FMO DATABASE

FMODB ID: 4LJNN

Calculation Name: 1H6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q7AP87

Base Structure: X-ray

Registration Date: 2023-09-27

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3802991.871493
FMO2-HF: Nuclear repulsion	3691099.265194
FMO2-HF: Total energy	-111892.6063
FMO2-MP2: Total energy	-112227.936105

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:36:GLY)

Summations of interaction energy for fragment #1(A:36:GLY)

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.
-3.707	-1.06	-0.005	-1.355	-1.286	0.004

Interaction energy analysis for fragmet #1(A:36:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.016

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	38	ILE	0	-0.006	0.000	3.780	-0.251	1.944	-0.020	-1.225	-0.951	0.005
4	A	39	THR	0	-0.025	-0.016	6.718	0.126	0.126	0.000	0.000	0.000	0.000
5	A	40	GLN	0	-0.036	-0.006	8.261	0.241	0.241	0.000	0.000	0.000	0.000
6	A	41	PRO	0	0.031	0.009	11.344	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	42	THR	0	-0.033	-0.025	11.425	0.118	0.118	0.000	0.000	0.000	0.000
8	A	43	ALA	0	0.019	0.022	13.558	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	44	ILE	0	0.067	0.027	14.787	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	45	ASN	0	-0.007	-0.017	14.871	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	46	VAL	0	-0.055	-0.013	12.662	0.058	0.058	0.000	0.000	0.000	0.000
12	A	47	ILE	0	-0.038	-0.013	9.120	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	48	PHE	0	-0.011	-0.013	11.321	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	49	PRO	0	0.010	0.004	13.099	0.059	0.059	0.000	0.000	0.000	0.000
15	A	50	ASP	-1	-0.741	-0.861	16.115	-0.184	-0.184	0.000	0.000	0.000	0.000
16	A	51	PRO	0	0.033	0.007	18.397	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	52	ALA	0	0.017	0.020	21.143	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	53	LEU	0	0.042	0.008	15.273	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	54	ALA	0	0.029	0.019	17.403	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	55	ASN	0	-0.040	-0.029	18.386	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	56	ALA	0	0.024	0.026	19.609	0.001	0.001	0.000	0.000	0.000	0.000
22	A	57	ILE	0	0.000	0.002	14.361	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	58	LYS	1	0.864	0.932	17.927	0.260	0.260	0.000	0.000	0.000	0.000
24	A	59	ILE	0	-0.033	-0.015	20.382	0.010	0.010	0.000	0.000	0.000	0.000
25	A	60	ALA	0	-0.009	0.010	18.665	0.010	0.010	0.000	0.000	0.000	0.000
26	A	61	ALA	0	-0.033	-0.023	17.547	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	62	GLY	0	-0.023	-0.001	19.439	0.006	0.006	0.000	0.000	0.000	0.000
28	A	63	LYS	1	0.751	0.881	18.429	0.537	0.537	0.000	0.000	0.000	0.000
29	A	64	SER	0	-0.021	-0.006	22.917	0.023	0.023	0.000	0.000	0.000	0.000
30	A	65	ASN	0	-0.016	-0.038	23.895	0.020	0.020	0.000	0.000	0.000	0.000
31	A	66	VAL	0	0.025	0.022	20.268	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	67	THR	0	-0.002	0.003	19.478	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	68	ASP	-1	-0.828	-0.911	20.043	-0.307	-0.307	0.000	0.000	0.000	0.000
34	A	69	THR	0	-0.051	-0.028	16.278	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	70	VAL	0	-0.022	-0.014	13.304	0.037	0.037	0.000	0.000	0.000	0.000
36	A	71	THR	0	-0.030	-0.054	12.525	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	72	GLN	0	0.053	0.010	6.969	-0.657	-0.657	0.000	0.000	0.000	0.000
38	A	73	ALA	0	0.020	0.015	10.303	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.762	-0.848	13.506	-0.630	-0.630	0.000	0.000	0.000	0.000
40	A	75	LEU	0	-0.019	-0.015	9.590	0.065	0.065	0.000	0.000	0.000	0.000
41	A	76	ASP	-1	-0.821	-0.891	9.935	-1.897	-1.897	0.000	0.000	0.000	0.000
42	A	77	GLY	0	-0.010	0.003	12.642	0.120	0.120	0.000	0.000	0.000	0.000
43	A	78	ILE	0	-0.031	-0.007	14.573	0.098	0.098	0.000	0.000	0.000	0.000
44	A	79	THR	0	0.017	0.007	15.229	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	80	THR	0	-0.012	-0.003	17.657	0.022	0.022	0.000	0.000	0.000	0.000
46	A	81	LEU	0	-0.008	0.001	15.469	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	82	SER	0	-0.008	-0.031	19.071	0.019	0.019	0.000	0.000	0.000	0.000
48	A	83	ALA	0	-0.047	-0.033	21.552	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	84	PHE	0	-0.033	0.009	23.375	0.013	0.013	0.000	0.000	0.000	0.000
50	A	85	GLY	0	0.040	0.030	26.320	0.001	0.001	0.000	0.000	0.000	0.000
51	A	86	THR	0	-0.101	-0.065	24.161	0.001	0.001	0.000	0.000	0.000	0.000
52	A	87	GLY	0	-0.010	-0.005	25.509	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	88	VAL	0	-0.025	0.000	19.086	0.003	0.003	0.000	0.000	0.000	0.000
54	A	89	THR	0	-0.052	-0.045	20.774	0.025	0.025	0.000	0.000	0.000	0.000
55	A	90	THR	0	-0.024	-0.020	15.317	0.005	0.005	0.000	0.000	0.000	0.000
56	A	91	ILE	0	0.054	0.020	13.646	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	92	GLU	-1	-0.884	-0.936	9.327	-0.458	-0.458	0.000	0.000	0.000	0.000
58	A	93	GLY	0	0.066	0.021	9.039	0.028	0.028	0.000	0.000	0.000	0.000
59	A	94	VAL	0	-0.032	-0.034	9.093	-0.294	-0.294	0.000	0.000	0.000	0.000
60	A	95	GLN	0	0.020	0.016	4.867	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	96	TYR	0	-0.071	-0.034	3.320	-1.004	-0.552	0.015	-0.130	-0.335	-0.001
62	A	97	LEU	0	0.012	0.018	6.901	0.127	0.127	0.000	0.000	0.000	0.000
63	A	98	ASN	0	-0.029	-0.025	6.502	0.032	0.032	0.000	0.000	0.000	0.000
64	A	99	ASN	0	-0.104	-0.065	9.382	0.266	0.266	0.000	0.000	0.000	0.000
65	A	100	LEU	0	-0.005	0.017	12.532	0.133	0.133	0.000	0.000	0.000	0.000
66	A	101	ILE	0	-0.026	-0.031	14.534	0.034	0.034	0.000	0.000	0.000	0.000
67	A	102	GLY	0	0.014	0.020	17.671	0.050	0.050	0.000	0.000	0.000	0.000
68	A	103	LEU	0	0.032	0.023	15.274	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	104	GLU	-1	-0.849	-0.916	18.898	-0.289	-0.289	0.000	0.000	0.000	0.000
70	A	105	LEU	0	-0.017	-0.018	17.674	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	106	LYS	1	0.832	0.920	22.331	0.137	0.137	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.822	-0.911	25.834	-0.122	-0.122	0.000	0.000	0.000	0.000
73	A	108	ASN	0	-0.061	-0.023	23.124	0.000	0.000	0.000	0.000	0.000	0.000
74	A	109	GLN	0	-0.058	-0.047	23.753	0.030	0.030	0.000	0.000	0.000	0.000
75	A	110	ILE	0	0.021	0.016	18.327	0.008	0.008	0.000	0.000	0.000	0.000
76	A	111	THR	0	-0.035	-0.024	20.105	0.007	0.007	0.000	0.000	0.000	0.000
77	A	112	ASP	-1	-0.850	-0.924	14.904	0.049	0.049	0.000	0.000	0.000	0.000
78	A	113	LEU	0	0.001	-0.005	15.322	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	114	ALA	0	-0.024	-0.012	11.682	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	115	PRO	0	-0.002	-0.003	9.224	0.017	0.017	0.000	0.000	0.000	0.000
81	A	116	LEU	0	0.024	0.001	9.330	-0.229	-0.229	0.000	0.000	0.000	0.000
82	A	117	LYS	1	0.882	0.963	9.754	-0.269	-0.269	0.000	0.000	0.000	0.000
83	A	118	ASN	0	0.007	-0.010	5.265	0.160	0.160	0.000	0.000	0.000	0.000
84	A	119	LEU	0	0.012	0.028	8.480	-0.191	-0.191	0.000	0.000	0.000	0.000
85	A	120	THR	0	-0.013	-0.027	10.247	0.153	0.153	0.000	0.000	0.000	0.000
86	A	121	LYS	1	0.892	0.943	12.612	0.795	0.795	0.000	0.000	0.000	0.000
87	A	122	ILE	0	0.006	0.027	14.670	0.038	0.038	0.000	0.000	0.000	0.000
88	A	123	THR	0	-0.057	-0.032	16.390	0.060	0.060	0.000	0.000	0.000	0.000
89	A	124	GLU	-1	-0.892	-0.951	19.980	-0.191	-0.191	0.000	0.000	0.000	0.000
90	A	125	LEU	0	0.010	0.017	17.817	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	126	GLH	0	0.022	-0.021	20.970	0.040	0.040	0.000	0.000	0.000	0.000
92	A	127	LEU	0	0.008	-0.021	19.003	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	128	SER	0	-0.004	0.024	23.197	0.017	0.017	0.000	0.000	0.000	0.000
94	A	129	GLY	0	0.078	0.038	26.587	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	130	ASN	0	-0.028	-0.016	23.207	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	131	PRO	0	-0.029	-0.008	24.500	0.010	0.010	0.000	0.000	0.000	0.000
97	A	132	LEU	0	0.034	0.009	20.791	0.010	0.010	0.000	0.000	0.000	0.000
98	A	133	LYS	1	0.871	0.945	23.276	0.027	0.027	0.000	0.000	0.000	0.000
99	A	134	ASN	0	-0.026	-0.010	21.273	0.017	0.017	0.000	0.000	0.000	0.000
100	A	135	VAL	0	0.086	0.023	20.825	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	136	SER	0	0.009	-0.003	19.825	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	137	ALA	0	-0.054	-0.034	15.062	0.014	0.014	0.000	0.000	0.000	0.000
103	A	138	ILE	0	0.032	0.002	15.448	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	139	ALA	0	0.031	0.032	17.499	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	140	GLY	0	-0.035	-0.008	15.642	0.003	0.003	0.000	0.000	0.000	0.000
106	A	141	LEU	0	-0.022	-0.002	13.040	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	142	GLN	0	-0.016	-0.020	16.256	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	143	SER	0	-0.046	-0.037	16.546	0.008	0.008	0.000	0.000	0.000	0.000
109	A	144	ILE	0	-0.022	0.010	17.586	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	145	LYS	1	0.879	0.941	20.407	0.207	0.207	0.000	0.000	0.000	0.000
111	A	146	THR	0	-0.006	0.004	23.345	0.027	0.027	0.000	0.000	0.000	0.000
112	A	147	LEU	0	0.023	0.016	21.717	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	148	ASP	-1	-0.777	-0.843	24.625	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	149	LEU	0	0.014	0.002	22.733	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	150	THR	0	0.021	0.016	26.591	0.017	0.017	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.037	-0.028	28.882	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	152	THR	0	-0.018	-0.026	25.096	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	153	GLN	0	-0.022	-0.021	26.792	0.015	0.015	0.000	0.000	0.000	0.000
119	A	154	ILE	0	0.019	0.043	25.378	0.012	0.012	0.000	0.000	0.000	0.000
120	A	155	THR	0	-0.049	-0.042	28.404	0.000	0.000	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.791	-0.891	27.506	0.023	0.023	0.000	0.000	0.000	0.000
122	A	157	VAL	0	0.027	0.005	27.030	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	158	THR	0	0.001	-0.017	26.095	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	159	PRO	0	-0.082	-0.047	21.619	0.002	0.002	0.000	0.000	0.000	0.000
125	A	160	LEU	0	0.019	0.007	22.372	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	161	ALA	0	-0.009	0.004	24.426	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	162	GLY	0	-0.005	0.001	22.674	0.000	0.000	0.000	0.000	0.000	0.000
128	A	163	LEU	0	-0.010	0.016	19.762	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	164	SER	0	0.036	0.010	22.901	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	165	ASN	0	-0.086	-0.053	21.434	0.014	0.014	0.000	0.000	0.000	0.000
131	A	166	LEU	0	-0.041	-0.002	24.432	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	167	GLN	0	-0.042	-0.035	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	168	VAL	0	0.008	0.012	27.871	0.011	0.011	0.000	0.000	0.000	0.000
134	A	169	LEU	0	0.001	-0.004	26.647	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	170	TYR	0	-0.001	0.004	28.631	0.011	0.011	0.000	0.000	0.000	0.000
136	A	171	LEU	0	-0.007	-0.025	28.370	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	172	ASP	-1	-0.759	-0.836	31.013	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	173	LEU	0	-0.034	-0.014	32.557	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	174	ASN	0	-0.019	-0.014	29.716	0.001	0.001	0.000	0.000	0.000	0.000
140	A	175	GLN	0	0.023	0.027	33.058	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	176	ILE	0	0.023	0.006	30.394	0.007	0.007	0.000	0.000	0.000	0.000
142	A	177	THR	0	0.009	-0.010	34.241	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	178	ASN	0	0.024	0.024	34.395	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	179	ILE	0	0.056	0.023	33.255	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	180	SER	0	0.039	-0.003	33.700	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	181	PRO	0	-0.064	-0.023	28.639	0.000	0.000	0.000	0.000	0.000	0.000
147	A	182	LEU	0	0.012	-0.004	29.469	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	183	ALA	0	0.031	0.031	31.164	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	184	GLY	0	-0.022	-0.002	30.396	0.000	0.000	0.000	0.000	0.000	0.000
150	A	185	LEU	0	-0.025	-0.004	26.613	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	186	THR	0	0.012	-0.009	29.873	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	187	ASN	0	-0.054	-0.038	27.793	0.001	0.001	0.000	0.000	0.000	0.000
153	A	188	LEU	0	0.008	0.028	29.717	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	189	GLN	0	-0.019	-0.020	31.658	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	190	TYR	0	0.027	0.019	32.578	0.007	0.007	0.000	0.000	0.000	0.000
156	A	191	LEU	0	0.008	0.005	32.084	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	192	SER	0	-0.062	-0.051	33.205	0.004	0.004	0.000	0.000	0.000	0.000
158	A	193	ILE	0	0.027	-0.010	33.425	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	194	GLY	0	0.053	0.056	35.597	0.006	0.006	0.000	0.000	0.000	0.000
160	A	195	ASN	0	-0.068	-0.058	36.912	0.000	0.000	0.000	0.000	0.000	0.000
161	A	196	ALA	0	0.027	0.031	35.767	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	197	GLN	0	-0.091	-0.058	37.510	0.005	0.005	0.000	0.000	0.000	0.000
163	A	198	VAL	0	0.030	0.018	36.766	0.004	0.004	0.000	0.000	0.000	0.000
164	A	199	SER	0	0.036	0.009	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	200	ASP	-1	-0.809	-0.896	40.584	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	201	LEU	0	0.049	0.012	39.798	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	202	THR	0	-0.020	-0.035	40.455	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	203	PRO	0	-0.074	-0.029	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	204	LEU	0	0.005	-0.008	35.881	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	205	ALA	0	0.027	0.037	37.911	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	206	ASN	0	0.002	0.001	36.768	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	207	LEU	0	-0.001	0.012	33.465	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	208	SER	0	0.020	0.000	36.358	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	209	LYS	1	0.850	0.923	31.887	0.074	0.074	0.000	0.000	0.000	0.000
175	A	210	LEU	0	0.000	0.019	34.925	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	211	THR	0	-0.056	-0.029	37.040	0.002	0.002	0.000	0.000	0.000	0.000
177	A	212	THR	0	-0.006	0.012	37.119	0.002	0.002	0.000	0.000	0.000	0.000
178	A	213	LEU	0	-0.006	-0.006	37.169	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	214	LYS	1	0.873	0.928	37.276	0.077	0.077	0.000	0.000	0.000	0.000
180	A	215	ALA	0	0.016	-0.006	38.107	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	216	ASP	-1	-0.742	-0.848	40.442	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	217	ASP	-1	-0.842	-0.911	41.357	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	218	ASN	0	-0.052	-0.016	38.895	0.002	0.002	0.000	0.000	0.000	0.000
184	A	219	LYS	1	0.856	0.911	42.439	0.016	0.016	0.000	0.000	0.000	0.000
185	A	220	ILE	0	0.029	0.030	41.485	0.003	0.003	0.000	0.000	0.000	0.000
186	A	221	SER	0	0.019	-0.002	45.242	0.000	0.000	0.000	0.000	0.000	0.000
187	A	222	ASP	-1	-0.848	-0.897	47.255	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	223	ILE	0	0.013	-0.002	45.836	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	224	SER	0	-0.019	-0.051	46.952	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	225	PRO	0	-0.031	-0.016	42.798	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	226	LEU	0	0.002	0.003	42.223	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	227	ALA	0	0.004	0.017	44.556	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	228	SER	0	-0.091	-0.046	42.363	0.000	0.000	0.000	0.000	0.000	0.000
194	A	229	LEU	0	-0.034	-0.014	39.446	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	230	PRO	0	-0.022	-0.013	42.162	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	231	ASN	0	-0.068	-0.056	40.375	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	232	LEU	0	-0.007	0.013	40.491	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	233	ILE	0	0.008	-0.004	41.315	0.002	0.002	0.000	0.000	0.000	0.000
199	A	234	GLU	-1	-0.848	-0.916	41.364	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	235	VAL	0	0.017	0.010	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	236	HIS	0	-0.092	-0.042	41.797	0.005	0.005	0.000	0.000	0.000	0.000
202	A	237	LEU	0	0.068	0.020	43.089	0.000	0.000	0.000	0.000	0.000	0.000
203	A	238	LYS	1	0.841	0.927	45.589	0.048	0.048	0.000	0.000	0.000	0.000
204	A	239	ASN	0	-0.018	-0.024	46.056	0.001	0.001	0.000	0.000	0.000	0.000
205	A	240	ASN	0	-0.025	0.003	43.930	0.002	0.002	0.000	0.000	0.000	0.000
206	A	241	GLN	0	-0.035	-0.023	47.530	0.001	0.001	0.000	0.000	0.000	0.000
207	A	242	ILE	0	0.004	0.008	46.911	0.002	0.002	0.000	0.000	0.000	0.000
208	A	243	SER	0	0.015	-0.006	51.009	0.000	0.000	0.000	0.000	0.000	0.000
209	A	244	ASP	-1	-0.812	-0.892	53.215	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	245	VAL	0	0.016	0.000	51.636	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	246	SER	0	-0.037	-0.033	52.598	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	247	PRO	0	-0.044	-0.015	49.179	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	248	LEU	0	0.019	0.013	46.420	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	249	ALA	0	-0.039	-0.010	50.194	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	250	ASN	0	-0.024	-0.030	51.707	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	251	THR	0	0.034	0.043	46.319	0.000	0.000	0.000	0.000	0.000	0.000
217	A	252	SER	0	-0.008	-0.022	49.118	0.000	0.000	0.000	0.000	0.000	0.000
218	A	253	ASN	0	-0.001	0.028	43.998	0.001	0.001	0.000	0.000	0.000	0.000
219	A	254	LEU	0	0.020	0.020	46.111	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	255	PHE	0	-0.035	-0.031	46.995	0.002	0.002	0.000	0.000	0.000	0.000
221	A	256	ILE	0	-0.021	0.001	44.867	0.001	0.001	0.000	0.000	0.000	0.000
222	A	257	VAL	0	0.044	0.014	46.501	0.000	0.000	0.000	0.000	0.000	0.000
223	A	258	THR	0	-0.036	-0.020	46.102	0.002	0.002	0.000	0.000	0.000	0.000
224	A	259	LEU	0	0.041	0.008	48.122	0.001	0.001	0.000	0.000	0.000	0.000
225	A	260	THR	0	0.008	0.007	50.742	0.002	0.002	0.000	0.000	0.000	0.000
226	A	261	ASN	0	-0.064	-0.040	50.872	0.000	0.000	0.000	0.000	0.000	0.000
227	A	262	GLN	0	0.014	0.026	49.147	0.001	0.001	0.000	0.000	0.000	0.000
228	A	263	THR	0	-0.004	-0.016	51.392	0.001	0.001	0.000	0.000	0.000	0.000
229	A	264	ILE	0	-0.027	-0.012	52.177	0.001	0.001	0.000	0.000	0.000	0.000
230	A	265	THR	0	-0.025	-0.009	53.903	0.001	0.001	0.000	0.000	0.000	0.000
231	A	266	ASN	0	-0.029	-0.010	55.032	0.000	0.000	0.000	0.000	0.000	0.000
232	A	267	GLN	0	0.026	-0.002	53.752	0.002	0.002	0.000	0.000	0.000	0.000
233	A	268	PRO	0	0.001	0.001	57.939	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	269	VAL	0	0.014	0.027	61.152	0.001	0.001	0.000	0.000	0.000	0.000
235	A	270	PHE	0	-0.034	-0.022	64.656	0.000	0.000	0.000	0.000	0.000	0.000
236	A	271	TYR	0	0.055	0.033	67.930	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	272	ASN	0	-0.037	-0.034	69.963	0.000	0.000	0.000	0.000	0.000	0.000
238	A	273	ASN	0	-0.039	-0.017	73.505	0.000	0.000	0.000	0.000	0.000	0.000
239	A	274	ASN	0	0.006	0.009	75.244	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	275	LEU	0	0.020	0.029	68.119	0.000	0.000	0.000	0.000	0.000	0.000
241	A	276	VAL	0	0.021	-0.003	70.353	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	277	VAL	0	-0.024	-0.017	64.366	0.001	0.001	0.000	0.000	0.000	0.000
243	A	278	PRO	0	0.008	0.010	63.764	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	279	ASN	0	0.010	0.015	62.350	0.000	0.000	0.000	0.000	0.000	0.000
245	A	280	VAL	0	-0.020	-0.031	57.869	0.000	0.000	0.000	0.000	0.000	0.000
246	A	281	VAL	0	-0.003	0.019	57.626	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	282	LYS	1	0.899	0.974	57.346	0.012	0.012	0.000	0.000	0.000	0.000
248	A	283	GLY	0	0.062	0.024	56.898	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	284	PRO	0	0.021	0.011	55.692	0.001	0.001	0.000	0.000	0.000	0.000
250	A	285	SER	0	-0.021	-0.022	56.787	0.000	0.000	0.000	0.000	0.000	0.000
251	A	286	GLY	0	0.058	0.027	58.484	0.001	0.001	0.000	0.000	0.000	0.000
252	A	287	ALA	0	-0.064	-0.015	59.342	0.001	0.001	0.000	0.000	0.000	0.000
253	A	288	PRO	0	-0.013	-0.034	61.553	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	289	ILE	0	-0.040	-0.010	59.536	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	290	ALA	0	-0.009	0.004	62.840	0.001	0.001	0.000	0.000	0.000	0.000
256	A	291	PRO	0	0.007	-0.003	64.301	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	292	ALA	0	-0.069	-0.020	64.114	0.000	0.000	0.000	0.000	0.000	0.000
258	A	293	THR	0	-0.073	-0.046	64.857	0.000	0.000	0.000	0.000	0.000	0.000
259	A	294	ILE	0	0.017	-0.006	65.959	0.000	0.000	0.000	0.000	0.000	0.000
260	A	295	SER	0	-0.035	-0.040	66.241	0.000	0.000	0.000	0.000	0.000	0.000
261	A	296	ASP	-1	-0.803	-0.888	68.288	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	297	ASN	0	-0.066	-0.028	71.360	0.000	0.000	0.000	0.000	0.000	0.000
263	A	298	GLY	0	0.020	0.021	71.253	0.000	0.000	0.000	0.000	0.000	0.000
264	A	299	THR	0	-0.066	-0.033	72.256	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	300	TYR	0	0.036	-0.009	66.510	0.000	0.000	0.000	0.000	0.000	0.000
266	A	301	ALA	0	-0.009	0.000	71.234	0.000	0.000	0.000	0.000	0.000	0.000
267	A	302	SER	0	-0.002	0.042	67.654	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	PRO	0	-0.010	-0.015	66.053	0.000	0.000	0.000	0.000	0.000	0.000
269	A	304	ASN	0	0.024	-0.015	66.497	0.000	0.000	0.000	0.000	0.000	0.000
270	A	305	LEU	0	0.045	0.032	65.429	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	306	THR	0	-0.038	-0.018	69.143	0.001	0.001	0.000	0.000	0.000	0.000
272	A	307	TRP	0	0.022	0.003	65.727	0.000	0.000	0.000	0.000	0.000	0.000
273	A	308	ASN	0	-0.019	-0.010	72.810	0.001	0.001	0.000	0.000	0.000	0.000
274	A	309	LEU	0	0.017	0.024	70.423	0.000	0.000	0.000	0.000	0.000	0.000
275	A	310	THR	0	-0.017	-0.022	75.108	0.000	0.000	0.000	0.000	0.000	0.000
276	A	311	SER	0	0.022	0.007	73.948	0.001	0.001	0.000	0.000	0.000	0.000
277	A	312	PHE	0	-0.014	0.006	66.275	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	313	ILE	0	-0.005	-0.002	67.056	0.000	0.000	0.000	0.000	0.000	0.000
279	A	314	ASN	0	0.015	-0.001	63.069	0.001	0.001	0.000	0.000	0.000	0.000
280	A	315	ASN	0	-0.060	-0.036	61.663	0.000	0.000	0.000	0.000	0.000	0.000
281	A	316	VAL	0	0.050	0.057	64.494	0.000	0.000	0.000	0.000	0.000	0.000
282	A	317	SER	0	0.014	-0.004	62.007	0.000	0.000	0.000	0.000	0.000	0.000
283	A	318	TYR	0	0.018	-0.010	61.963	0.000	0.000	0.000	0.000	0.000	0.000
284	A	319	THR	0	0.046	0.049	60.921	0.000	0.000	0.000	0.000	0.000	0.000
285	A	320	PHE	0	0.043	0.025	55.764	0.001	0.001	0.000	0.000	0.000	0.000
286	A	321	ASN	0	0.015	-0.028	59.295	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	322	GLN	0	-0.021	-0.001	59.568	0.001	0.001	0.000	0.000	0.000	0.000
288	A	323	SER	0	0.007	0.016	58.915	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	324	VAL	0	-0.014	-0.007	55.704	0.002	0.002	0.000	0.000	0.000	0.000
290	A	325	THR	0	0.001	-0.008	56.935	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	326	PHE	0	0.022	0.013	52.825	0.001	0.001	0.000	0.000	0.000	0.000
292	A	327	LYS	1	0.881	0.940	52.661	0.030	0.030	0.000	0.000	0.000	0.000
293	A	328	ASN	0	-0.057	-0.031	50.403	0.001	0.001	0.000	0.000	0.000	0.000
294	A	329	THR	0	0.008	-0.002	52.215	0.001	0.001	0.000	0.000	0.000	0.000
295	A	330	THR	0	-0.053	-0.023	55.016	0.002	0.002	0.000	0.000	0.000	0.000
296	A	331	VAL	0	0.039	0.017	51.890	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	332	PRO	0	-0.032	-0.007	54.342	0.002	0.002	0.000	0.000	0.000	0.000
298	A	333	PHE	0	-0.002	0.014	53.580	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	334	SER	0	0.016	-0.013	54.989	0.001	0.001	0.000	0.000	0.000	0.000
300	A	335	GLY	0	0.042	0.017	54.844	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	336	THR	0	-0.021	-0.007	56.193	0.001	0.001	0.000	0.000	0.000	0.000
302	A	337	VAL	0	0.000	0.016	56.778	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	THR	0	-0.009	-0.017	58.075	0.000	0.000	0.000	0.000	0.000	0.000
304	A	339	GLN	0	-0.034	-0.035	59.155	0.000	0.000	0.000	0.000	0.000	0.000
305	A	340	PRO	0	0.007	-0.001	58.555	0.000	0.000	0.000	0.000	0.000	0.000
306	A	341	LEU	0	-0.015	-0.007	61.735	0.000	0.000	0.000	0.000	0.000	0.000
307	A	342	THR	0	-0.036	-0.015	63.887	0.001	0.001	0.000	0.000	0.000	0.000
308	A	343	GLU	-1	-0.925	-0.959	65.717	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:GLY)