46.506	-0.001	-0.001	0.000	0.000	0.000	0.000
181	I	149	ALA	0	0.030	0.033	48.925	0.000	0.000	0.000	0.000	0.000	0.000
182	I	150	LEU	0	0.078	0.034	44.616	-0.001	-0.001	0.000	0.000	0.000	0.000
183	I	151	LYS	1	0.854	0.942	48.581	0.021	0.021	0.000	0.000	0.000	0.000
184	I	152	LYS	1	0.800	0.884	51.088	0.019	0.019	0.000	0.000	0.000	0.000
185	I	153	ILE	0	0.039	0.024	48.888	0.000	0.000	0.000	0.000	0.000	0.000
186	I	154	TYR	0	-0.040	-0.017	44.311	-0.001	-0.001	0.000	0.000	0.000	0.000
187	I	155	SER	0	-0.015	-0.002	49.247	0.001	0.001	0.000	0.000	0.000	0.000
188	I	156	PRO	0	0.001	-0.011	47.309	-0.001	-0.001	0.000	0.000	0.000	0.000
189	I	157	ASP	-1	-0.788	-0.853	46.497	-0.046	-0.046	0.000	0.000	0.000	0.000
190	I	158	SER	0	-0.038	-0.019	47.210	-0.001	-0.001	0.000	0.000	0.000	0.000
191	I	159	ASP	-1	-0.799	-0.896	45.882	-0.039	-0.039	0.000	0.000	0.000	0.000
192	I	160	GLU	-1	-0.807	-0.862	39.005	-0.055	-0.055	0.000	0.000	0.000	0.000
193	I	161	GLU	-1	-0.936	-0.969	43.441	-0.031	-0.031	0.000	0.000	0.000	0.000
194	I	162	THR	0	-0.025	-0.041	45.666	0.002	0.002	0.000	0.000	0.000	0.000
195	I	163	ALA	0	0.032	0.022	43.484	0.002	0.002	0.000	0.000	0.000	0.000
196	I	164	LEU	0	0.016	0.009	40.219	0.002	0.002	0.000	0.000	0.000	0.000
197	I	165	ARG	1	0.783	0.870	43.339	0.025	0.025	0.000	0.000	0.000	0.000
198	I	166	ALA	0	0.048	0.020	46.669	0.002	0.002	0.000	0.000	0.000	0.000
199	I	167	ALA	0	-0.007	-0.001	41.879	0.002	0.002	0.000	0.000	0.000	0.000
200	I	168	ILE	0	-0.008	-0.003	42.784	0.002	0.002	0.000	0.000	0.000	0.000
201	I	169	GLU	-1	-0.814	-0.885	44.890	-0.019	-0.019	0.000	0.000	0.000	0.000
202	I	170	SER	0	-0.022	-0.017	45.055	0.001	0.001	0.000	0.000	0.000	0.000
203	I	171	LEU	0	-0.043	-0.037	40.764	0.002	0.002	0.000	0.000	0.000	0.000
204	I	172	TYR	0	-0.049	-0.031	45.204	0.002	0.002	0.000	0.000	0.000	0.000
205	I	173	ASP	-1	-0.852	-0.932	48.643	-0.015	-0.015	0.000	0.000	0.000	0.000
206	I	174	ALA	0	-0.063	-0.043	45.683	0.001	0.001	0.000	0.000	0.000	0.000
207	I	175	ALA	0	-0.098	-0.046	47.466	0.002	0.002	0.000	0.000	0.000	0.000
208	I	176	ASP	-1	-0.933	-0.954	48.362	-0.007	-0.007	0.000	0.000	0.000	0.000
209	I	177	ASP	-1	-0.918	-0.957	50.799	-0.006	-0.006	0.000	0.000	0.000	0.000
210	I	178	ASP	-1	-0.825	-0.860	44.678	-0.001	-0.001	0.000	0.000	0.000	0.000
211	I	179	SER	0	-0.018	-0.015	47.215	0.000	0.000	0.000	0.000	0.000	0.000
212	I	180	ALA	0	-0.066	-0.042	42.958	0.001	0.001	0.000	0.000	0.000	0.000
213	I	181	THR	0	-0.002	-0.002	42.586	-0.001	-0.001	0.000	0.000	0.000	0.000
214	I	182	GLY	0	-0.014	-0.018	43.935	0.001	0.001	0.000	0.000	0.000	0.000
215	I	183	GLY	0	0.064	0.035	43.982	0.001	0.001	0.000	0.000	0.000	0.000
216	I	184	PRO	0	0.003	-0.005	44.735	0.001	0.001	0.000	0.000	0.000	0.000
217	I	185	ASP	-1	-0.790	-0.842	46.305	-0.003	-0.003	0.000	0.000	0.000	0.000
218	I	186	LEU	0	0.056	0.017	48.037	0.001	0.001	0.000	0.000	0.000	0.000
219	I	187	THR	0	-0.047	-0.027	49.865	0.000	0.000	0.000	0.000	0.000	0.000
220	I	188	ARG	1	0.781	0.853	46.950	0.003	0.003	0.000	0.000	0.000	0.000
221	I	189	GLY	0	-0.017	0.013	46.056	0.000	0.000	0.000	0.000	0.000	0.000
222	I	190	ILE	0	-0.016	0.004	41.763	-0.001	-0.001	0.000	0.000	0.000	0.000
223	I	191	TYR	0	0.065	0.010	41.806	0.000	0.000	0.000	0.000	0.000	0.000
224	I	192	PRO	0	-0.002	-0.004	39.753	0.000	0.000	0.000	0.000	0.000	0.000
225	I	193	THR	0	0.019	0.015	33.084	0.000	0.000	0.000	0.000	0.000	0.000
226	I	194	ALA	0	-0.010	-0.017	36.227	0.001	0.001	0.000	0.000	0.000	0.000
227	I	195	VAL	0	-0.012	0.003	30.960	-0.001	-0.001	0.000	0.000	0.000	0.000
228	I	196	THR	0	-0.058	-0.039	34.263	0.002	0.002	0.000	0.000	0.000	0.000
229	I	197	ILE	0	-0.006	0.010	30.520	-0.005	-0.005	0.000	0.000	0.000	0.000
230	I	198	THR	0	-0.014	-0.013	33.881	0.003	0.003	0.000	0.000	0.000	0.000
231	I	199	GLN	0	-0.013	-0.022	33.641	-0.005	-0.005	0.000	0.000	0.000	0.000
232	I	200	ALA	0	-0.050	-0.033	33.075	-0.006	-0.006	0.000	0.000	0.000	0.000
233	I	201	GLY	0	0.060	0.051	30.280	-0.004	-0.004	0.000	0.000	0.000	0.000
234	I	202	ALA	0	-0.032	-0.014	28.477	0.008	0.008	0.000	0.000	0.000	0.000
235	I	203	VAL	0	-0.014	-0.012	29.930	-0.002	-0.002	0.000	0.000	0.000	0.000
236	I	204	HIS	0	-0.028	-0.024	29.050	-0.001	-0.001	0.000	0.000	0.000	0.000
237	I	205	VAL	0	-0.023	-0.005	33.142	0.000	0.000	0.000	0.000	0.000	0.000
238	I	206	SER	0	0.001	0.011	36.858	0.002	0.002	0.000	0.000	0.000	0.000
239	I	207	GLU	-1	-0.853	-0.944	38.614	-0.019	-0.019	0.000	0.000	0.000	0.000
240	I	208	GLU	-1	-0.939	-0.957	40.431	-0.028	-0.028	0.000	0.000	0.000	0.000
241	I	209	THR	0	0.022	0.001	41.860	0.002	0.002	0.000	0.000	0.000	0.000
242	I	210	THR	0	-0.005	-0.003	40.402	0.001	0.001	0.000	0.000	0.000	0.000
243	I	211	SER	0	-0.023	-0.022	43.104	0.002	0.002	0.000	0.000	0.000	0.000
244	I	212	GLU	-1	-0.811	-0.891	45.751	-0.021	-0.021	0.000	0.000	0.000	0.000
245	I	213	LEU	0	-0.042	-0.025	44.434	0.001	0.001	0.000	0.000	0.000	0.000
246	I	214	ALA	0	0.030	0.015	46.545	0.001	0.001	0.000	0.000	0.000	0.000
247	I	215	ARG	1	0.842	0.907	47.322	0.021	0.021	0.000	0.000	0.000	0.000
248	I	216	ARG	1	0.807	0.900	50.510	0.026	0.026	0.000	0.000	0.000	0.000
249	I	217	ILE	0	-0.009	0.003	48.334	-0.001	-0.001	0.000	0.000	0.000	0.000
250	I	218	VAL	0	-0.043	-0.006	52.542	0.001	0.001	0.000	0.000	0.000	0.000
251	I	219	ALA	0	-0.041	-0.013	54.955	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:-49:LEU)