FMO DATABASE

FMODB ID: 76GZK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2971182.3044
FMO2-HF: Nuclear repulsion	2879235.889683
FMO2-HF: Total energy	-91946.414718
FMO2-MP2: Total energy	-92219.622484

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.
-4.709	-2.001	0.118	-1.34	-1.487	-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 : -0.024 / q_NPA : -0.022

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	0.019	-0.003	3.049	-4.035	-1.327	0.118	-1.340	-1.487	-0.003
4	I	-46	GLY	0	0.026	0.029	5.473	0.344	0.344	0.000	0.000	0.000	0.000
5	I	-45	SER	0	-0.078	-0.063	7.485	0.125	0.125	0.000	0.000	0.000	0.000
6	I	-44	ASN	0	0.015	-0.002	11.240	-0.098	-0.098	0.000	0.000	0.000	0.000
7	I	-43	LEU	0	-0.041	-0.021	13.626	0.010	0.010	0.000	0.000	0.000	0.000
8	I	-42	SER	0	0.005	-0.009	12.774	0.005	0.005	0.000	0.000	0.000	0.000
9	I	-41	SER	0	-0.036	-0.046	13.860	0.048	0.048	0.000	0.000	0.000	0.000
10	I	-40	PHE	0	0.072	0.017	9.544	0.012	0.012	0.000	0.000	0.000	0.000
11	I	-39	THR	0	0.003	-0.020	12.743	0.065	0.065	0.000	0.000	0.000	0.000
12	I	-38	ASP	-1	-0.889	-0.915	14.627	-0.075	-0.075	0.000	0.000	0.000	0.000
13	I	-37	TYR	0	0.000	0.002	6.037	0.080	0.080	0.000	0.000	0.000	0.000
14	I	-36	LEU	0	-0.009	-0.002	10.917	0.130	0.130	0.000	0.000	0.000	0.000
15	I	-35	ARG	1	0.862	0.894	12.521	0.025	0.025	0.000	0.000	0.000	0.000
16	I	-34	GLY	0	-0.008	-0.002	12.898	0.019	0.019	0.000	0.000	0.000	0.000
17	I	-33	HIS	1	0.755	0.868	8.009	-0.485	-0.485	0.000	0.000	0.000	0.000
18	I	-32	ALA	0	-0.014	0.009	10.310	0.152	0.152	0.000	0.000	0.000	0.000
19	I	-31	PRO	0	0.012	0.011	12.491	-0.072	-0.072	0.000	0.000	0.000	0.000
20	I	-30	GLU	-1	-0.887	-0.952	13.716	0.452	0.452	0.000	0.000	0.000	0.000
21	I	-29	LEU	0	-0.043	-0.022	12.552	-0.031	-0.031	0.000	0.000	0.000	0.000
22	I	-28	LEU	0	-0.035	0.006	16.558	-0.044	-0.044	0.000	0.000	0.000	0.000
23	I	-27	PRO	0	0.013	-0.005	18.740	0.009	0.009	0.000	0.000	0.000	0.000
24	I	-26	GLU	-1	-0.876	-0.902	21.361	0.073	0.073	0.000	0.000	0.000	0.000
25	I	-25	ASN	0	-0.077	-0.022	20.530	0.000	0.000	0.000	0.000	0.000	0.000
26	I	-24	ARG	1	0.876	0.920	22.217	-0.096	-0.096	0.000	0.000	0.000	0.000
27	I	-6	ASP	-1	-0.804	-0.886	38.844	0.032	0.032	0.000	0.000	0.000	0.000
28	I	-5	LEU	0	-0.032	-0.027	33.995	0.000	0.000	0.000	0.000	0.000	0.000
29	I	-4	ALA	0	-0.005	-0.010	32.855	0.004	0.004	0.000	0.000	0.000	0.000
30	I	-3	PRO	0	0.005	0.002	33.590	-0.003	-0.003	0.000	0.000	0.000	0.000
31	I	-2	HIS	1	0.775	0.877	34.173	-0.024	-0.024	0.000	0.000	0.000	0.000
32	I	-1	GLY	0	-0.063	-0.038	34.272	-0.002	-0.002	0.000	0.000	0.000	0.000
33	I	1	THR	0	-0.008	0.010	34.985	0.000	0.000	0.000	0.000	0.000	0.000
34	I	2	THR	0	-0.003	0.003	37.068	-0.001	-0.001	0.000	0.000	0.000	0.000
35	I	3	ILE	0	-0.051	-0.019	33.685	-0.002	-0.002	0.000	0.000	0.000	0.000
36	I	4	VAL	0	0.007	-0.001	37.896	0.000	0.000	0.000	0.000	0.000	0.000
37	I	5	ALA	0	-0.006	0.007	36.860	-0.002	-0.002	0.000	0.000	0.000	0.000
38	I	6	LEU	0	0.008	0.001	38.762	0.002	0.002	0.000	0.000	0.000	0.000
39	I	7	THR	0	0.026	0.009	39.713	-0.002	-0.002	0.000	0.000	0.000	0.000
40	I	8	TYR	0	-0.118	-0.070	38.911	0.003	0.003	0.000	0.000	0.000	0.000
41	I	9	LYS	1	0.852	0.924	41.996	0.038	0.038	0.000	0.000	0.000	0.000
42	I	10	GLY	0	0.000	0.017	40.881	-0.002	-0.002	0.000	0.000	0.000	0.000
43	I	11	GLY	0	0.135	0.052	37.355	-0.003	-0.003	0.000	0.000	0.000	0.000
44	I	12	VAL	0	-0.092	-0.019	34.813	0.004	0.004	0.000	0.000	0.000	0.000
45	I	13	LEU	0	-0.041	-0.014	36.146	-0.002	-0.002	0.000	0.000	0.000	0.000
46	I	14	LEU	0	-0.011	-0.001	32.227	0.003	0.003	0.000	0.000	0.000	0.000
47	I	15	ALA	0	0.021	0.002	36.063	-0.001	-0.001	0.000	0.000	0.000	0.000
48	I	16	GLY	0	-0.019	-0.015	36.272	0.001	0.001	0.000	0.000	0.000	0.000
49	I	17	ASP	-1	-0.779	-0.905	37.308	0.001	0.001	0.000	0.000	0.000	0.000
50	I	18	ARG	1	0.848	0.918	34.926	0.006	0.006	0.000	0.000	0.000	0.000
51	I	19	ARG	1	0.849	0.958	38.079	-0.006	-0.006	0.000	0.000	0.000	0.000
52	I	20	ALA	0	0.036	0.031	35.820	0.000	0.000	0.000	0.000	0.000	0.000
53	I	21	THR	0	-0.013	-0.002	37.820	0.002	0.002	0.000	0.000	0.000	0.000
54	I	22	GLN	0	0.026	0.004	37.289	0.002	0.002	0.000	0.000	0.000	0.000
55	I	23	GLY	0	0.002	0.019	39.978	0.001	0.001	0.000	0.000	0.000	0.000
56	I	24	ASN	0	-0.022	-0.025	43.180	0.000	0.000	0.000	0.000	0.000	0.000
57	I	25	LEU	0	-0.025	-0.007	42.807	-0.002	-0.002	0.000	0.000	0.000	0.000
58	I	26	ILE	0	-0.021	-0.014	41.657	0.000	0.000	0.000	0.000	0.000	0.000
59	I	27	ALA	0	-0.036	-0.029	37.369	0.001	0.001	0.000	0.000	0.000	0.000
60	I	28	SER	0	-0.019	-0.021	35.949	0.001	0.001	0.000	0.000	0.000	0.000
61	I	29	ARG	1	0.928	0.955	37.922	-0.010	-0.010	0.000	0.000	0.000	0.000
62	I	30	ASP	-1	-0.837	-0.899	35.678	0.010	0.010	0.000	0.000	0.000	0.000
63	I	31	VAL	0	0.015	0.007	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
64	I	32	GLU	-1	-0.899	-0.934	30.483	-0.023	-0.023	0.000	0.000	0.000	0.000
65	I	33	ALA	0	-0.012	-0.011	30.808	0.001	0.001	0.000	0.000	0.000	0.000
66	I	34	VAL	0	-0.013	-0.007	31.094	-0.001	-0.001	0.000	0.000	0.000	0.000
67	I	35	TYR	0	-0.004	-0.011	25.761	0.003	0.003	0.000	0.000	0.000	0.000
68	I	36	VAL	0	0.038	0.022	25.509	-0.001	-0.001	0.000	0.000	0.000	0.000
69	I	37	THR	0	-0.060	-0.042	23.549	0.002	0.002	0.000	0.000	0.000	0.000
70	I	38	ASP	-1	-0.771	-0.869	22.247	-0.141	-0.141	0.000	0.000	0.000	0.000
71	I	39	GLU	-1	-0.910	-0.937	23.793	-0.112	-0.112	0.000	0.000	0.000	0.000
72	I	40	TYR	0	-0.011	-0.001	25.853	0.007	0.007	0.000	0.000	0.000	0.000
73	I	41	SER	0	-0.048	-0.085	26.074	0.006	0.006	0.000	0.000	0.000	0.000
74	I	42	ALA	0	0.013	0.022	27.222	-0.003	-0.003	0.000	0.000	0.000	0.000
75	I	43	ALA	0	0.002	-0.013	27.666	0.001	0.001	0.000	0.000	0.000	0.000
76	I	44	GLY	0	0.030	0.027	29.319	0.002	0.002	0.000	0.000	0.000	0.000
77	I	45	ILE	0	-0.068	-0.039	26.726	0.000	0.000	0.000	0.000	0.000	0.000
78	I	46	ALA	0	0.015	0.023	31.145	0.004	0.004	0.000	0.000	0.000	0.000
79	I	47	GLY	0	0.057	0.034	33.443	0.001	0.001	0.000	0.000	0.000	0.000
80	I	48	THR	0	0.046	0.006	30.986	0.000	0.000	0.000	0.000	0.000	0.000
81	I	49	ALA	0	0.056	0.019	30.437	0.000	0.000	0.000	0.000	0.000	0.000
82	I	50	GLY	0	-0.008	0.006	27.859	-0.002	-0.002	0.000	0.000	0.000	0.000
83	I	51	ILE	0	-0.003	-0.007	26.122	0.001	0.001	0.000	0.000	0.000	0.000
84	I	52	ALA	0	0.035	0.013	25.786	-0.003	-0.003	0.000	0.000	0.000	0.000
85	I	53	ILE	0	0.012	0.007	24.018	-0.007	-0.007	0.000	0.000	0.000	0.000
86	I	54	GLU	-1	-0.861	-0.901	20.649	0.085	0.085	0.000	0.000	0.000	0.000
87	I	55	LEU	0	0.000	-0.006	21.371	-0.008	-0.008	0.000	0.000	0.000	0.000
88	I	56	VAL	0	0.047	0.018	22.342	-0.013	-0.013	0.000	0.000	0.000	0.000
89	I	57	ARG	1	0.949	0.981	16.333	-0.041	-0.041	0.000	0.000	0.000	0.000
90	I	58	LEU	0	-0.014	-0.003	16.194	-0.019	-0.019	0.000	0.000	0.000	0.000
91	I	59	PHE	0	0.038	-0.006	18.005	-0.026	-0.026	0.000	0.000	0.000	0.000
92	I	60	ALA	0	0.052	0.041	19.703	-0.019	-0.019	0.000	0.000	0.000	0.000
93	I	61	VAL	0	-0.040	-0.020	13.162	-0.025	-0.025	0.000	0.000	0.000	0.000
94	I	62	GLU	-1	-0.794	-0.862	15.468	-0.195	-0.195	0.000	0.000	0.000	0.000
95	I	63	LEU	0	0.002	0.008	16.807	-0.035	-0.035	0.000	0.000	0.000	0.000
96	I	64	GLU	-1	-0.785	-0.883	15.350	-0.256	-0.256	0.000	0.000	0.000	0.000
97	I	65	HIS	0	-0.116	-0.069	8.847	-0.071	-0.071	0.000	0.000	0.000	0.000
98	I	66	TYR	0	0.057	0.023	13.820	-0.050	-0.050	0.000	0.000	0.000	0.000
99	I	67	GLU	-1	-0.882	-0.932	16.157	-0.253	-0.253	0.000	0.000	0.000	0.000
100	I	68	LYS	1	0.742	0.857	12.427	0.329	0.329	0.000	0.000	0.000	0.000
101	I	69	ILE	0	-0.103	-0.036	9.514	-0.090	-0.090	0.000	0.000	0.000	0.000
102	I	70	GLU	-1	-0.864	-0.917	13.249	-0.414	-0.414	0.000	0.000	0.000	0.000
103	I	71	GLY	0	-0.068	-0.020	16.402	0.024	0.024	0.000	0.000	0.000	0.000
104	I	72	VAL	0	-0.043	-0.024	17.943	0.034	0.034	0.000	0.000	0.000	0.000
105	I	73	PRO	0	0.057	0.041	19.878	-0.016	-0.016	0.000	0.000	0.000	0.000
106	I	74	LEU	0	-0.045	-0.025	20.610	0.008	0.008	0.000	0.000	0.000	0.000
107	I	75	THR	0	0.039	0.028	23.347	0.007	0.007	0.000	0.000	0.000	0.000
108	I	76	PHE	0	0.069	0.041	26.523	0.001	0.001	0.000	0.000	0.000	0.000
109	I	77	ASP	-1	-0.759	-0.872	28.264	-0.065	-0.065	0.000	0.000	0.000	0.000
110	I	78	GLY	0	-0.015	-0.002	25.399	0.005	0.005	0.000	0.000	0.000	0.000
111	I	79	LYS	1	0.849	0.909	23.587	0.127	0.127	0.000	0.000	0.000	0.000
112	I	80	ALA	0	0.039	0.008	25.169	0.009	0.009	0.000	0.000	0.000	0.000
113	I	81	ASN	0	-0.030	-0.021	26.149	0.018	0.018	0.000	0.000	0.000	0.000
114	I	82	ARG	1	0.838	0.915	18.848	0.112	0.112	0.000	0.000	0.000	0.000
115	I	83	LEU	0	0.059	0.029	23.887	0.013	0.013	0.000	0.000	0.000	0.000
116	I	84	ALA	0	0.018	0.027	25.495	0.012	0.012	0.000	0.000	0.000	0.000
117	I	85	SER	0	-0.082	-0.048	23.188	0.008	0.008	0.000	0.000	0.000	0.000
118	I	86	MET	0	-0.013	0.008	20.483	0.016	0.016	0.000	0.000	0.000	0.000
119	I	87	VAL	0	0.017	0.020	23.893	0.014	0.014	0.000	0.000	0.000	0.000
120	I	88	ARG	1	0.939	0.958	26.620	-0.007	-0.007	0.000	0.000	0.000	0.000
121	I	89	GLY	0	-0.017	-0.003	24.408	0.007	0.007	0.000	0.000	0.000	0.000
122	I	90	ASN	0	0.003	-0.012	25.462	0.019	0.019	0.000	0.000	0.000	0.000
123	I	91	LEU	0	0.020	0.017	27.347	0.003	0.003	0.000	0.000	0.000	0.000
124	I	92	GLY	0	0.046	0.014	29.161	0.000	0.000	0.000	0.000	0.000	0.000
125	I	93	ALA	0	0.029	0.010	28.603	0.001	0.001	0.000	0.000	0.000	0.000
126	I	94	ALA	0	-0.029	-0.015	30.594	-0.003	-0.003	0.000	0.000	0.000	0.000
127	I	95	MET	0	-0.043	-0.020	33.008	-0.002	-0.002	0.000	0.000	0.000	0.000
128	I	96	GLN	0	-0.078	-0.032	31.354	0.003	0.003	0.000	0.000	0.000	0.000
129	I	97	GLY	0	0.001	0.004	35.394	0.002	0.002	0.000	0.000	0.000	0.000
130	I	98	LEU	0	-0.048	-0.028	30.379	-0.001	-0.001	0.000	0.000	0.000	0.000
131	I	99	ALA	0	-0.013	0.005	31.217	0.001	0.001	0.000	0.000	0.000	0.000
132	I	100	VAL	0	-0.042	-0.038	28.298	0.000	0.000	0.000	0.000	0.000	0.000
133	I	101	VAL	0	-0.009	-0.002	31.417	0.000	0.000	0.000	0.000	0.000	0.000
134	I	102	PRO	0	-0.010	0.007	28.854	0.000	0.000	0.000	0.000	0.000	0.000
135	I	103	LEU	0	-0.030	-0.018	31.237	0.000	0.000	0.000	0.000	0.000	0.000
136	I	104	LEU	0	-0.028	0.001	27.831	-0.001	-0.001	0.000	0.000	0.000	0.000
137	I	105	VAL	0	0.019	-0.001	31.150	0.002	0.002	0.000	0.000	0.000	0.000
138	I	106	GLY	0	0.044	0.001	30.752	-0.005	-0.005	0.000	0.000	0.000	0.000
139	I	107	TYR	0	-0.087	-0.021	31.434	0.005	0.005	0.000	0.000	0.000	0.000
140	I	108	ASP	-1	-0.859	-0.957	31.729	-0.092	-0.092	0.000	0.000	0.000	0.000
141	I	109	LEU	0	0.043	0.012	28.310	0.002	0.002	0.000	0.000	0.000	0.000
142	I	110	ASP	-1	-0.972	-0.966	29.963	-0.119	-0.119	0.000	0.000	0.000	0.000
143	I	111	ALA	0	-0.020	-0.002	33.149	0.004	0.004	0.000	0.000	0.000	0.000
144	I	112	ASP	-1	-0.947	-0.972	36.581	-0.068	-0.068	0.000	0.000	0.000	0.000
145	I	113	ASP	-1	-0.828	-0.902	40.003	-0.049	-0.049	0.000	0.000	0.000	0.000
146	I	114	GLU	-1	-0.818	-0.897	37.265	-0.076	-0.076	0.000	0.000	0.000	0.000
147	I	115	SER	0	-0.133	-0.096	40.256	0.002	0.002	0.000	0.000	0.000	0.000
148	I	116	ARG	1	0.735	0.835	41.462	0.045	0.045	0.000	0.000	0.000	0.000
149	I	117	ALA	0	0.078	0.062	36.232	0.001	0.001	0.000	0.000	0.000	0.000
150	I	118	GLY	0	-0.016	0.015	35.904	-0.003	-0.003	0.000	0.000	0.000	0.000
151	I	119	ARG	1	0.713	0.824	33.554	0.069	0.069	0.000	0.000	0.000	0.000
152	I	120	ILE	0	0.009	-0.009	35.026	0.000	0.000	0.000	0.000	0.000	0.000
153	I	121	VAL	0	-0.013	-0.007	32.257	0.001	0.001	0.000	0.000	0.000	0.000
154	I	122	SER	0	-0.035	-0.032	33.808	0.002	0.002	0.000	0.000	0.000	0.000
155	I	123	TYR	0	-0.014	-0.044	28.963	-0.003	-0.003	0.000	0.000	0.000	0.000
156	I	124	ASP	-1	-0.828	-0.875	33.938	0.004	0.004	0.000	0.000	0.000	0.000
157	I	125	VAL	0	0.011	-0.010	33.056	0.001	0.001	0.000	0.000	0.000	0.000
158	I	126	VAL	0	-0.057	-0.036	32.216	0.005	0.005	0.000	0.000	0.000	0.000
159	I	127	GLY	0	0.002	-0.003	30.449	0.000	0.000	0.000	0.000	0.000	0.000
160	I	128	GLY	0	-0.039	-0.001	31.091	-0.006	-0.006	0.000	0.000	0.000	0.000
161	I	129	ARG	1	0.856	0.909	30.299	0.057	0.057	0.000	0.000	0.000	0.000
162	I	130	TYR	0	-0.067	-0.057	33.890	-0.001	-0.001	0.000	0.000	0.000	0.000
163	I	131	GLU	-1	-0.812	-0.888	36.352	-0.050	-0.050	0.000	0.000	0.000	0.000
164	I	132	GLU	-1	-0.849	-0.910	38.013	-0.020	-0.020	0.000	0.000	0.000	0.000
165	I	133	ARG	1	0.852	0.928	39.569	0.040	0.040	0.000	0.000	0.000	0.000
166	I	134	ALA	0	0.039	0.021	42.428	0.001	0.001	0.000	0.000	0.000	0.000
167	I	135	GLY	0	-0.015	-0.006	43.283	0.001	0.001	0.000	0.000	0.000	0.000
168	I	136	TYR	0	0.017	-0.001	41.945	0.000	0.000	0.000	0.000	0.000	0.000
169	I	137	HIS	0	0.065	0.040	38.540	0.003	0.003	0.000	0.000	0.000	0.000
170	I	138	ALA	0	-0.003	0.003	39.557	-0.001	-0.001	0.000	0.000	0.000	0.000
171	I	139	VAL	0	0.022	-0.001	35.127	0.001	0.001	0.000	0.000	0.000	0.000
172	I	140	GLY	0	0.077	0.037	38.610	0.000	0.000	0.000	0.000	0.000	0.000
173	I	141	SER	0	-0.057	-0.037	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
174	I	142	GLY	0	0.090	0.040	42.436	0.000	0.000	0.000	0.000	0.000	0.000
175	I	143	SER	0	-0.108	-0.046	41.064	-0.002	-0.002	0.000	0.000	0.000	0.000
176	I	144	LEU	0	-0.001	-0.003	43.059	-0.002	-0.002	0.000	0.000	0.000	0.000
177	I	145	PHE	0	0.070	0.034	46.346	-0.001	-0.001	0.000	0.000	0.000	0.000
178	I	146	ALA	0	0.064	0.029	44.215	-0.001	-0.001	0.000	0.000	0.000	0.000
179	I	147	LYS	1	0.859	0.926	42.790	0.009	0.009	0.000	0.000	0.000	0.000
180	I	148	SER	0	-0.074	-0.040	46.282	-0.001	-0.001	0.000	0.000	0.000	0.000
181	I	149	ALA	0	0.027	0.031	48.883	0.000	0.000	0.000	0.000	0.000	0.000
182	I	150	LEU	0	0.038	0.022	44.623	-0.001	-0.001	0.000	0.000	0.000	0.000
183	I	151	LYS	1	0.841	0.926	48.425	0.012	0.012	0.000	0.000	0.000	0.000
184	I	152	LYS	1	0.842	0.912	50.627	0.010	0.010	0.000	0.000	0.000	0.000
185	I	153	ILE	0	0.039	0.020	48.920	-0.001	-0.001	0.000	0.000	0.000	0.000
186	I	154	TYR	0	-0.044	-0.022	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
187	I	155	SER	0	-0.045	-0.022	49.334	0.001	0.001	0.000	0.000	0.000	0.000
188	I	156	PRO	0	0.023	-0.014	47.639	-0.001	-0.001	0.000	0.000	0.000	0.000
189	I	157	ASP	-1	-0.814	-0.868	46.310	-0.039	-0.039	0.000	0.000	0.000	0.000
190	I	158	SER	0	-0.064	-0.035	46.229	0.001	0.001	0.000	0.000	0.000	0.000
191	I	159	ASP	-1	-0.816	-0.909	45.671	-0.033	-0.033	0.000	0.000	0.000	0.000
192	I	160	GLU	-1	-0.793	-0.866	39.012	-0.046	-0.046	0.000	0.000	0.000	0.000
193	I	161	GLU	-1	-0.944	-0.993	43.208	-0.026	-0.026	0.000	0.000	0.000	0.000
194	I	162	THR	0	-0.020	-0.028	45.542	0.003	0.003	0.000	0.000	0.000	0.000
195	I	163	ALA	0	0.015	0.012	43.356	0.002	0.002	0.000	0.000	0.000	0.000
196	I	164	LEU	0	0.022	0.011	40.185	0.002	0.002	0.000	0.000	0.000	0.000
197	I	165	ARG	1	0.840	0.910	43.293	0.019	0.019	0.000	0.000	0.000	0.000
198	I	166	ALA	0	0.039	0.016	46.454	0.002	0.002	0.000	0.000	0.000	0.000
199	I	167	ALA	0	-0.003	0.002	41.955	0.002	0.002	0.000	0.000	0.000	0.000
200	I	168	ILE	0	-0.003	0.004	42.703	0.003	0.003	0.000	0.000	0.000	0.000
201	I	169	GLU	-1	-0.791	-0.876	44.791	-0.012	-0.012	0.000	0.000	0.000	0.000
202	I	170	SER	0	-0.011	-0.016	44.987	0.002	0.002	0.000	0.000	0.000	0.000
203	I	171	LEU	0	-0.035	-0.032	40.869	0.002	0.002	0.000	0.000	0.000	0.000
204	I	172	TYR	0	-0.046	-0.036	45.200	0.002	0.002	0.000	0.000	0.000	0.000
205	I	173	ASP	-1	-0.828	-0.918	48.537	-0.007	-0.007	0.000	0.000	0.000	0.000
206	I	174	ALA	0	-0.065	-0.038	45.735	0.001	0.001	0.000	0.000	0.000	0.000
207	I	175	ALA	0	-0.101	-0.053	47.160	0.002	0.002	0.000	0.000	0.000	0.000
208	I	176	ASP	-1	-0.931	-0.941	48.076	0.000	0.000	0.000	0.000	0.000	0.000
209	I	177	ASP	-1	-0.941	-0.959	50.722	0.002	0.002	0.000	0.000	0.000	0.000
210	I	178	ASP	-1	-0.805	-0.860	44.613	0.009	0.009	0.000	0.000	0.000	0.000
211	I	179	SER	0	-0.047	-0.023	47.271	0.000	0.000	0.000	0.000	0.000	0.000
212	I	180	ALA	0	-0.077	-0.060	42.482	0.001	0.001	0.000	0.000	0.000	0.000
213	I	181	THR	0	-0.003	-0.024	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
214	I	182	GLY	0	-0.057	-0.044	43.954	0.001	0.001	0.000	0.000	0.000	0.000
215	I	183	GLY	0	0.041	0.020	43.652	0.000	0.000	0.000	0.000	0.000	0.000
216	I	184	PRO	0	0.001	0.006	44.704	0.001	0.001	0.000	0.000	0.000	0.000
217	I	185	ASP	-1	-0.818	-0.872	46.080	0.004	0.004	0.000	0.000	0.000	0.000
218	I	186	LEU	0	0.042	0.001	47.748	0.000	0.000	0.000	0.000	0.000	0.000
219	I	187	THR	0	-0.057	-0.020	49.948	0.000	0.000	0.000	0.000	0.000	0.000
220	I	188	ARG	1	0.787	0.864	46.527	-0.005	-0.005	0.000	0.000	0.000	0.000
221	I	189	GLY	0	-0.019	0.016	46.004	0.000	0.000	0.000	0.000	0.000	0.000
222	I	190	ILE	0	-0.032	-0.007	41.435	0.000	0.000	0.000	0.000	0.000	0.000
223	I	191	TYR	0	0.052	0.007	41.678	-0.001	-0.001	0.000	0.000	0.000	0.000
224	I	192	PRO	0	0.004	-0.005	39.824	0.000	0.000	0.000	0.000	0.000	0.000
225	I	193	THR	0	0.032	0.027	33.344	0.000	0.000	0.000	0.000	0.000	0.000
226	I	194	ALA	0	0.012	-0.002	36.205	0.001	0.001	0.000	0.000	0.000	0.000
227	I	195	VAL	0	-0.001	0.001	30.926	-0.001	-0.001	0.000	0.000	0.000	0.000
228	I	196	THR	0	-0.058	-0.025	34.221	0.002	0.002	0.000	0.000	0.000	0.000
229	I	197	ILE	0	0.004	0.023	30.486	-0.004	-0.004	0.000	0.000	0.000	0.000
230	I	198	THR	0	0.012	-0.002	33.902	0.003	0.003	0.000	0.000	0.000	0.000
231	I	199	GLN	0	0.011	0.007	33.769	-0.004	-0.004	0.000	0.000	0.000	0.000
232	I	200	ALA	0	-0.037	-0.027	33.323	-0.006	-0.006	0.000	0.000	0.000	0.000
233	I	201	GLY	0	0.062	0.041	30.439	-0.005	-0.005	0.000	0.000	0.000	0.000
234	I	202	ALA	0	-0.053	-0.028	28.635	0.009	0.009	0.000	0.000	0.000	0.000
235	I	203	VAL	0	0.003	-0.004	29.970	-0.003	-0.003	0.000	0.000	0.000	0.000
236	I	204	HIS	0	-0.010	-0.011	28.358	-0.001	-0.001	0.000	0.000	0.000	0.000
237	I	205	VAL	0	-0.032	-0.002	33.108	0.000	0.000	0.000	0.000	0.000	0.000
238	I	206	SER	0	0.002	0.012	36.492	0.002	0.002	0.000	0.000	0.000	0.000
239	I	207	GLU	-1	-0.848	-0.954	38.321	-0.011	-0.011	0.000	0.000	0.000	0.000
240	I	208	GLU	-1	-0.952	-0.966	40.188	-0.022	-0.022	0.000	0.000	0.000	0.000
241	I	209	THR	0	0.019	-0.002	41.347	0.001	0.001	0.000	0.000	0.000	0.000
242	I	210	THR	0	-0.010	0.003	40.380	0.000	0.000	0.000	0.000	0.000	0.000
243	I	211	SER	0	-0.008	-0.022	43.038	0.002	0.002	0.000	0.000	0.000	0.000
244	I	212	GLU	-1	-0.852	-0.922	45.574	-0.016	-0.016	0.000	0.000	0.000	0.000
245	I	213	LEU	0	-0.027	-0.016	44.435	0.001	0.001	0.000	0.000	0.000	0.000
246	I	214	ALA	0	-0.006	0.004	46.355	0.001	0.001	0.000	0.000	0.000	0.000
247	I	215	ARG	1	0.872	0.931	47.395	0.014	0.014	0.000	0.000	0.000	0.000
248	I	216	ARG	1	0.848	0.917	50.182	0.019	0.019	0.000	0.000	0.000	0.000
249	I	217	ILE	0	-0.074	-0.023	48.211	0.000	0.000	0.000	0.000	0.000	0.000
250	I	218	VAL	0	-0.051	-0.021	52.254	0.001	0.001	0.000	0.000	0.000	0.000
251	I	219	ALA	0	-0.021	0.007	54.638	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)