FMO DATABASE

FMODB ID: YZKG2

Calculation Name: 3KSU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KSU

Chain ID: A

ChEMBL ID:

UniProt ID: Q04HJ2

Base Structure: X-ray

Registration Date: 2023-09-20

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3031571.955276
FMO2-HF: Nuclear repulsion	2939707.652256
FMO2-HF: Total energy	-91864.30302
FMO2-MP2: Total energy	-92135.345914

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-19.353	-19.898	15.029	-6.763	-7.724	-0.043

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.042

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	4	TYR	0	-0.011	-0.044	3.688	-2.204	-0.521	0.000	-0.777	-0.906	0.002
4	A	5	HIS	0	-0.002	-0.006	4.060	0.051	0.253	-0.001	-0.020	-0.182	0.000
5	A	6	ASP	-1	-0.808	-0.877	7.561	-0.325	-0.325	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.016	-0.015	9.219	-0.306	-0.306	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.889	0.936	11.960	0.404	0.404	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.070	-0.049	12.917	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.844	0.941	7.461	2.094	2.094	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.012	0.015	13.470	0.142	0.142	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.005	-0.006	14.769	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.005	0.013	17.021	0.061	0.061	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.002	0.005	19.022	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.030	0.021	21.743	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.019	0.014	24.369	0.014	0.014	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.017	-0.007	25.288	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.020	0.000	25.913	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.842	0.914	29.448	0.088	0.088	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.023	0.027	29.191	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.065	0.025	23.689	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.019	0.040	24.693	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.020	0.014	24.897	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.010	0.012	25.531	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.022	-0.023	20.086	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.021	0.002	21.364	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.840	0.900	22.277	0.077	0.077	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.052	-0.029	19.570	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.020	-0.030	14.673	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.010	-0.001	18.790	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.009	0.013	19.559	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.819	-0.885	15.272	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.012	0.000	18.209	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.023	-0.001	15.567	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.016	-0.015	17.173	0.107	0.107	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.024	0.019	18.736	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.017	0.000	20.311	0.020	0.020	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.014	0.003	22.668	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.012	-0.016	25.158	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.041	-0.034	27.075	0.010	0.010	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.003	-0.014	29.084	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.019	0.015	32.694	0.008	0.008	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.063	0.031	36.075	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.853	0.907	37.387	0.076	0.076	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.806	-0.871	35.440	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.017	-0.020	35.656	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.848	-0.895	35.677	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.057	-0.025	33.485	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.012	-0.014	31.604	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.023	-0.027	31.453	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	LYS	1	1.012	1.020	33.162	0.072	0.072	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.035	-0.009	27.706	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.862	0.916	28.413	0.192	0.192	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.889	-0.940	29.137	-0.139	-0.139	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.796	-0.890	29.955	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.045	-0.013	24.507	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.848	-0.935	25.847	-0.239	-0.239	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.917	-0.950	27.443	-0.119	-0.119	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.145	-0.083	24.845	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.003	0.017	24.086	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.059	-0.023	21.746	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.859	0.938	21.958	0.283	0.283	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.016	0.001	22.713	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.003	0.028	24.395	0.020	0.020	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.013	-0.020	26.024	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.005	-0.007	27.228	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.022	0.015	29.219	0.011	0.011	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.051	-0.066	29.938	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.771	-0.863	31.739	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.103	-0.041	25.712	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.027	-0.028	29.731	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.006	-0.013	30.770	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.750	-0.852	25.376	-0.207	-0.207	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.823	-0.884	27.200	-0.178	-0.178	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.766	-0.856	28.821	-0.150	-0.150	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.010	0.003	23.577	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.032	-0.019	23.998	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.897	0.933	24.409	0.163	0.163	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.010	0.019	22.970	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.005	-0.012	18.426	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.882	-0.926	21.526	-0.342	-0.342	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.044	-0.021	24.038	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.022	0.009	19.959	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.818	-0.900	18.751	-0.594	-0.594	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.786	0.885	20.953	0.257	0.257	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.879	-0.928	23.246	-0.236	-0.236	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.029	-0.020	18.781	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.012	0.026	17.987	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.789	0.870	14.241	0.694	0.694	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.023	0.018	14.523	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.787	-0.872	10.029	-1.668	-1.668	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.006	-0.004	10.802	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.004	0.006	13.350	0.054	0.054	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.002	-0.006	15.852	0.042	0.042	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.016	-0.016	18.665	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.022	-0.039	21.824	0.028	0.028	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.002	0.000	24.262	0.019	0.019	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.065	0.047	27.703	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.766	0.858	29.545	0.098	0.098	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.031	0.013	32.992	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.029	0.019	35.078	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.824	0.896	36.512	0.068	0.068	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.833	0.895	41.901	0.030	0.030	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.020	0.019	43.269	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.024	0.008	40.003	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.002	-0.001	44.007	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.897	-0.941	47.321	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.077	-0.029	42.303	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.007	-0.025	45.371	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.884	-0.962	41.875	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.037	0.015	41.042	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.766	-0.835	41.132	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.012	-0.001	38.138	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.894	-0.935	36.781	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.010	0.013	36.222	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.018	-0.016	35.727	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.737	-0.834	32.492	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.036	-0.012	31.574	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.053	-0.026	32.179	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	ASN	0	0.040	0.015	29.394	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.002	-0.024	27.267	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.933	0.977	26.531	0.065	0.065	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.022	0.022	26.398	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.015	0.010	23.300	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.028	-0.009	22.159	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.000	-0.020	22.190	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.007	0.009	18.289	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.003	-0.004	16.776	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.837	0.901	17.596	0.142	0.142	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.006	-0.028	19.125	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.040	0.045	16.114	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.020	0.008	14.117	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.819	0.908	14.874	0.262	0.262	0.000	0.000	0.000	0.000
133	A	134	HIS	1	0.755	0.852	16.554	0.451	0.451	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.052	0.006	10.775	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.017	-0.019	9.303	0.103	0.103	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.014	-0.009	6.904	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.014	0.000	1.739	-14.809	-18.628	12.303	-4.948	-3.536	-0.045
138	A	139	GLY	0	0.061	0.067	4.608	0.526	0.523	-0.001	-0.009	0.013	0.000
139	A	140	HIS	0	-0.007	-0.006	7.303	0.429	0.429	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.010	-0.006	10.590	0.013	0.013	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.011	0.006	13.806	0.083	0.083	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.007	-0.005	16.678	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.006	0.004	20.407	0.030	0.030	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.018	-0.014	23.176	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.020	-0.009	24.903	0.011	0.011	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.069	-0.048	28.618	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.016	-0.010	31.851	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.034	0.016	35.219	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.001	0.009	33.374	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.023	-0.015	34.636	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.075	-0.025	36.333	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.017	-0.015	38.466	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.008	0.018	38.551	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.019	-0.004	36.590	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.003	0.007	31.613	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.013	0.000	28.591	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.007	-0.015	28.485	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	TYR	0	-0.073	-0.052	25.190	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.009	0.022	23.967	0.007	0.007	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.058	0.037	26.117	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.035	-0.026	25.990	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.962	0.984	28.141	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.028	0.015	27.001	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.012	0.002	26.464	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.079	0.033	22.475	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.791	-0.866	21.933	0.054	0.054	0.000	0.000	0.000	0.000
167	A	168	HIS	0	-0.025	-0.006	21.451	0.011	0.011	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.018	-0.023	21.534	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.006	0.014	16.949	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.887	0.964	15.094	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.018	-0.014	18.106	0.013	0.013	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.025	0.001	16.266	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.005	-0.007	13.026	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.849	0.930	12.617	0.036	0.036	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.875	-0.936	14.110	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.009	-0.007	11.770	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	178	MET	0	0.032	0.029	7.566	-0.148	-0.148	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.951	0.964	8.828	0.382	0.382	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.041	-0.021	9.816	-0.166	-0.166	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.075	-0.033	4.331	-1.250	-1.085	-0.001	-0.005	-0.160	0.000
181	A	182	ILE	0	-0.015	0.008	5.841	-0.664	-0.664	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.006	0.018	7.984	0.304	0.304	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.025	-0.016	9.454	-0.124	-0.124	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.022	-0.040	11.878	0.127	0.127	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.006	-0.001	15.547	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.004	0.003	18.362	0.037	0.037	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.014	0.009	21.272	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.003	-0.004	24.956	0.015	0.015	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.062	0.028	27.313	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.048	-0.014	30.666	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.007	0.014	29.200	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.747	-0.855	33.983	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.018	-0.025	36.116	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.030	-0.034	37.503	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.020	-0.010	32.242	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.004	-0.002	32.563	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.018	0.010	35.516	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.048	-0.009	34.391	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.049	-0.030	35.419	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.830	-0.925	33.198	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	214	MET	0	0.029	0.015	44.530	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	215	GLY	0	-0.017	-0.021	41.946	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	ASN	0	-0.047	-0.026	36.925	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	217	GLN	0	0.028	0.014	36.500	0.002	0.002	0.000	0.000	0.000	0.000
205	A	218	LEU	0	-0.064	-0.021	34.994	0.002	0.002	0.000	0.000	0.000	0.000
206	A	219	THR	0	-0.021	-0.005	28.245	0.006	0.006	0.000	0.000	0.000	0.000
207	A	220	LYS	1	0.793	0.867	30.354	0.004	0.004	0.000	0.000	0.000	0.000
208	A	221	ILE	0	0.002	-0.003	27.693	0.003	0.003	0.000	0.000	0.000	0.000
209	A	222	GLU	-1	-0.783	-0.910	26.271	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.860	-0.910	25.791	0.049	0.049	0.000	0.000	0.000	0.000
211	A	224	ILE	0	-0.053	-0.038	22.759	0.014	0.014	0.000	0.000	0.000	0.000
212	A	225	ALA	0	0.019	0.007	21.543	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	226	PRO	0	0.022	0.011	20.055	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.011	-0.002	18.153	0.017	0.017	0.000	0.000	0.000	0.000
215	A	228	ILE	0	-0.001	0.001	16.700	0.016	0.016	0.000	0.000	0.000	0.000
216	A	229	LYS	1	0.849	0.913	15.284	0.161	0.161	0.000	0.000	0.000	0.000
217	A	230	PHE	0	0.041	0.047	13.446	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	231	LEU	0	-0.026	-0.013	12.174	0.074	0.074	0.000	0.000	0.000	0.000
219	A	232	THR	0	-0.047	-0.033	10.534	0.029	0.029	0.000	0.000	0.000	0.000
220	A	233	THR	0	-0.026	-0.037	9.541	-0.211	-0.211	0.000	0.000	0.000	0.000
221	A	234	ASP	-1	-0.842	-0.922	8.237	0.648	0.648	0.000	0.000	0.000	0.000
222	A	235	GLY	0	-0.038	-0.024	9.459	0.250	0.250	0.000	0.000	0.000	0.000
223	A	236	TRP	0	0.006	-0.008	2.730	-1.860	-0.789	2.730	-0.995	-2.807	0.000
224	A	237	TRP	0	-0.017	-0.005	4.540	-0.104	0.052	-0.001	-0.009	-0.146	0.000
225	A	238	ILE	0	-0.049	-0.009	7.899	-0.183	-0.183	0.000	0.000	0.000	0.000
226	A	239	ASN	0	0.063	0.028	9.697	-0.241	-0.241	0.000	0.000	0.000	0.000
227	A	240	GLY	0	0.030	0.000	11.794	0.020	0.020	0.000	0.000	0.000	0.000
228	A	241	GLN	0	-0.054	-0.017	14.917	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	242	THR	0	-0.013	-0.024	17.234	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	243	ILE	0	-0.019	-0.015	16.818	0.023	0.023	0.000	0.000	0.000	0.000
231	A	244	PHE	0	-0.015	-0.005	20.557	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	245	ALA	0	-0.012	-0.002	23.293	0.018	0.018	0.000	0.000	0.000	0.000
233	A	246	ASN	0	0.066	0.026	25.297	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	247	GLY	0	0.014	0.012	28.159	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	248	GLY	0	0.004	0.013	29.873	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	TYR	0	-0.014	-0.012	31.805	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	250	THR	0	-0.011	-0.019	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	THR	0	-0.012	-0.016	34.198	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	252	ARG	1	0.867	0.944	37.332	-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:2:THR)