FMO DATABASE

FMODB ID: 94Q42

Calculation Name: 1PKQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PKQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q63345

Base Structure: X-ray

Registration Date: 2023-06-26

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2203339.592921
FMO2-HF: Nuclear repulsion	2119810.350187
FMO2-HF: Total energy	-83529.242734
FMO2-MP2: Total energy	-83773.861173

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:1:ASP)

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

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.
7.294	13.81	2.336	-3.454	-5.398	0.026

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.967

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	3	GLU	-1	-0.942	-0.952	3.776	34.574	37.091	-0.016	-1.141	-1.360	0.006
4	A	4	LEU	0	0.003	-0.030	5.679	-3.238	-3.238	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.007	0.004	9.102	-0.601	-0.601	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.002	0.001	12.240	0.164	0.164	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.014	0.000	15.297	-0.467	-0.467	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.073	0.013	18.779	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.032	0.048	19.118	0.200	0.200	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.015	-0.015	20.121	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.011	0.002	23.301	-0.208	-0.208	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.028	0.020	26.508	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.026	-0.008	29.441	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.016	0.005	32.188	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.009	-0.022	34.716	0.153	0.153	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.020	0.002	35.257	-0.212	-0.212	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.874	-0.929	33.397	8.700	8.700	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.970	1.001	29.310	-9.758	-9.758	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.030	-0.004	25.823	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.021	-0.033	23.804	-0.097	-0.097	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.047	-0.019	20.189	0.189	0.189	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.003	-0.003	17.948	0.313	0.313	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.063	-0.014	13.029	0.362	0.362	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.876	0.955	13.684	-15.603	-15.603	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.008	-0.022	9.153	1.861	1.861	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.039	0.019	5.574	-1.249	-1.249	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.045	0.023	3.902	-5.296	-4.910	0.003	-0.102	-0.286	0.000
28	A	28	SER	0	0.002	0.030	8.643	-1.708	-1.708	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.055	0.026	8.086	1.424	1.424	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.083	-0.008	11.224	-1.407	-1.407	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.050	0.042	13.853	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.046	-0.017	15.349	-0.528	-0.528	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.013	0.018	18.159	-0.751	-0.751	0.000	0.000	0.000	0.000
34	A	30	ASN	0	-0.079	-0.037	18.196	0.153	0.153	0.000	0.000	0.000	0.000
35	A	30	GLN	0	-0.012	-0.011	19.366	-0.681	-0.681	0.000	0.000	0.000	0.000
36	A	30	LYS	1	0.984	0.981	18.289	-13.705	-13.705	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.027	-0.001	15.047	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	32	TYR	0	0.013	0.000	12.628	-0.970	-0.970	0.000	0.000	0.000	0.000
39	A	33	LEU	0	0.009	0.015	11.887	1.655	1.655	0.000	0.000	0.000	0.000
40	A	34	ALA	0	0.024	0.013	13.697	-1.445	-1.445	0.000	0.000	0.000	0.000
41	A	35	TRP	0	0.013	0.008	15.061	0.945	0.945	0.000	0.000	0.000	0.000
42	A	36	TYR	0	-0.010	-0.040	14.834	-1.224	-1.224	0.000	0.000	0.000	0.000
43	A	37	GLN	0	-0.050	-0.029	18.779	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	38	GLN	0	0.030	0.003	19.554	0.359	0.359	0.000	0.000	0.000	0.000
45	A	39	LYS	1	0.901	0.957	22.083	-10.659	-10.659	0.000	0.000	0.000	0.000
46	A	40	PRO	0	0.047	-0.002	24.924	0.324	0.324	0.000	0.000	0.000	0.000
47	A	41	GLY	0	0.013	0.016	25.647	-0.404	-0.404	0.000	0.000	0.000	0.000
48	A	42	LEU	0	-0.029	0.001	25.942	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	43	PRO	0	0.010	-0.006	21.950	0.420	0.420	0.000	0.000	0.000	0.000
50	A	44	PRO	0	-0.034	-0.015	17.758	-0.454	-0.454	0.000	0.000	0.000	0.000
51	A	45	LYS	1	0.966	0.993	20.579	-11.506	-11.506	0.000	0.000	0.000	0.000
52	A	46	LEU	0	0.030	0.036	18.498	0.468	0.468	0.000	0.000	0.000	0.000
53	A	47	LEU	0	-0.064	-0.031	20.852	-0.709	-0.709	0.000	0.000	0.000	0.000
54	A	48	ILE	0	0.006	-0.009	19.645	-0.572	-0.572	0.000	0.000	0.000	0.000
55	A	49	TYR	0	0.086	0.043	17.853	0.765	0.765	0.000	0.000	0.000	0.000
56	A	50	GLY	0	-0.003	-0.009	16.966	-0.680	-0.680	0.000	0.000	0.000	0.000
57	A	51	ALA	0	-0.020	-0.004	16.813	-0.514	-0.514	0.000	0.000	0.000	0.000
58	A	52	SER	0	-0.076	-0.052	18.091	-0.331	-0.331	0.000	0.000	0.000	0.000
59	A	53	THR	0	-0.026	0.003	21.780	-0.726	-0.726	0.000	0.000	0.000	0.000
60	A	54	ARG	1	0.859	0.951	22.716	-10.042	-10.042	0.000	0.000	0.000	0.000
61	A	55	GLU	-1	-0.842	-0.907	23.589	12.362	12.362	0.000	0.000	0.000	0.000
62	A	56	SER	0	0.002	-0.016	25.369	-0.535	-0.535	0.000	0.000	0.000	0.000
63	A	57	GLY	0	-0.043	-0.014	28.533	0.170	0.170	0.000	0.000	0.000	0.000
64	A	58	VAL	0	-0.077	-0.031	25.549	-0.233	-0.233	0.000	0.000	0.000	0.000
65	A	59	PRO	0	0.009	-0.006	28.883	-0.108	-0.108	0.000	0.000	0.000	0.000
66	A	60	ASP	-1	-0.805	-0.922	29.682	9.493	9.493	0.000	0.000	0.000	0.000
67	A	61	ARG	1	0.716	0.831	30.146	-9.602	-9.602	0.000	0.000	0.000	0.000
68	A	62	PHE	0	-0.022	0.010	25.096	0.204	0.204	0.000	0.000	0.000	0.000
69	A	63	THR	0	0.000	-0.020	25.906	-0.204	-0.204	0.000	0.000	0.000	0.000
70	A	64	GLY	0	0.021	0.005	21.741	0.138	0.138	0.000	0.000	0.000	0.000
71	A	65	SER	0	-0.033	0.004	22.149	-0.196	-0.196	0.000	0.000	0.000	0.000
72	A	66	GLY	0	0.067	0.012	19.371	0.509	0.509	0.000	0.000	0.000	0.000
73	A	67	SER	0	-0.038	-0.013	17.519	-0.282	-0.282	0.000	0.000	0.000	0.000
74	A	68	GLY	0	-0.006	0.012	16.336	-0.193	-0.193	0.000	0.000	0.000	0.000
75	A	69	THR	0	-0.024	-0.018	11.412	0.635	0.635	0.000	0.000	0.000	0.000
76	A	70	ASP	-1	-0.891	-0.939	13.825	17.588	17.588	0.000	0.000	0.000	0.000
77	A	71	PHE	0	0.012	-0.006	13.458	-0.746	-0.746	0.000	0.000	0.000	0.000
78	A	72	THR	0	-0.077	-0.036	17.911	-0.194	-0.194	0.000	0.000	0.000	0.000
79	A	73	LEU	0	0.017	0.021	20.396	-0.263	-0.263	0.000	0.000	0.000	0.000
80	A	74	THR	0	-0.009	-0.016	21.984	-0.320	-0.320	0.000	0.000	0.000	0.000
81	A	75	ILE	0	-0.014	0.001	25.714	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	76	SER	0	-0.012	-0.009	28.272	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	77	SER	0	-0.019	-0.005	31.676	-0.188	-0.188	0.000	0.000	0.000	0.000
84	A	78	VAL	0	-0.014	-0.008	29.835	0.024	0.024	0.000	0.000	0.000	0.000
85	A	79	GLN	0	0.010	0.016	31.776	-0.609	-0.609	0.000	0.000	0.000	0.000
86	A	80	ALA	0	0.052	0.028	32.310	0.234	0.234	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.910	-0.965	32.026	9.210	9.210	0.000	0.000	0.000	0.000
88	A	82	ASP	-1	-0.787	-0.856	28.513	10.420	10.420	0.000	0.000	0.000	0.000
89	A	83	LEU	0	0.004	0.031	27.416	0.489	0.489	0.000	0.000	0.000	0.000
90	A	84	ALA	0	-0.056	-0.045	24.143	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	85	VAL	0	-0.025	0.008	18.755	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.003	-0.014	19.508	0.056	0.056	0.000	0.000	0.000	0.000
93	A	87	TYR	0	0.032	0.036	14.243	0.321	0.321	0.000	0.000	0.000	0.000
94	A	89	GLN	0	0.012	-0.010	10.197	-0.538	-0.538	0.000	0.000	0.000	0.000
95	A	90	ASN	0	0.033	0.026	5.176	-5.325	-5.325	0.000	0.000	0.000	0.000
96	A	91	ASP	-1	-0.900	-0.971	8.877	22.698	22.698	0.000	0.000	0.000	0.000
97	A	92	HIS	0	-0.031	-0.013	8.722	-0.545	-0.545	0.000	0.000	0.000	0.000
98	A	93	SER	0	0.005	0.007	5.108	-0.647	-0.647	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.079	-0.010	5.708	1.065	1.065	0.000	0.000	0.000	0.000
100	A	95	PRO	0	0.014	0.011	2.422	-7.220	-4.106	2.331	-2.134	-3.311	0.020
101	A	96	LEU	0	0.045	0.002	4.454	2.121	2.240	-0.001	-0.012	-0.107	0.000
102	A	97	THR	0	-0.027	-0.023	3.256	-0.080	0.300	0.019	-0.065	-0.334	0.000
103	A	98	PHE	0	0.011	-0.002	6.646	-3.044	-3.044	0.000	0.000	0.000	0.000
104	A	99	GLY	0	0.023	0.013	8.879	1.457	1.457	0.000	0.000	0.000	0.000
105	A	100	ALA	0	-0.032	-0.025	11.057	-0.260	-0.260	0.000	0.000	0.000	0.000
106	A	101	GLY	0	0.002	-0.011	13.265	-0.930	-0.930	0.000	0.000	0.000	0.000
107	A	102	THR	0	-0.075	-0.048	16.201	0.041	0.041	0.000	0.000	0.000	0.000
108	A	103	LYS	1	0.854	0.939	19.511	-11.843	-11.843	0.000	0.000	0.000	0.000
109	A	104	LEU	0	-0.022	-0.018	22.542	-0.184	-0.184	0.000	0.000	0.000	0.000
110	A	105	GLU	-1	-0.845	-0.933	25.688	10.638	10.638	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.028	-0.010	28.997	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	107	LYS	1	0.922	0.980	32.331	-9.117	-9.117	0.000	0.000	0.000	0.000
113	A	108	ARG	1	0.867	0.922	35.023	-7.706	-7.706	0.000	0.000	0.000	0.000
114	A	109	THR	0	-0.016	-0.006	38.706	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	110	VAL	0	-0.012	-0.006	41.625	0.115	0.115	0.000	0.000	0.000	0.000
116	A	111	ALA	0	-0.024	-0.011	42.998	-0.122	-0.122	0.000	0.000	0.000	0.000
117	A	112	ALA	0	-0.001	0.004	44.103	0.130	0.130	0.000	0.000	0.000	0.000
118	A	113	PRO	0	0.024	0.014	43.958	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	114	SER	0	-0.013	0.010	45.982	-0.209	-0.209	0.000	0.000	0.000	0.000
120	A	115	VAL	0	-0.019	-0.007	47.264	0.089	0.089	0.000	0.000	0.000	0.000
121	A	116	PHE	0	-0.011	-0.010	47.495	-0.197	-0.197	0.000	0.000	0.000	0.000
122	A	117	ILE	0	-0.018	0.010	48.564	0.128	0.128	0.000	0.000	0.000	0.000
123	A	118	PHE	0	-0.020	-0.012	47.308	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	119	PRO	0	-0.017	-0.011	50.754	0.073	0.073	0.000	0.000	0.000	0.000
125	A	120	PRO	0	-0.011	-0.001	50.912	0.039	0.039	0.000	0.000	0.000	0.000
126	A	121	SER	0	0.033	0.027	50.916	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	122	ASP	-1	-0.860	-0.941	52.710	5.592	5.592	0.000	0.000	0.000	0.000
128	A	123	GLU	-1	-0.973	-1.007	51.897	5.934	5.934	0.000	0.000	0.000	0.000
129	A	124	GLN	0	0.015	-0.002	46.652	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	125	LEU	0	0.079	0.050	51.092	0.003	0.003	0.000	0.000	0.000	0.000
131	A	126	LYS	1	0.838	0.924	54.006	-5.727	-5.727	0.000	0.000	0.000	0.000
132	A	127	SER	0	-0.006	-0.008	50.213	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	128	GLY	0	-0.012	0.009	50.753	0.113	0.113	0.000	0.000	0.000	0.000
134	A	129	THR	0	-0.022	-0.012	47.321	-0.070	-0.070	0.000	0.000	0.000	0.000
135	A	130	ALA	0	0.002	0.000	49.878	-0.070	-0.070	0.000	0.000	0.000	0.000
136	A	131	SER	0	0.008	0.018	46.084	0.111	0.111	0.000	0.000	0.000	0.000
137	A	132	VAL	0	-0.012	0.001	47.958	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	133	VAL	0	0.035	0.024	44.591	0.147	0.147	0.000	0.000	0.000	0.000
139	A	134	CYS	0	-0.062	0.001	45.906	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	135	LEU	0	0.002	-0.015	42.662	0.162	0.162	0.000	0.000	0.000	0.000
141	A	136	LEU	0	-0.049	-0.018	42.608	-0.186	-0.186	0.000	0.000	0.000	0.000
142	A	137	ASN	0	0.022	-0.022	42.372	0.297	0.297	0.000	0.000	0.000	0.000
143	A	138	ASN	0	0.040	-0.006	40.974	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	139	PHE	0	-0.062	-0.009	39.301	-0.143	-0.143	0.000	0.000	0.000	0.000
145	A	140	TYR	0	0.097	0.029	35.650	0.330	0.330	0.000	0.000	0.000	0.000
146	A	141	PRO	0	0.004	-0.013	37.874	-0.236	-0.236	0.000	0.000	0.000	0.000
147	A	142	ARG	1	1.045	1.036	32.011	-9.400	-9.400	0.000	0.000	0.000	0.000
148	A	143	GLU	-1	-0.934	-0.976	35.598	8.582	8.582	0.000	0.000	0.000	0.000
149	A	144	ALA	0	-0.002	-0.013	38.570	-0.219	-0.219	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.928	0.989	41.393	-6.840	-6.840	0.000	0.000	0.000	0.000
151	A	146	VAL	0	0.051	0.017	43.043	-0.150	-0.150	0.000	0.000	0.000	0.000
152	A	147	GLN	0	0.006	0.004	45.074	0.089	0.089	0.000	0.000	0.000	0.000
153	A	148	TRP	0	0.026	0.018	45.320	-0.233	-0.233	0.000	0.000	0.000	0.000
154	A	149	LYS	1	0.863	0.921	49.815	-5.780	-5.780	0.000	0.000	0.000	0.000
155	A	150	VAL	0	0.007	0.003	53.079	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	151	ASP	-1	-0.806	-0.888	55.627	5.283	5.283	0.000	0.000	0.000	0.000
157	A	152	ASN	0	-0.063	-0.049	57.411	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	153	ALA	0	0.028	0.023	56.008	0.002	0.002	0.000	0.000	0.000	0.000
159	A	154	LEU	0	0.001	0.016	51.271	0.074	0.074	0.000	0.000	0.000	0.000
160	A	155	GLN	0	-0.052	-0.020	48.897	0.013	0.013	0.000	0.000	0.000	0.000
161	A	156	SER	0	-0.021	-0.031	46.345	0.043	0.043	0.000	0.000	0.000	0.000
162	A	157	GLY	0	-0.006	0.007	43.052	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	158	ASN	0	0.048	0.015	44.048	0.120	0.120	0.000	0.000	0.000	0.000
164	A	159	SER	0	0.022	-0.003	43.673	-0.137	-0.137	0.000	0.000	0.000	0.000
165	A	160	GLN	0	-0.056	0.000	37.440	0.036	0.036	0.000	0.000	0.000	0.000
166	A	161	GLU	-1	-0.854	-0.951	38.388	7.696	7.696	0.000	0.000	0.000	0.000
167	A	162	SER	0	-0.037	0.002	35.080	0.356	0.356	0.000	0.000	0.000	0.000
168	A	163	VAL	0	-0.012	-0.022	33.700	-0.257	-0.257	0.000	0.000	0.000	0.000
169	A	164	THR	0	0.001	0.015	33.163	0.152	0.152	0.000	0.000	0.000	0.000
170	A	165	GLU	-1	-0.899	-0.956	27.964	10.716	10.716	0.000	0.000	0.000	0.000
171	A	166	GLN	0	-0.049	-0.058	31.200	0.027	0.027	0.000	0.000	0.000	0.000
172	A	167	ASP	-1	-0.831	-0.906	32.706	8.555	8.555	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.104	-0.050	32.827	0.067	0.067	0.000	0.000	0.000	0.000
174	A	169	LYS	1	0.934	0.945	34.087	-8.103	-8.103	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.778	-0.846	37.607	7.774	7.774	0.000	0.000	0.000	0.000
176	A	171	SER	0	-0.029	-0.013	35.053	-0.134	-0.134	0.000	0.000	0.000	0.000
177	A	172	THR	0	-0.083	-0.068	36.231	0.019	0.019	0.000	0.000	0.000	0.000
178	A	173	TYR	0	0.008	-0.004	32.067	0.188	0.188	0.000	0.000	0.000	0.000
179	A	174	SER	0	0.069	0.052	37.415	-0.364	-0.364	0.000	0.000	0.000	0.000
180	A	175	LEU	0	-0.039	0.008	37.917	0.209	0.209	0.000	0.000	0.000	0.000
181	A	176	SER	0	0.001	-0.033	39.253	-0.181	-0.181	0.000	0.000	0.000	0.000
182	A	177	SER	0	0.015	0.036	40.382	0.166	0.166	0.000	0.000	0.000	0.000
183	A	178	THR	0	0.011	-0.002	41.659	-0.246	-0.246	0.000	0.000	0.000	0.000
184	A	179	LEU	0	-0.039	-0.025	43.766	0.101	0.101	0.000	0.000	0.000	0.000
185	A	180	THR	0	-0.006	0.002	44.215	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	181	LEU	0	-0.026	-0.018	46.798	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	182	SER	0	0.058	0.051	49.852	0.029	0.029	0.000	0.000	0.000	0.000
188	A	183	LYS	1	0.965	0.974	52.077	-5.609	-5.609	0.000	0.000	0.000	0.000
189	A	184	ALA	0	-0.018	-0.018	54.897	-0.096	-0.096	0.000	0.000	0.000	0.000
190	A	185	ASP	-1	-0.852	-0.965	53.773	5.760	5.760	0.000	0.000	0.000	0.000
191	A	186	TYR	0	0.007	0.025	54.183	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	187	GLU	-1	-0.823	-0.939	55.826	5.418	5.418	0.000	0.000	0.000	0.000
193	A	188	LYS	1	0.839	0.959	57.706	-5.628	-5.628	0.000	0.000	0.000	0.000
194	A	189	HIS	1	0.870	0.928	57.142	-5.612	-5.612	0.000	0.000	0.000	0.000
195	A	190	LYS	1	0.918	0.966	60.055	-5.040	-5.040	0.000	0.000	0.000	0.000
196	A	191	VAL	0	0.009	0.002	58.383	0.019	0.019	0.000	0.000	0.000	0.000
197	A	192	TYR	0	-0.022	-0.025	53.853	0.086	0.086	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.027	-0.013	53.565	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	195	GLU	-1	-0.868	-0.949	50.186	5.863	5.863	0.000	0.000	0.000	0.000
200	A	196	VAL	0	-0.008	0.003	45.800	0.151	0.151	0.000	0.000	0.000	0.000
201	A	197	THR	0	-0.039	-0.021	46.544	-0.166	-0.166	0.000	0.000	0.000	0.000
202	A	198	HIS	0	0.059	0.011	41.449	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	199	GLN	0	0.050	0.021	42.710	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	200	GLY	0	-0.009	-0.018	45.747	-0.088	-0.088	0.000	0.000	0.000	0.000
205	A	201	LEU	0	-0.092	-0.040	47.450	-0.124	-0.124	0.000	0.000	0.000	0.000
206	A	202	SER	0	0.005	0.003	50.169	0.039	0.039	0.000	0.000	0.000	0.000
207	A	203	SER	0	0.024	0.006	53.111	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	204	PRO	0	-0.027	-0.003	51.253	0.043	0.043	0.000	0.000	0.000	0.000
209	A	205	VAL	0	0.032	0.030	50.998	-0.134	-0.134	0.000	0.000	0.000	0.000
210	A	206	THR	0	-0.018	-0.019	51.832	0.082	0.082	0.000	0.000	0.000	0.000
211	A	207	LYS	1	0.903	0.963	52.076	-6.048	-6.048	0.000	0.000	0.000	0.000
212	A	208	SER	0	-0.023	-0.030	53.482	0.086	0.086	0.000	0.000	0.000	0.000
213	A	209	PHE	0	0.039	0.028	53.369	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	210	ASN	0	-0.010	-0.023	58.197	0.028	0.028	0.000	0.000	0.000	0.000
215	A	211	ARG	1	0.867	0.957	58.292	-5.309	-5.309	0.000	0.000	0.000	0.000
216	A	212	GLY	0	-0.050	-0.014	59.673	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	213	GLU	-1	-0.916	-0.953	60.032	5.075	5.075	0.000	0.000	0.000	0.000

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