FMO DATABASE

FMODB ID: NN63Q

Calculation Name: 3THA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3THA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PIF1

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3270274.482939
FMO2-HF: Nuclear repulsion	3173809.420638
FMO2-HF: Total energy	-96465.062301
FMO2-MP2: Total energy	-96749.02937

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-8.231	-4.699	0.207	-1.72	-2.02	0.005

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / 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	A	2	VAL	0	0.000	-0.004	3.657	-1.727	-0.315	0.012	-0.644	-0.780	0.001
4	A	3	ASP	-1	-0.864	-0.922	5.907	-0.523	-0.523	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.028	-0.008	7.927	0.046	0.046	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.881	0.944	11.060	0.549	0.549	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.931	0.984	6.824	1.242	1.242	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.069	-0.042	8.326	0.002	0.002	0.000	0.000	0.000	0.000
9	A	8	TYR	0	0.039	0.033	13.086	0.078	0.078	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.953	0.978	16.072	0.235	0.235	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.949	-0.971	18.743	-0.195	-0.195	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.030	-0.030	20.917	0.003	0.003	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.026	0.000	17.717	0.003	0.003	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.022	0.023	19.539	0.037	0.037	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.008	0.008	18.684	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.021	0.013	20.528	0.024	0.024	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.024	0.028	20.760	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.016	-0.018	22.070	0.008	0.008	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.012	0.020	23.481	0.003	0.003	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.024	-0.018	19.944	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.046	0.006	24.568	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.033	0.021	27.690	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	PRO	0	-0.039	-0.029	29.339	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.122	0.038	30.513	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.091	0.051	24.925	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	25	GLN	0	0.041	0.008	26.560	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.046	-0.018	28.128	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.013	0.006	23.870	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.829	-0.892	23.316	0.010	0.010	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.002	-0.006	23.613	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	30	PHE	0	-0.016	-0.020	22.296	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.007	-0.018	18.778	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	32	GLN	0	-0.007	-0.004	20.209	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.852	0.930	22.278	0.055	0.055	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.008	0.020	17.348	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.821	-0.929	17.541	-0.229	-0.229	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.088	-0.038	20.057	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	37	SER	0	0.001	0.024	21.761	0.010	0.010	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.004	-0.011	22.461	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.018	0.001	19.190	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.873	-0.930	16.613	-0.299	-0.299	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.044	-0.025	14.303	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.017	-0.006	16.060	0.038	0.038	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.878	-0.968	16.546	-0.146	-0.146	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.043	-0.044	16.028	0.016	0.016	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.053	0.023	19.462	0.014	0.014	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.061	-0.034	20.262	0.006	0.006	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.037	0.019	23.164	0.004	0.004	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.025	-0.019	26.014	0.013	0.013	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.014	0.009	27.798	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.885	-0.950	31.074	0.023	0.023	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.044	-0.026	32.020	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.009	-0.014	33.780	0.000	0.000	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.058	-0.020	37.331	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.905	-0.958	35.282	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.003	-0.003	37.928	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.926	-0.940	35.311	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.033	-0.016	32.269	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.014	-0.018	27.887	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.026	0.011	31.143	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.852	-0.955	33.083	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.041	-0.018	30.460	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.001	-0.009	29.521	0.004	0.004	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.981	0.995	30.623	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.002	0.020	33.650	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.070	-0.039	28.689	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.017	-0.013	29.502	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.857	-0.920	31.933	0.025	0.025	0.000	0.000	0.000	0.000
69	A	68	GLN	0	-0.182	-0.077	31.338	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.004	-0.004	32.045	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.086	-0.023	26.139	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.799	-0.900	26.217	0.091	0.091	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.010	-0.006	19.074	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	HIS	0	0.014	0.016	21.409	0.028	0.028	0.000	0.000	0.000	0.000
75	A	74	SER	0	0.118	0.053	22.491	0.004	0.004	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.055	-0.018	19.204	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	PHE	0	-0.020	-0.045	15.823	0.009	0.009	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.971	-0.994	18.519	0.118	0.118	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.056	-0.023	20.626	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.012	-0.009	14.868	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.021	0.002	16.367	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.789	0.878	17.496	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.028	0.021	16.426	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.846	0.908	14.697	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	84	THR	0	0.038	0.029	14.049	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.896	0.936	12.709	0.228	0.228	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.840	0.947	12.554	0.154	0.154	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.028	0.022	11.265	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.013	0.005	11.459	0.080	0.080	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.015	-0.002	11.944	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	90	PHE	0	0.029	0.034	14.251	0.023	0.023	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.014	-0.004	16.489	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.018	0.010	19.248	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	TYR	0	0.079	0.029	21.648	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.096	0.028	21.215	0.013	0.013	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.014	-0.014	23.849	0.019	0.019	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.043	0.038	21.418	0.009	0.009	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.008	-0.007	18.471	0.017	0.017	0.000	0.000	0.000	0.000
99	A	98	PHE	0	-0.044	-0.033	21.629	0.023	0.023	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.050	-0.014	24.396	0.012	0.012	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.003	0.017	18.846	0.022	0.022	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.003	0.008	21.989	0.016	0.016	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.025	0.001	18.561	0.028	0.028	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.821	-0.858	15.298	0.587	0.587	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.930	0.957	15.506	-0.215	-0.215	0.000	0.000	0.000	0.000
106	A	105	PHE	0	0.054	0.022	16.208	0.052	0.052	0.000	0.000	0.000	0.000
107	A	106	VAL	0	0.014	0.009	11.756	0.017	0.017	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.952	0.987	11.770	-0.529	-0.529	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.944	0.965	12.000	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.038	0.033	12.354	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.903	0.972	3.146	-6.626	-5.514	0.050	-0.611	-0.551	0.006
112	A	111	SER	0	-0.141	-0.079	8.430	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.037	-0.017	10.487	-0.084	-0.084	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.002	0.015	8.621	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.058	-0.003	9.504	-0.192	-0.192	0.000	0.000	0.000	0.000
116	A	115	CYS	0	-0.080	-0.032	7.304	0.115	0.115	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.004	-0.032	8.462	-0.117	-0.117	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.017	0.011	11.483	0.056	0.056	0.000	0.000	0.000	0.000
119	A	118	ILE	0	0.030	0.024	14.892	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.009	-0.017	18.231	0.018	0.018	0.000	0.000	0.000	0.000
121	A	120	PRO	0	0.008	0.018	20.952	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.949	-0.993	24.291	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.033	0.015	20.748	0.010	0.010	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.044	-0.017	23.402	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.023	-0.009	19.859	0.010	0.010	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.780	-0.890	22.814	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.861	-0.908	24.927	0.044	0.044	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.035	-0.046	19.555	0.013	0.013	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.912	-0.950	19.273	0.094	0.094	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.902	-0.957	18.742	0.176	0.176	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.042	-0.027	16.401	0.044	0.044	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.046	0.011	15.057	0.040	0.040	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.916	0.969	13.841	-0.148	-0.148	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.821	-0.911	13.184	0.571	0.571	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.052	-0.014	11.398	0.150	0.150	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.955	-0.965	9.350	0.297	0.297	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.853	0.930	8.230	-0.358	-0.358	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.096	-0.095	8.041	0.351	0.351	0.000	0.000	0.000	0.000
139	A	138	ASN	0	-0.091	-0.048	3.057	-2.074	-1.066	0.145	-0.465	-0.689	-0.002
140	A	139	ILE	0	0.011	-0.012	5.904	-0.360	-0.360	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.018	-0.009	8.587	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.037	0.020	10.729	0.046	0.046	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.088	-0.051	13.679	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	143	THR	0	0.007	0.012	16.293	0.036	0.036	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.000	0.002	19.030	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.037	-0.025	22.304	0.012	0.012	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.061	0.041	24.935	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.029	0.002	28.454	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.015	-0.008	31.051	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.016	0.008	27.363	0.004	0.004	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.051	0.024	30.576	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	151	LYS	1	1.030	1.009	29.740	0.076	0.076	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.949	-0.979	28.627	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.829	0.886	26.574	0.026	0.026	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.035	0.023	24.551	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.919	0.979	23.887	0.064	0.064	0.000	0.000	0.000	0.000
157	A	156	LYS	1	0.854	0.924	23.173	0.009	0.009	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.023	0.000	22.174	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	VAL	0	0.025	0.010	19.253	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.891	0.964	18.073	0.039	0.039	0.000	0.000	0.000	0.000
161	A	160	HIS	0	0.019	0.000	15.929	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.000	0.023	14.979	0.009	0.009	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.961	0.969	9.278	0.179	0.179	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.051	0.006	10.551	0.060	0.060	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.010	-0.021	11.568	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.016	0.012	15.138	0.043	0.043	0.000	0.000	0.000	0.000
167	A	166	TYR	0	0.052	0.034	18.680	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.019	-0.014	21.099	0.018	0.018	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.019	-0.019	24.398	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.018	-0.002	27.629	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.032	-0.011	30.471	0.008	0.008	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.041	-0.022	34.118	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.021	-0.008	36.793	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.004	0.018	35.861	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.042	-0.026	39.737	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.017	0.027	41.800	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.036	-0.043	42.874	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	LYS	1	1.001	0.990	38.667	0.056	0.056	0.000	0.000	0.000	0.000
179	A	178	SER	0	0.053	0.025	38.906	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	VAL	0	-0.003	-0.001	39.380	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.815	-0.922	36.139	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.901	-0.934	34.381	-0.087	-0.087	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.006	-0.002	33.734	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.027	-0.018	34.285	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.006	0.009	28.919	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	185	GLN	0	0.001	-0.013	28.449	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.930	-0.969	29.846	-0.092	-0.092	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.865	0.951	27.514	0.079	0.079	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.004	0.003	24.625	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.939	0.966	25.499	0.088	0.088	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.850	-0.938	26.921	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	191	ILE	0	-0.027	-0.003	21.539	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.847	0.890	20.311	0.219	0.219	0.000	0.000	0.000	0.000
194	A	193	SER	0	-0.077	-0.014	22.398	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.046	-0.048	22.376	0.016	0.016	0.000	0.000	0.000	0.000
196	A	195	THR	0	0.019	0.008	16.663	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	196	ASN	0	0.011	0.012	16.106	0.021	0.021	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.015	-0.005	12.251	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.041	0.002	13.806	0.040	0.040	0.000	0.000	0.000	0.000
200	A	199	ILE	0	-0.001	-0.013	16.857	0.008	0.008	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.020	-0.005	15.473	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.046	0.022	20.922	0.015	0.015	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.077	0.034	24.628	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	203	PHE	0	-0.009	-0.002	26.240	0.007	0.007	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.029	-0.004	29.466	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	ILE	0	-0.059	-0.014	27.287	0.002	0.002	0.000	0.000	0.000	0.000
207	A	206	GLN	0	-0.038	-0.032	30.740	0.004	0.004	0.000	0.000	0.000	0.000
208	A	207	ASN	0	0.052	0.027	33.186	0.001	0.001	0.000	0.000	0.000	0.000
209	A	208	ASN	0	0.048	0.031	31.157	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	209	GLN	0	-0.008	-0.013	32.844	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.892	-0.947	32.325	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	211	VAL	0	0.069	0.037	27.169	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.910	0.949	28.914	0.099	0.099	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.901	0.970	30.839	0.079	0.079	0.000	0.000	0.000	0.000
215	A	214	MET	0	0.026	0.004	27.776	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.869	0.919	25.342	0.153	0.153	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.875	0.948	26.607	0.106	0.106	0.000	0.000	0.000	0.000
218	A	217	VAL	0	0.007	0.030	27.369	0.002	0.002	0.000	0.000	0.000	0.000
219	A	218	ALA	0	-0.013	-0.031	23.236	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.806	-0.872	19.042	-0.273	-0.273	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.023	0.009	20.011	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.055	-0.008	21.290	0.020	0.020	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.027	0.008	21.136	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.040	-0.010	23.880	0.016	0.016	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.065	0.008	25.350	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.036	0.015	26.884	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.006	-0.018	30.357	0.007	0.007	0.000	0.000	0.000	0.000
228	A	227	ILE	0	0.028	0.027	25.530	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.034	0.011	27.642	0.004	0.004	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.932	0.961	29.741	0.054	0.054	0.000	0.000	0.000	0.000
231	A	230	CYS	0	-0.006	0.007	30.499	0.003	0.003	0.000	0.000	0.000	0.000
232	A	231	PHE	0	-0.044	-0.033	25.927	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.964	1.005	31.751	0.024	0.024	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.034	-0.025	35.211	0.007	0.007	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.034	0.026	34.852	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	ASN	0	-0.008	-0.028	34.451	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.099	0.033	27.792	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.877	-0.912	31.209	-0.058	-0.058	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.066	-0.041	32.896	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	239	ILE	0	0.016	0.032	28.800	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	240	MET	0	-0.013	-0.009	25.022	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.988	0.990	29.552	0.053	0.053	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.876	-0.921	32.275	-0.064	-0.064	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.052	-0.033	25.763	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.936	-0.987	27.926	-0.126	-0.126	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.948	-0.963	29.717	-0.084	-0.084	0.000	0.000	0.000	0.000
247	A	246	ILE	0	-0.052	-0.031	28.501	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	247	PHE	0	-0.093	-0.050	24.509	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)