FMO DATABASE

FMODB ID: MVZVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2203002.252093
FMO2-HF: Nuclear repulsion	2119471.055911
FMO2-HF: Total energy	-83531.196183
FMO2-MP2: Total energy	-83775.583771

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.
7.502	14.272	2.94	-3.795	-5.917	0.034

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 : -0.917 / q_NPA : -0.966

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	-0.923	-0.943	3.776	34.321	36.774	-0.018	-1.107	-1.329	0.007
4	A	4	LEU	0	-0.006	-0.032	5.641	-3.325	-3.325	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.009	0.005	9.102	-0.591	-0.591	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.005	-0.023	12.210	0.143	0.143	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.002	0.017	15.293	-0.458	-0.458	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.058	0.006	18.760	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.049	0.050	19.099	0.317	0.317	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.005	-0.014	20.107	0.225	0.225	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.062	-0.017	23.303	-0.224	-0.224	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.038	0.024	26.512	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.017	-0.010	29.513	-0.132	-0.132	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.012	-0.026	32.209	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.023	-0.016	34.754	0.148	0.148	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.028	0.011	35.290	-0.219	-0.219	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.812	-0.871	33.520	8.745	8.745	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.978	1.003	29.548	-9.735	-9.735	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.034	-0.015	26.035	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.021	-0.031	23.865	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.040	-0.004	20.194	0.148	0.148	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.001	-0.005	18.178	0.339	0.339	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.042	-0.010	13.094	0.396	0.396	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.806	0.907	13.665	-15.949	-15.949	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.014	-0.008	9.212	1.815	1.815	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.051	0.030	5.816	-1.044	-1.044	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.004	0.006	3.550	-5.599	-4.847	0.029	-0.367	-0.415	0.003
28	A	28	SER	0	0.007	0.019	8.643	-1.754	-1.754	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.052	0.020	7.998	1.495	1.495	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.065	-0.009	11.230	-1.375	-1.375	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.039	0.030	13.854	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.057	-0.006	15.350	-0.528	-0.528	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.015	0.018	18.159	-0.764	-0.764	0.000	0.000	0.000	0.000
34	A	30	ASN	0	-0.063	-0.022	18.601	0.019	0.019	0.000	0.000	0.000	0.000
35	A	30	GLN	0	-0.002	0.004	19.375	-0.671	-0.671	0.000	0.000	0.000	0.000
36	A	30	LYS	1	0.983	0.983	18.297	-13.796	-13.796	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.012	-0.005	14.459	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	32	TYR	0	-0.027	-0.031	12.826	-0.871	-0.871	0.000	0.000	0.000	0.000
39	A	33	LEU	0	0.007	0.017	11.897	1.657	1.657	0.000	0.000	0.000	0.000
40	A	34	ALA	0	0.017	0.011	13.713	-1.465	-1.465	0.000	0.000	0.000	0.000
41	A	35	TRP	0	0.034	0.009	15.162	0.870	0.870	0.000	0.000	0.000	0.000
42	A	36	TYR	0	0.006	-0.026	14.908	-1.361	-1.361	0.000	0.000	0.000	0.000
43	A	37	GLN	0	-0.006	-0.008	18.887	-0.125	-0.125	0.000	0.000	0.000	0.000
44	A	38	GLN	0	0.001	-0.012	19.582	0.555	0.555	0.000	0.000	0.000	0.000
45	A	39	LYS	1	0.841	0.927	22.179	-10.839	-10.839	0.000	0.000	0.000	0.000
46	A	40	PRO	0	0.058	0.000	25.019	0.317	0.317	0.000	0.000	0.000	0.000
47	A	41	GLY	0	0.000	0.010	25.743	-0.402	-0.402	0.000	0.000	0.000	0.000
48	A	42	LEU	0	-0.034	0.008	25.436	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	43	PRO	0	0.033	0.003	21.772	0.402	0.402	0.000	0.000	0.000	0.000
50	A	44	PRO	0	0.002	0.001	17.860	-0.483	-0.483	0.000	0.000	0.000	0.000
51	A	45	LYS	1	0.898	0.956	20.700	-11.726	-11.726	0.000	0.000	0.000	0.000
52	A	46	LEU	0	0.025	0.032	18.349	0.424	0.424	0.000	0.000	0.000	0.000
53	A	47	LEU	0	-0.065	-0.032	20.969	-0.729	-0.729	0.000	0.000	0.000	0.000
54	A	48	ILE	0	-0.016	-0.016	19.764	-0.612	-0.612	0.000	0.000	0.000	0.000
55	A	49	TYR	0	0.081	0.040	17.865	0.916	0.916	0.000	0.000	0.000	0.000
56	A	50	GLY	0	0.000	-0.001	16.979	-0.683	-0.683	0.000	0.000	0.000	0.000
57	A	51	ALA	0	-0.023	-0.009	16.647	-0.543	-0.543	0.000	0.000	0.000	0.000
58	A	52	SER	0	-0.048	-0.027	18.101	-0.330	-0.330	0.000	0.000	0.000	0.000
59	A	53	THR	0	-0.061	-0.029	21.784	-0.614	-0.614	0.000	0.000	0.000	0.000
60	A	54	ARG	1	0.871	0.960	22.726	-10.054	-10.054	0.000	0.000	0.000	0.000
61	A	55	GLU	-1	-0.821	-0.877	23.523	12.263	12.263	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.007	-0.042	25.379	-0.552	-0.552	0.000	0.000	0.000	0.000
63	A	57	GLY	0	-0.044	-0.016	28.544	0.170	0.170	0.000	0.000	0.000	0.000
64	A	58	VAL	0	-0.073	-0.028	25.557	-0.235	-0.235	0.000	0.000	0.000	0.000
65	A	59	PRO	0	0.012	-0.003	28.948	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	60	ASP	-1	-0.854	-0.944	29.778	9.455	9.455	0.000	0.000	0.000	0.000
67	A	61	ARG	1	0.729	0.842	30.372	-9.534	-9.534	0.000	0.000	0.000	0.000
68	A	62	PHE	0	-0.021	0.002	25.304	0.210	0.210	0.000	0.000	0.000	0.000
69	A	63	THR	0	-0.028	-0.020	25.929	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	64	GLY	0	0.040	0.012	21.734	0.143	0.143	0.000	0.000	0.000	0.000
71	A	65	SER	0	-0.024	0.000	22.186	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	66	GLY	0	0.059	0.012	19.383	0.496	0.496	0.000	0.000	0.000	0.000
73	A	67	SER	0	-0.027	-0.018	17.525	-0.327	-0.327	0.000	0.000	0.000	0.000
74	A	68	GLY	0	-0.014	0.011	16.342	-0.197	-0.197	0.000	0.000	0.000	0.000
75	A	69	THR	0	0.000	-0.018	11.794	0.678	0.678	0.000	0.000	0.000	0.000
76	A	70	ASP	-1	-0.847	-0.898	13.825	17.463	17.463	0.000	0.000	0.000	0.000
77	A	71	PHE	0	0.007	-0.001	13.453	-0.774	-0.774	0.000	0.000	0.000	0.000
78	A	72	THR	0	-0.012	-0.017	17.923	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	73	LEU	0	-0.031	0.009	20.426	-0.282	-0.282	0.000	0.000	0.000	0.000
80	A	74	THR	0	-0.037	-0.034	22.035	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	75	ILE	0	-0.008	0.005	25.756	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	76	SER	0	-0.018	-0.022	28.328	-0.193	-0.193	0.000	0.000	0.000	0.000
83	A	77	SER	0	-0.014	-0.014	31.730	-0.210	-0.210	0.000	0.000	0.000	0.000
84	A	78	VAL	0	0.008	-0.002	29.654	0.024	0.024	0.000	0.000	0.000	0.000
85	A	79	GLN	0	-0.008	0.008	31.840	-0.579	-0.579	0.000	0.000	0.000	0.000
86	A	80	ALA	0	0.058	0.035	32.375	0.231	0.231	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.803	-0.903	31.897	9.387	9.387	0.000	0.000	0.000	0.000
88	A	82	ASP	-1	-0.794	-0.873	28.475	10.552	10.552	0.000	0.000	0.000	0.000
89	A	83	LEU	0	-0.006	0.036	27.485	0.482	0.482	0.000	0.000	0.000	0.000
90	A	84	ALA	0	-0.061	-0.040	24.277	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	85	VAL	0	0.005	0.009	18.881	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.003	-0.021	19.576	0.066	0.066	0.000	0.000	0.000	0.000
93	A	87	TYR	0	0.039	0.046	14.307	0.295	0.295	0.000	0.000	0.000	0.000
94	A	89	GLN	0	-0.007	-0.031	10.329	-0.457	-0.457	0.000	0.000	0.000	0.000
95	A	90	ASN	0	0.054	0.024	5.221	-5.557	-5.557	0.000	0.000	0.000	0.000
96	A	91	ASP	-1	-0.898	-0.950	8.887	23.189	23.189	0.000	0.000	0.000	0.000
97	A	92	HIS	0	-0.028	-0.004	9.080	-0.347	-0.347	0.000	0.000	0.000	0.000
98	A	93	SER	0	-0.015	-0.004	5.385	-1.150	-1.150	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.068	-0.013	5.710	1.293	1.293	0.000	0.000	0.000	0.000
100	A	95	PRO	0	0.021	0.015	2.471	-7.528	-4.465	2.922	-2.261	-3.725	0.024
101	A	96	LEU	0	0.022	-0.003	4.460	2.153	2.281	-0.001	-0.011	-0.115	0.000
102	A	97	THR	0	0.002	-0.011	3.470	0.623	0.997	0.008	-0.049	-0.333	0.000
103	A	98	PHE	0	-0.010	-0.010	6.777	-3.205	-3.205	0.000	0.000	0.000	0.000
104	A	99	GLY	0	0.022	0.016	8.939	1.518	1.518	0.000	0.000	0.000	0.000
105	A	100	ALA	0	-0.039	-0.027	11.099	-0.261	-0.261	0.000	0.000	0.000	0.000
106	A	101	GLY	0	-0.008	-0.005	13.283	-0.937	-0.937	0.000	0.000	0.000	0.000
107	A	102	THR	0	-0.060	-0.032	16.239	0.021	0.021	0.000	0.000	0.000	0.000
108	A	103	LYS	1	0.750	0.859	19.536	-11.636	-11.636	0.000	0.000	0.000	0.000
109	A	104	LEU	0	-0.020	-0.012	22.574	-0.204	-0.204	0.000	0.000	0.000	0.000
110	A	105	GLU	-1	-0.778	-0.885	25.725	10.826	10.826	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.029	-0.016	29.029	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	107	LYS	1	0.830	0.936	32.369	-8.966	-8.966	0.000	0.000	0.000	0.000
113	A	108	ARG	1	0.859	0.916	35.047	-7.722	-7.722	0.000	0.000	0.000	0.000
114	A	109	THR	0	-0.007	0.002	38.735	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	110	VAL	0	-0.010	-0.003	41.653	0.112	0.112	0.000	0.000	0.000	0.000
116	A	111	ALA	0	-0.013	-0.008	42.998	-0.122	-0.122	0.000	0.000	0.000	0.000
117	A	112	ALA	0	0.020	0.011	44.135	0.137	0.137	0.000	0.000	0.000	0.000
118	A	113	PRO	0	-0.007	0.003	44.076	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	114	SER	0	-0.002	0.022	46.018	-0.221	-0.221	0.000	0.000	0.000	0.000
120	A	115	VAL	0	-0.019	-0.010	47.312	0.094	0.094	0.000	0.000	0.000	0.000
121	A	116	PHE	0	-0.002	0.001	47.605	-0.203	-0.203	0.000	0.000	0.000	0.000
122	A	117	ILE	0	-0.018	0.007	48.611	0.130	0.130	0.000	0.000	0.000	0.000
123	A	118	PHE	0	-0.014	-0.009	47.357	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	119	PRO	0	0.010	0.005	50.716	0.075	0.075	0.000	0.000	0.000	0.000
125	A	120	PRO	0	-0.019	-0.006	50.817	0.046	0.046	0.000	0.000	0.000	0.000
126	A	121	SER	0	0.018	0.020	50.613	-0.087	-0.087	0.000	0.000	0.000	0.000
127	A	122	ASP	-1	-0.832	-0.932	52.610	5.589	5.589	0.000	0.000	0.000	0.000
128	A	123	GLU	-1	-0.891	-0.950	51.808	5.825	5.825	0.000	0.000	0.000	0.000
129	A	124	GLN	0	0.025	0.004	46.880	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	125	LEU	0	0.053	0.036	51.010	0.009	0.009	0.000	0.000	0.000	0.000
131	A	126	LYS	1	0.742	0.864	53.929	-5.754	-5.754	0.000	0.000	0.000	0.000
132	A	127	SER	0	-0.003	-0.005	50.217	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	128	GLY	0	-0.017	0.004	50.694	0.117	0.117	0.000	0.000	0.000	0.000
134	A	129	THR	0	-0.033	-0.018	47.194	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	130	ALA	0	-0.001	-0.006	49.811	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	131	SER	0	0.012	0.027	45.701	0.107	0.107	0.000	0.000	0.000	0.000
137	A	132	VAL	0	-0.035	-0.012	47.873	-0.100	-0.100	0.000	0.000	0.000	0.000
138	A	133	VAL	0	0.023	0.019	44.315	0.149	0.149	0.000	0.000	0.000	0.000
139	A	134	CYS	0	-0.045	0.005	45.936	-0.117	-0.117	0.000	0.000	0.000	0.000
140	A	135	LEU	0	-0.009	-0.017	42.570	0.166	0.166	0.000	0.000	0.000	0.000
141	A	136	LEU	0	-0.034	-0.014	42.638	-0.188	-0.188	0.000	0.000	0.000	0.000
142	A	137	ASN	0	-0.011	-0.033	42.418	0.244	0.244	0.000	0.000	0.000	0.000
143	A	138	ASN	0	0.011	-0.016	41.024	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	139	PHE	0	-0.030	-0.013	39.618	-0.145	-0.145	0.000	0.000	0.000	0.000
145	A	140	TYR	0	0.103	0.035	35.233	0.213	0.213	0.000	0.000	0.000	0.000
146	A	141	PRO	0	-0.015	-0.021	37.800	-0.238	-0.238	0.000	0.000	0.000	0.000
147	A	142	ARG	1	1.024	1.024	32.370	-9.424	-9.424	0.000	0.000	0.000	0.000
148	A	143	GLU	-1	-0.931	-0.974	35.532	8.586	8.586	0.000	0.000	0.000	0.000
149	A	144	ALA	0	0.012	-0.004	38.572	-0.217	-0.217	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.925	0.979	41.400	-6.807	-6.807	0.000	0.000	0.000	0.000
151	A	146	VAL	0	0.049	0.015	43.024	-0.149	-0.149	0.000	0.000	0.000	0.000
152	A	147	GLN	0	-0.015	-0.003	45.083	0.113	0.113	0.000	0.000	0.000	0.000
153	A	148	TRP	0	0.034	0.020	45.578	-0.233	-0.233	0.000	0.000	0.000	0.000
154	A	149	LYS	1	0.797	0.875	49.827	-5.829	-5.829	0.000	0.000	0.000	0.000
155	A	150	VAL	0	0.008	0.005	53.022	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	151	ASP	-1	-0.786	-0.882	55.640	5.284	5.284	0.000	0.000	0.000	0.000
157	A	152	ASN	0	-0.063	-0.044	57.354	0.002	0.002	0.000	0.000	0.000	0.000
158	A	153	ALA	0	0.020	0.017	56.069	0.000	0.000	0.000	0.000	0.000	0.000
159	A	154	LEU	0	-0.003	0.004	51.250	0.084	0.084	0.000	0.000	0.000	0.000
160	A	155	GLN	0	-0.012	0.005	49.097	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	156	SER	0	-0.007	-0.025	46.333	0.066	0.066	0.000	0.000	0.000	0.000
162	A	157	GLY	0	-0.019	0.001	42.995	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	158	ASN	0	0.016	0.000	43.991	0.095	0.095	0.000	0.000	0.000	0.000
164	A	159	SER	0	0.037	0.012	43.832	-0.140	-0.140	0.000	0.000	0.000	0.000
165	A	160	GLN	0	-0.058	-0.006	37.177	0.096	0.096	0.000	0.000	0.000	0.000
166	A	161	GLU	-1	-0.816	-0.919	38.276	7.635	7.635	0.000	0.000	0.000	0.000
167	A	162	SER	0	-0.042	-0.003	35.052	0.345	0.345	0.000	0.000	0.000	0.000
168	A	163	VAL	0	-0.019	-0.030	33.795	-0.236	-0.236	0.000	0.000	0.000	0.000
169	A	164	THR	0	0.009	0.023	33.251	0.157	0.157	0.000	0.000	0.000	0.000
170	A	165	GLU	-1	-0.842	-0.910	27.652	10.820	10.820	0.000	0.000	0.000	0.000
171	A	166	GLN	0	-0.040	-0.061	31.254	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	167	ASP	-1	-0.777	-0.883	32.771	8.617	8.617	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.104	-0.052	32.833	0.065	0.065	0.000	0.000	0.000	0.000
174	A	169	LYS	1	0.931	0.950	34.164	-8.158	-8.158	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.779	-0.859	37.683	7.709	7.709	0.000	0.000	0.000	0.000
176	A	171	SER	0	-0.017	-0.009	34.860	-0.126	-0.126	0.000	0.000	0.000	0.000
177	A	172	THR	0	-0.109	-0.063	36.285	0.034	0.034	0.000	0.000	0.000	0.000
178	A	173	TYR	0	0.002	-0.007	32.296	0.197	0.197	0.000	0.000	0.000	0.000
179	A	174	SER	0	0.069	0.051	37.461	-0.362	-0.362	0.000	0.000	0.000	0.000
180	A	175	LEU	0	-0.057	0.000	37.963	0.214	0.214	0.000	0.000	0.000	0.000
181	A	176	SER	0	0.013	0.000	39.295	-0.184	-0.184	0.000	0.000	0.000	0.000
182	A	177	SER	0	0.002	-0.006	40.419	0.142	0.142	0.000	0.000	0.000	0.000
183	A	178	THR	0	-0.005	-0.011	41.626	-0.234	-0.234	0.000	0.000	0.000	0.000
184	A	179	LEU	0	-0.028	-0.017	43.679	0.095	0.095	0.000	0.000	0.000	0.000
185	A	180	THR	0	-0.007	0.000	44.299	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	181	LEU	0	-0.021	-0.014	46.723	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	182	SER	0	0.069	0.049	49.786	0.029	0.029	0.000	0.000	0.000	0.000
188	A	183	LYS	1	0.958	0.972	52.018	-5.561	-5.561	0.000	0.000	0.000	0.000
189	A	184	ALA	0	-0.019	-0.014	54.832	-0.095	-0.095	0.000	0.000	0.000	0.000
190	A	185	ASP	-1	-0.803	-0.923	53.847	5.679	5.679	0.000	0.000	0.000	0.000
191	A	186	TYR	0	0.006	0.027	54.023	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	187	GLU	-1	-0.826	-0.952	55.752	5.410	5.410	0.000	0.000	0.000	0.000
193	A	188	LYS	1	0.769	0.903	57.212	-5.702	-5.702	0.000	0.000	0.000	0.000
194	A	189	HIS	1	0.862	0.928	56.590	-5.631	-5.631	0.000	0.000	0.000	0.000
195	A	190	LYS	1	0.887	0.933	59.980	-5.035	-5.035	0.000	0.000	0.000	0.000
196	A	191	VAL	0	0.007	0.002	58.448	0.020	0.020	0.000	0.000	0.000	0.000
197	A	192	TYR	0	0.005	0.008	53.451	0.093	0.093	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.034	-0.004	53.678	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	195	GLU	-1	-0.789	-0.881	50.206	5.802	5.802	0.000	0.000	0.000	0.000
200	A	196	VAL	0	0.024	0.014	45.908	0.153	0.153	0.000	0.000	0.000	0.000
201	A	197	THR	0	-0.057	-0.032	46.552	-0.165	-0.165	0.000	0.000	0.000	0.000
202	A	198	HIS	0	0.057	0.016	41.715	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	199	GLN	0	0.052	0.022	42.549	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	200	GLY	0	-0.002	-0.013	45.752	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	201	LEU	0	-0.081	-0.033	47.467	-0.124	-0.124	0.000	0.000	0.000	0.000
206	A	202	SER	0	0.001	0.001	50.184	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	203	SER	0	0.021	0.004	53.119	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	204	PRO	0	-0.046	-0.018	51.270	0.042	0.042	0.000	0.000	0.000	0.000
209	A	205	VAL	0	0.034	0.034	50.998	-0.127	-0.127	0.000	0.000	0.000	0.000
210	A	206	THR	0	-0.021	-0.033	51.850	0.100	0.100	0.000	0.000	0.000	0.000
211	A	207	LYS	1	0.869	0.938	52.151	-6.098	-6.098	0.000	0.000	0.000	0.000
212	A	208	SER	0	-0.028	-0.025	53.514	0.086	0.086	0.000	0.000	0.000	0.000
213	A	209	PHE	0	0.040	0.025	53.359	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	210	ASN	0	-0.063	-0.045	58.237	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	211	ARG	1	0.870	0.953	58.447	-5.291	-5.291	0.000	0.000	0.000	0.000
216	A	212	GLY	0	-0.042	-0.009	59.571	-0.086	-0.086	0.000	0.000	0.000	0.000
217	A	213	GLU	-1	-0.832	-0.904	59.850	5.126	5.126	0.000	0.000	0.000	0.000

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