FMO DATABASE

FMODB ID: 5NJ9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3802864.886972
FMO2-HF: Nuclear repulsion	3690971.579766
FMO2-HF: Total energy	-111893.307205
FMO2-MP2: Total energy	-112228.689162

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.
-3.702	-1.052	0.083	-1.336	-1.397	0.003

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 : 0.041 / q_NPA : 0.023

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	-0.014	0.001	3.873	0.012	2.013	-0.013	-1.137	-0.852	0.004
4	A	39	THR	0	-0.026	-0.019	6.700	0.064	0.064	0.000	0.000	0.000	0.000
5	A	40	GLN	0	-0.006	0.001	8.371	0.204	0.204	0.000	0.000	0.000	0.000
6	A	41	PRO	0	0.002	0.000	11.473	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	42	THR	0	-0.025	-0.015	11.061	0.130	0.130	0.000	0.000	0.000	0.000
8	A	43	ALA	0	0.021	0.020	13.480	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	44	ILE	0	0.051	0.028	14.374	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	45	ASN	0	0.017	-0.013	14.667	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	46	VAL	0	-0.066	-0.023	12.251	0.055	0.055	0.000	0.000	0.000	0.000
12	A	47	ILE	0	-0.051	-0.012	8.967	0.022	0.022	0.000	0.000	0.000	0.000
13	A	48	PHE	0	0.014	0.002	10.880	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	49	PRO	0	0.003	0.005	13.042	0.035	0.035	0.000	0.000	0.000	0.000
15	A	50	ASP	-1	-0.724	-0.844	16.057	-0.113	-0.113	0.000	0.000	0.000	0.000
16	A	51	PRO	0	0.009	-0.012	18.219	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	52	ALA	0	0.017	0.029	21.161	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	53	LEU	0	0.036	0.004	14.916	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	54	ALA	0	0.012	0.012	16.999	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	55	ASN	0	-0.017	-0.032	17.990	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	56	ALA	0	0.014	0.023	19.153	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	57	ILE	0	0.003	0.001	13.726	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	58	LYS	1	0.849	0.937	17.316	0.213	0.213	0.000	0.000	0.000	0.000
24	A	59	ILE	0	-0.039	-0.015	19.851	0.005	0.005	0.000	0.000	0.000	0.000
25	A	60	ALA	0	-0.007	0.000	18.092	0.006	0.006	0.000	0.000	0.000	0.000
26	A	61	ALA	0	-0.008	0.003	16.929	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	62	GLY	0	-0.025	-0.006	18.871	0.007	0.007	0.000	0.000	0.000	0.000
28	A	63	LYS	1	0.761	0.882	18.145	0.505	0.505	0.000	0.000	0.000	0.000
29	A	64	SER	0	-0.044	-0.033	22.682	0.024	0.024	0.000	0.000	0.000	0.000
30	A	65	ASN	0	-0.015	-0.034	23.740	0.018	0.018	0.000	0.000	0.000	0.000
31	A	66	VAL	0	0.030	0.012	19.833	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	67	THR	0	-0.010	-0.005	18.962	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	68	ASP	-1	-0.805	-0.881	19.520	-0.265	-0.265	0.000	0.000	0.000	0.000
34	A	69	THR	0	-0.031	-0.017	16.406	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	70	VAL	0	-0.024	-0.013	12.788	0.028	0.028	0.000	0.000	0.000	0.000
36	A	71	THR	0	-0.018	-0.036	12.005	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	72	GLN	0	0.023	-0.013	6.682	-0.716	-0.716	0.000	0.000	0.000	0.000
38	A	73	ALA	0	0.033	0.013	9.885	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.810	-0.873	13.209	-0.606	-0.606	0.000	0.000	0.000	0.000
40	A	75	LEU	0	0.002	0.001	9.398	0.081	0.081	0.000	0.000	0.000	0.000
41	A	76	ASP	-1	-0.814	-0.891	9.845	-1.998	-1.998	0.000	0.000	0.000	0.000
42	A	77	GLY	0	0.008	0.010	12.518	0.119	0.119	0.000	0.000	0.000	0.000
43	A	78	ILE	0	-0.046	-0.019	13.945	0.098	0.098	0.000	0.000	0.000	0.000
44	A	79	THR	0	0.038	0.022	14.994	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	80	THR	0	-0.028	-0.012	17.539	0.025	0.025	0.000	0.000	0.000	0.000
46	A	81	LEU	0	-0.015	-0.007	14.872	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	82	SER	0	-0.007	-0.020	18.574	0.025	0.025	0.000	0.000	0.000	0.000
48	A	83	ALA	0	-0.019	-0.024	20.734	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	84	PHE	0	-0.033	0.008	22.671	0.019	0.019	0.000	0.000	0.000	0.000
50	A	85	GLY	0	0.026	0.025	25.616	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	86	THR	0	-0.112	-0.067	23.768	0.005	0.005	0.000	0.000	0.000	0.000
52	A	87	GLY	0	0.010	0.005	25.497	0.004	0.004	0.000	0.000	0.000	0.000
53	A	88	VAL	0	-0.069	-0.021	18.831	0.010	0.010	0.000	0.000	0.000	0.000
54	A	89	THR	0	-0.026	-0.031	20.401	0.023	0.023	0.000	0.000	0.000	0.000
55	A	90	THR	0	-0.015	-0.024	15.274	0.013	0.013	0.000	0.000	0.000	0.000
56	A	91	ILE	0	0.040	0.011	13.311	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	92	GLU	-1	-0.886	-0.940	9.351	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	93	GLY	0	0.074	0.037	8.641	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	94	VAL	0	-0.033	-0.034	8.504	-0.361	-0.361	0.000	0.000	0.000	0.000
60	A	95	GLN	0	-0.005	-0.008	4.607	-0.200	-0.127	-0.001	-0.003	-0.069	0.000
61	A	96	TYR	0	-0.051	-0.020	3.044	-1.518	-0.942	0.097	-0.196	-0.476	-0.001
62	A	97	LEU	0	0.014	0.025	6.363	0.174	0.174	0.000	0.000	0.000	0.000
63	A	98	ASN	0	-0.049	-0.037	6.369	0.081	0.081	0.000	0.000	0.000	0.000
64	A	99	ASN	0	-0.085	-0.051	9.419	0.233	0.233	0.000	0.000	0.000	0.000
65	A	100	LEU	0	0.004	0.016	12.554	0.130	0.130	0.000	0.000	0.000	0.000
66	A	101	ILE	0	-0.035	-0.017	14.386	0.025	0.025	0.000	0.000	0.000	0.000
67	A	102	GLY	0	0.010	0.010	17.749	0.058	0.058	0.000	0.000	0.000	0.000
68	A	103	LEU	0	0.027	0.011	14.838	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	104	GLU	-1	-0.828	-0.898	18.591	-0.276	-0.276	0.000	0.000	0.000	0.000
70	A	105	LEU	0	0.009	-0.002	17.123	0.004	0.004	0.000	0.000	0.000	0.000
71	A	106	LYS	1	0.819	0.909	21.860	0.111	0.111	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.825	-0.914	25.319	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	108	ASN	0	-0.074	-0.034	23.105	0.001	0.001	0.000	0.000	0.000	0.000
74	A	109	GLN	0	-0.063	-0.052	23.595	0.026	0.026	0.000	0.000	0.000	0.000
75	A	110	ILE	0	0.022	0.025	18.001	0.015	0.015	0.000	0.000	0.000	0.000
76	A	111	THR	0	-0.024	-0.024	19.999	0.004	0.004	0.000	0.000	0.000	0.000
77	A	112	ASP	-1	-0.839	-0.918	14.598	0.188	0.188	0.000	0.000	0.000	0.000
78	A	113	LEU	0	0.007	-0.009	14.944	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	114	ALA	0	-0.052	-0.023	11.965	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	115	PRO	0	0.010	0.002	8.921	0.063	0.063	0.000	0.000	0.000	0.000
81	A	116	LEU	0	0.029	0.007	8.939	-0.207	-0.207	0.000	0.000	0.000	0.000
82	A	117	LYS	1	0.860	0.950	9.126	-0.420	-0.420	0.000	0.000	0.000	0.000
83	A	118	ASN	0	0.032	0.008	4.955	0.214	0.214	0.000	0.000	0.000	0.000
84	A	119	LEU	0	0.018	0.025	8.607	-0.234	-0.234	0.000	0.000	0.000	0.000
85	A	120	THR	0	-0.021	-0.026	10.164	0.123	0.123	0.000	0.000	0.000	0.000
86	A	121	LYS	1	0.880	0.937	12.409	0.903	0.903	0.000	0.000	0.000	0.000
87	A	122	ILE	0	0.007	0.033	14.551	0.036	0.036	0.000	0.000	0.000	0.000
88	A	123	THR	0	-0.060	-0.036	16.247	0.057	0.057	0.000	0.000	0.000	0.000
89	A	124	GLU	-1	-0.849	-0.939	19.843	-0.166	-0.166	0.000	0.000	0.000	0.000
90	A	125	LEU	0	0.002	0.000	17.477	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	126	GLH	0	-0.015	-0.037	20.578	0.040	0.040	0.000	0.000	0.000	0.000
92	A	127	LEU	0	0.030	-0.008	18.604	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	128	SER	0	-0.032	-0.001	22.785	0.018	0.018	0.000	0.000	0.000	0.000
94	A	129	GLY	0	0.067	0.032	26.285	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	130	ASN	0	-0.007	-0.010	22.919	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	131	PRO	0	-0.038	-0.005	24.134	0.008	0.008	0.000	0.000	0.000	0.000
97	A	132	LEU	0	0.038	0.012	20.187	0.015	0.015	0.000	0.000	0.000	0.000
98	A	133	LYS	1	0.868	0.933	23.105	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	134	ASN	0	-0.038	-0.016	20.913	0.016	0.016	0.000	0.000	0.000	0.000
100	A	135	VAL	0	0.083	0.027	20.561	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	136	SER	0	-0.001	-0.016	19.488	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	137	ALA	0	-0.052	-0.031	14.571	0.009	0.009	0.000	0.000	0.000	0.000
103	A	138	ILE	0	0.054	0.019	14.738	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	139	ALA	0	0.013	0.013	16.885	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	140	GLY	0	-0.016	0.001	15.695	0.002	0.002	0.000	0.000	0.000	0.000
106	A	141	LEU	0	-0.024	0.005	12.676	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	142	GLN	0	-0.022	-0.027	16.121	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	143	SER	0	-0.032	-0.022	16.371	0.005	0.005	0.000	0.000	0.000	0.000
109	A	144	ILE	0	-0.039	-0.009	17.712	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	145	LYS	1	0.832	0.915	20.405	0.214	0.214	0.000	0.000	0.000	0.000
111	A	146	THR	0	-0.031	-0.013	23.401	0.024	0.024	0.000	0.000	0.000	0.000
112	A	147	LEU	0	0.042	0.024	21.575	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	148	ASP	-1	-0.784	-0.843	24.292	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	149	LEU	0	0.032	0.011	22.412	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	150	THR	0	0.016	0.013	26.234	0.017	0.017	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.013	-0.001	29.006	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	152	THR	0	-0.042	-0.024	24.533	0.002	0.002	0.000	0.000	0.000	0.000
118	A	153	GLN	0	-0.013	-0.009	26.416	0.021	0.021	0.000	0.000	0.000	0.000
119	A	154	ILE	0	-0.012	0.021	25.371	0.012	0.012	0.000	0.000	0.000	0.000
120	A	155	THR	0	-0.003	-0.021	28.363	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.806	-0.892	27.260	0.038	0.038	0.000	0.000	0.000	0.000
122	A	157	VAL	0	0.016	-0.001	26.550	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	158	THR	0	-0.011	-0.037	26.284	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	159	PRO	0	-0.063	-0.030	21.294	0.000	0.000	0.000	0.000	0.000	0.000
125	A	160	LEU	0	0.014	0.001	22.290	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	161	ALA	0	0.005	0.014	24.202	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	162	GLY	0	0.005	0.015	21.980	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	163	LEU	0	-0.012	0.001	19.527	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	164	SER	0	0.031	0.005	22.705	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	165	ASN	0	-0.072	-0.031	21.642	0.018	0.018	0.000	0.000	0.000	0.000
131	A	166	LEU	0	-0.020	0.008	24.677	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	167	GLN	0	-0.006	-0.009	25.949	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	168	VAL	0	-0.030	-0.011	27.969	0.011	0.011	0.000	0.000	0.000	0.000
134	A	169	LEU	0	0.020	0.013	26.554	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	170	TYR	0	-0.008	-0.010	28.374	0.010	0.010	0.000	0.000	0.000	0.000
136	A	171	LEU	0	0.018	-0.008	27.871	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	172	ASP	-1	-0.792	-0.854	30.633	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	173	LEU	0	0.008	0.010	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	174	ASN	0	-0.040	-0.038	29.399	0.005	0.005	0.000	0.000	0.000	0.000
140	A	175	GLN	0	0.008	0.015	32.899	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	176	ILE	0	0.000	0.003	30.073	0.007	0.007	0.000	0.000	0.000	0.000
142	A	177	THR	0	0.012	0.000	33.752	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	178	ASN	0	0.016	0.021	34.514	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	179	ILE	0	0.068	0.030	33.081	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	180	SER	0	0.015	-0.024	33.527	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	181	PRO	0	-0.038	-0.008	28.391	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	182	LEU	0	0.020	0.005	29.455	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	183	ALA	0	0.022	0.021	31.152	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	184	GLY	0	-0.017	0.001	29.690	0.000	0.000	0.000	0.000	0.000	0.000
150	A	185	LEU	0	-0.009	0.012	26.531	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	186	THR	0	0.004	-0.009	29.634	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	187	ASN	0	-0.048	-0.050	27.636	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	188	LEU	0	-0.006	0.016	29.801	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	189	GLN	0	0.007	-0.002	31.654	0.000	0.000	0.000	0.000	0.000	0.000
155	A	190	TYR	0	0.005	0.011	32.623	0.006	0.006	0.000	0.000	0.000	0.000
156	A	191	LEU	0	0.018	0.013	31.993	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	192	SER	0	-0.073	-0.055	32.951	0.002	0.002	0.000	0.000	0.000	0.000
158	A	193	ILE	0	0.034	-0.001	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	194	GLY	0	0.049	0.040	35.248	0.006	0.006	0.000	0.000	0.000	0.000
160	A	195	ASN	0	-0.077	-0.062	36.707	0.001	0.001	0.000	0.000	0.000	0.000
161	A	196	ALA	0	0.014	0.021	35.868	0.001	0.001	0.000	0.000	0.000	0.000
162	A	197	GLN	0	-0.060	-0.042	37.240	0.003	0.003	0.000	0.000	0.000	0.000
163	A	198	VAL	0	0.022	0.024	36.314	0.004	0.004	0.000	0.000	0.000	0.000
164	A	199	SER	0	0.011	-0.006	39.074	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	200	ASP	-1	-0.788	-0.885	40.269	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	201	LEU	0	0.040	0.005	39.747	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	202	THR	0	-0.042	-0.045	40.306	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	203	PRO	0	-0.056	-0.014	35.326	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	204	LEU	0	0.027	0.002	35.724	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	205	ALA	0	0.013	0.029	37.724	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	206	ASN	0	0.016	0.014	36.547	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	207	LEU	0	-0.029	0.004	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	208	SER	0	0.009	-0.010	36.192	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	209	LYS	1	0.856	0.931	31.815	0.080	0.080	0.000	0.000	0.000	0.000
175	A	210	LEU	0	-0.024	0.003	34.957	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	211	THR	0	-0.044	-0.027	36.996	0.002	0.002	0.000	0.000	0.000	0.000
177	A	212	THR	0	-0.035	-0.018	37.062	0.002	0.002	0.000	0.000	0.000	0.000
178	A	213	LEU	0	0.014	0.009	37.200	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	214	LYS	1	0.862	0.930	36.909	0.068	0.068	0.000	0.000	0.000	0.000
180	A	215	ALA	0	0.037	0.004	37.756	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	216	ASP	-1	-0.749	-0.851	40.077	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	217	ASP	-1	-0.837	-0.896	41.102	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	218	ASN	0	-0.058	-0.029	38.505	0.004	0.004	0.000	0.000	0.000	0.000
184	A	219	LYS	1	0.895	0.931	42.354	0.005	0.005	0.000	0.000	0.000	0.000
185	A	220	ILE	0	-0.002	0.016	41.193	0.002	0.002	0.000	0.000	0.000	0.000
186	A	221	SER	0	0.032	0.001	44.980	0.000	0.000	0.000	0.000	0.000	0.000
187	A	222	ASP	-1	-0.832	-0.903	47.242	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	223	ILE	0	0.015	0.001	45.610	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	224	SER	0	-0.017	-0.043	46.737	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	225	PRO	0	-0.052	-0.024	42.427	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	226	LEU	0	0.011	0.003	42.124	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	227	ALA	0	0.001	0.014	44.404	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	228	SER	0	-0.077	-0.046	42.156	0.000	0.000	0.000	0.000	0.000	0.000
194	A	229	LEU	0	-0.025	-0.005	39.197	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	230	PRO	0	-0.007	-0.010	42.571	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	231	ASN	0	-0.041	-0.047	40.372	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	232	LEU	0	-0.029	0.002	40.165	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	233	ILE	0	0.007	0.002	41.494	0.002	0.002	0.000	0.000	0.000	0.000
199	A	234	GLU	-1	-0.841	-0.922	40.942	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	235	VAL	0	0.019	0.000	41.782	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	236	HIS	0	-0.081	-0.026	41.568	0.005	0.005	0.000	0.000	0.000	0.000
202	A	237	LEU	0	0.061	0.022	42.659	0.000	0.000	0.000	0.000	0.000	0.000
203	A	238	LYS	1	0.857	0.922	44.919	0.039	0.039	0.000	0.000	0.000	0.000
204	A	239	ASN	0	-0.035	-0.026	45.766	0.002	0.002	0.000	0.000	0.000	0.000
205	A	240	ASN	0	-0.021	0.005	43.417	0.003	0.003	0.000	0.000	0.000	0.000
206	A	241	GLN	0	-0.031	-0.022	47.181	0.002	0.002	0.000	0.000	0.000	0.000
207	A	242	ILE	0	-0.018	0.004	46.574	0.002	0.002	0.000	0.000	0.000	0.000
208	A	243	SER	0	-0.006	-0.017	50.630	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	244	ASP	-1	-0.777	-0.869	52.934	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	245	VAL	0	0.027	0.003	51.393	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	246	SER	0	-0.042	-0.034	52.532	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	247	PRO	0	-0.036	-0.004	49.061	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	248	LEU	0	0.030	0.018	46.055	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	249	ALA	0	-0.037	-0.009	49.927	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	250	ASN	0	0.002	-0.003	51.734	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	251	THR	0	0.030	0.018	46.188	0.000	0.000	0.000	0.000	0.000	0.000
217	A	252	SER	0	-0.007	-0.019	49.067	0.000	0.000	0.000	0.000	0.000	0.000
218	A	253	ASN	0	0.023	0.042	43.630	0.001	0.001	0.000	0.000	0.000	0.000
219	A	254	LEU	0	-0.002	0.018	46.152	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	255	PHE	0	-0.040	-0.021	47.211	0.002	0.002	0.000	0.000	0.000	0.000
221	A	256	ILE	0	-0.010	0.005	44.866	0.002	0.002	0.000	0.000	0.000	0.000
222	A	257	VAL	0	0.032	0.016	46.248	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	258	THR	0	-0.041	-0.032	45.908	0.002	0.002	0.000	0.000	0.000	0.000
224	A	259	LEU	0	0.065	0.027	47.551	0.001	0.001	0.000	0.000	0.000	0.000
225	A	260	THR	0	-0.015	0.002	50.154	0.002	0.002	0.000	0.000	0.000	0.000
226	A	261	ASN	0	-0.039	-0.031	50.486	0.000	0.000	0.000	0.000	0.000	0.000
227	A	262	GLN	0	-0.005	-0.004	48.793	0.002	0.002	0.000	0.000	0.000	0.000
228	A	263	THR	0	0.000	-0.009	50.799	0.001	0.001	0.000	0.000	0.000	0.000
229	A	264	ILE	0	0.005	0.012	51.910	0.001	0.001	0.000	0.000	0.000	0.000
230	A	265	THR	0	-0.067	-0.046	53.907	0.001	0.001	0.000	0.000	0.000	0.000
231	A	266	ASN	0	0.000	0.005	54.835	0.000	0.000	0.000	0.000	0.000	0.000
232	A	267	GLN	0	0.028	0.004	53.375	0.002	0.002	0.000	0.000	0.000	0.000
233	A	268	PRO	0	0.004	0.005	57.605	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	269	VAL	0	0.008	0.022	60.813	0.000	0.000	0.000	0.000	0.000	0.000
235	A	270	PHE	0	-0.015	-0.014	64.357	0.000	0.000	0.000	0.000	0.000	0.000
236	A	271	TYR	0	0.028	0.013	67.705	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	272	ASN	0	-0.041	-0.027	69.739	0.000	0.000	0.000	0.000	0.000	0.000
238	A	273	ASN	0	-0.006	-0.012	73.119	0.000	0.000	0.000	0.000	0.000	0.000
239	A	274	ASN	0	-0.008	0.002	74.842	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	275	LEU	0	0.039	0.036	67.681	0.000	0.000	0.000	0.000	0.000	0.000
241	A	276	VAL	0	0.005	-0.004	69.805	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	277	VAL	0	-0.009	-0.008	63.999	0.001	0.001	0.000	0.000	0.000	0.000
243	A	278	PRO	0	-0.001	0.002	63.583	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	279	ASN	0	-0.003	0.006	62.032	0.000	0.000	0.000	0.000	0.000	0.000
245	A	280	VAL	0	0.021	0.010	57.479	0.000	0.000	0.000	0.000	0.000	0.000
246	A	281	VAL	0	-0.012	0.012	57.114	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	282	LYS	1	0.848	0.918	57.303	0.009	0.009	0.000	0.000	0.000	0.000
248	A	283	GLY	0	0.039	0.021	56.875	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	284	PRO	0	0.006	-0.002	55.094	0.001	0.001	0.000	0.000	0.000	0.000
250	A	285	SER	0	-0.006	-0.012	56.479	0.000	0.000	0.000	0.000	0.000	0.000
251	A	286	GLY	0	0.030	0.019	58.328	0.001	0.001	0.000	0.000	0.000	0.000
252	A	287	ALA	0	-0.034	-0.014	59.198	0.001	0.001	0.000	0.000	0.000	0.000
253	A	288	PRO	0	-0.010	-0.024	61.357	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	289	ILE	0	-0.036	0.000	59.059	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	290	ALA	0	0.008	0.006	62.347	0.001	0.001	0.000	0.000	0.000	0.000
256	A	291	PRO	0	-0.024	-0.014	64.000	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	292	ALA	0	-0.043	-0.011	63.436	0.000	0.000	0.000	0.000	0.000	0.000
258	A	293	THR	0	-0.074	-0.044	64.251	0.000	0.000	0.000	0.000	0.000	0.000
259	A	294	ILE	0	0.012	0.001	65.328	0.000	0.000	0.000	0.000	0.000	0.000
260	A	295	SER	0	-0.010	-0.015	65.959	0.000	0.000	0.000	0.000	0.000	0.000
261	A	296	ASP	-1	-0.824	-0.903	67.884	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	297	ASN	0	-0.065	-0.037	70.951	0.000	0.000	0.000	0.000	0.000	0.000
263	A	298	GLY	0	0.022	0.026	70.606	0.000	0.000	0.000	0.000	0.000	0.000
264	A	299	THR	0	-0.068	-0.038	71.646	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	300	TYR	0	0.020	-0.026	66.330	0.000	0.000	0.000	0.000	0.000	0.000
266	A	301	ALA	0	0.019	0.013	70.971	0.000	0.000	0.000	0.000	0.000	0.000
267	A	302	SER	0	-0.001	0.034	67.800	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	PRO	0	-0.001	0.002	65.869	0.000	0.000	0.000	0.000	0.000	0.000
269	A	304	ASN	0	0.007	-0.020	66.226	0.000	0.000	0.000	0.000	0.000	0.000
270	A	305	LEU	0	0.054	0.033	64.958	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	306	THR	0	-0.065	-0.040	68.670	0.001	0.001	0.000	0.000	0.000	0.000
272	A	307	TRP	0	0.002	0.001	65.642	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	308	ASN	0	-0.017	-0.010	72.707	0.001	0.001	0.000	0.000	0.000	0.000
274	A	309	LEU	0	-0.001	0.018	70.193	0.000	0.000	0.000	0.000	0.000	0.000
275	A	310	THR	0	-0.011	-0.019	74.898	0.000	0.000	0.000	0.000	0.000	0.000
276	A	311	SER	0	-0.002	0.002	73.099	0.001	0.001	0.000	0.000	0.000	0.000
277	A	312	PHE	0	0.005	0.013	65.754	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	313	ILE	0	0.018	0.002	66.743	0.000	0.000	0.000	0.000	0.000	0.000
279	A	314	ASN	0	-0.004	-0.008	62.834	0.001	0.001	0.000	0.000	0.000	0.000
280	A	315	ASN	0	-0.050	-0.031	61.592	0.000	0.000	0.000	0.000	0.000	0.000
281	A	316	VAL	0	0.041	0.052	63.953	0.000	0.000	0.000	0.000	0.000	0.000
282	A	317	SER	0	-0.001	-0.013	61.829	0.000	0.000	0.000	0.000	0.000	0.000
283	A	318	TYR	0	0.028	-0.017	61.554	0.000	0.000	0.000	0.000	0.000	0.000
284	A	319	THR	0	0.031	0.038	60.436	0.000	0.000	0.000	0.000	0.000	0.000
285	A	320	PHE	0	0.048	0.024	55.297	0.000	0.000	0.000	0.000	0.000	0.000
286	A	321	ASN	0	0.010	-0.019	58.787	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	322	GLN	0	-0.028	-0.009	59.121	0.001	0.001	0.000	0.000	0.000	0.000
288	A	323	SER	0	0.019	0.019	58.486	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	324	VAL	0	-0.010	0.008	55.335	0.002	0.002	0.000	0.000	0.000	0.000
290	A	325	THR	0	0.002	0.004	56.643	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	326	PHE	0	0.030	0.013	52.296	0.001	0.001	0.000	0.000	0.000	0.000
292	A	327	LYS	1	0.842	0.923	52.137	0.031	0.031	0.000	0.000	0.000	0.000
293	A	328	ASN	0	-0.039	-0.022	50.495	0.001	0.001	0.000	0.000	0.000	0.000
294	A	329	THR	0	-0.025	-0.011	51.591	0.000	0.000	0.000	0.000	0.000	0.000
295	A	330	THR	0	-0.060	-0.046	54.658	0.002	0.002	0.000	0.000	0.000	0.000
296	A	331	VAL	0	0.016	0.013	51.419	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	332	PRO	0	-0.017	-0.005	53.869	0.002	0.002	0.000	0.000	0.000	0.000
298	A	333	PHE	0	-0.011	-0.002	53.092	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	334	SER	0	0.020	-0.017	54.523	0.001	0.001	0.000	0.000	0.000	0.000
300	A	335	GLY	0	0.036	0.024	54.381	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	336	THR	0	-0.019	-0.010	55.779	0.000	0.000	0.000	0.000	0.000	0.000
302	A	337	VAL	0	-0.003	0.010	56.279	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	THR	0	-0.008	0.000	57.514	0.000	0.000	0.000	0.000	0.000	0.000
304	A	339	GLN	0	-0.018	-0.027	58.911	0.000	0.000	0.000	0.000	0.000	0.000
305	A	340	PRO	0	0.027	0.002	58.186	0.000	0.000	0.000	0.000	0.000	0.000
306	A	341	LEU	0	-0.035	-0.004	61.390	0.000	0.000	0.000	0.000	0.000	0.000
307	A	342	THR	0	-0.020	-0.014	63.789	0.001	0.001	0.000	0.000	0.000	0.000
308	A	343	GLU	-1	-0.927	-0.956	65.627	0.007	0.007	0.000	0.000	0.000	0.000

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