FMO DATABASE

FMODB ID: 5JYYZ

Calculation Name: 1CQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CQ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q85307

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	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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2562743.722729
FMO2-HF: Nuclear repulsion	2474920.797412
FMO2-HF: Total energy	-87822.925318
FMO2-MP2: Total energy	-88070.515453

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:SER)

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

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.
-6.396	-3.115	-0.023	-1.568	-1.69	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.031

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	SER	0	0.000	0.019	3.855	-1.852	0.965	-0.032	-1.467	-1.318	-0.003
4	A	4	SER	0	0.038	-0.005	6.052	-0.642	-0.642	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.002	-0.020	8.758	0.101	0.101	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.127	-0.070	3.631	0.267	0.478	0.007	-0.044	-0.174	0.000
7	A	7	SER	0	-0.036	-0.030	3.724	-0.263	-0.010	0.002	-0.057	-0.198	0.000
8	A	8	CYS	0	-0.029	-0.044	5.791	0.396	0.396	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.022	-0.009	6.392	-1.180	-1.180	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.939	-0.979	6.306	-2.514	-2.514	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.913	-0.941	9.368	-0.584	-0.584	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.920	-0.968	12.175	-0.447	-0.447	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.081	-0.072	15.581	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.807	0.920	13.930	0.712	0.712	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.016	-0.031	15.298	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.009	0.010	10.015	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.030	0.013	15.029	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.004	-0.009	18.795	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.052	0.025	20.192	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.791	-0.834	22.848	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.070	0.040	24.868	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.054	-0.015	28.366	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.071	0.024	30.447	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.798	0.904	33.660	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.060	0.034	36.584	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.074	-0.035	39.891	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.876	0.949	41.550	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.000	-0.003	45.276	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.850	-0.909	49.066	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.076	-0.037	51.332	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.013	-0.015	46.160	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.030	-0.019	48.268	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.024	-0.020	46.124	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.005	0.004	42.005	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.897	-0.960	40.505	0.040	0.040	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.808	0.897	38.120	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.018	0.029	32.617	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.025	0.030	25.954	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.058	-0.028	33.050	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.000	-0.006	33.545	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.001	0.003	28.484	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.073	-0.036	31.096	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.757	-0.839	25.262	0.048	0.048	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.003	0.003	29.698	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.030	-0.001	27.941	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.798	-0.860	30.623	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.064	-0.079	31.783	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.906	-0.945	29.363	0.040	0.040	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.941	-0.964	30.841	0.037	0.037	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.960	-0.986	33.945	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.109	-0.061	34.822	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.911	-0.942	35.954	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.913	-0.942	35.586	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.024	0.023	34.129	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.063	-0.031	36.391	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.877	0.920	38.614	0.031	0.031	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.010	-0.001	36.720	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.827	-0.908	31.089	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.019	-0.002	29.088	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.016	-0.012	30.048	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.038	-0.021	26.758	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.067	-0.061	29.749	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.079	-0.077	25.473	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.012	-0.014	31.460	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.037	-0.026	31.094	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.006	0.009	33.846	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.036	0.006	35.833	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.009	0.000	37.292	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.035	0.009	39.924	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.039	-0.021	39.180	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.039	0.014	38.515	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.065	-0.034	34.448	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.776	-0.861	35.230	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.026	-0.030	31.857	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.049	0.018	32.856	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.034	-0.004	28.093	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.073	0.031	30.108	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.779	0.880	27.467	0.075	0.075	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.140	-0.046	26.155	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.008	-0.004	20.535	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.820	0.898	19.807	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.028	0.034	20.779	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.087	-0.057	18.059	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.103	-0.061	19.862	0.035	0.035	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.081	0.038	21.885	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.056	-0.028	25.704	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.737	-0.890	27.626	0.031	0.031	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.003	-0.010	31.201	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.074	0.043	33.758	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.828	-0.911	37.610	0.034	0.034	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.005	0.024	39.539	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.025	-0.018	42.934	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.024	-0.026	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.006	0.000	36.214	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.057	-0.024	33.847	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.036	0.014	31.162	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.828	0.880	23.906	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.009	0.018	25.736	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.013	-0.020	20.818	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.060	0.040	18.601	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.057	-0.020	14.528	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.050	0.049	12.660	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.010	-0.004	8.464	0.124	0.124	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.005	0.008	8.048	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.037	-0.031	9.014	0.166	0.166	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.013	0.002	10.319	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.891	0.930	11.592	-0.304	-0.304	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.781	-0.845	10.661	0.377	0.377	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.001	-0.007	11.823	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.032	0.002	12.926	-0.141	-0.141	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.018	0.016	12.186	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.031	0.035	14.303	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.011	-0.042	17.508	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.929	0.962	19.689	0.299	0.299	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.839	-0.891	21.703	-0.269	-0.269	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.874	-0.939	21.098	-0.208	-0.208	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.000	-0.001	21.220	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.021	-0.021	23.301	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.044	-0.025	26.609	0.020	0.020	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.003	0.014	22.615	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.059	-0.040	24.485	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.802	0.903	27.882	0.132	0.132	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.859	-0.911	29.836	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.789	-0.887	30.012	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.044	-0.035	30.662	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.010	0.008	32.567	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.008	-0.025	34.403	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.031	-0.027	36.863	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.012	0.017	37.551	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.868	0.912	40.706	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.050	-0.057	42.638	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.045	-0.014	42.139	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.933	-0.966	44.153	0.025	0.025	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.831	-0.908	40.111	0.045	0.045	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.833	-0.895	42.895	0.036	0.036	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.767	0.882	35.699	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.894	-0.943	38.067	0.059	0.059	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.026	-0.033	34.002	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.062	-0.031	32.013	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.001	-0.001	28.956	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.866	0.931	21.859	-0.130	-0.130	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.000	-0.007	26.052	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.029	-0.020	20.282	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.015	0.001	20.310	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.001	0.002	20.995	0.014	0.014	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.022	0.009	16.100	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.048	0.025	17.773	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.040	-0.017	17.305	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.096	-0.053	15.439	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.041	0.037	18.404	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.019	-0.011	21.394	0.028	0.028	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.002	-0.002	24.542	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.825	0.904	24.522	0.130	0.130	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.847	0.907	29.236	0.048	0.048	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.051	-0.022	26.595	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.031	-0.018	29.025	0.010	0.010	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.066	-0.042	31.245	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.855	-0.938	30.961	-0.108	-0.108	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.979	-0.962	33.399	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.021	0.000	29.577	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.089	-0.044	33.346	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.086	0.063	35.425	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.096	-0.044	37.695	0.004	0.004	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.047	0.009	38.877	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.077	-0.036	40.808	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.022	0.005	41.994	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.762	-0.861	44.262	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.020	0.009	46.721	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.904	0.964	48.956	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	171	CYS	0	-0.045	-0.009	45.260	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.043	0.009	42.813	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.782	0.909	45.248	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.008	-0.026	43.553	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.005	0.001	37.766	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.880	-0.932	38.109	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.017	-0.005	32.721	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.001	-0.013	30.547	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.017	0.010	28.675	0.005	0.005	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.749	0.859	23.631	0.119	0.119	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.053	0.011	23.829	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.055	0.020	21.947	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.765	-0.893	15.721	-0.505	-0.505	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.043	-0.001	15.416	0.032	0.032	0.000	0.000	0.000	0.000
184	A	185	CYS	0	-0.094	-0.013	12.037	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.823	0.915	13.951	0.600	0.600	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.800	-0.869	16.402	-0.152	-0.152	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.037	-0.030	18.703	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.011	-0.030	21.174	0.014	0.014	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.880	-0.921	24.328	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.019	-0.019	20.559	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.801	-0.868	21.512	-0.199	-0.199	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.037	0.016	25.239	0.011	0.011	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.750	0.855	27.533	0.051	0.051	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.685	-0.822	30.296	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.043	-0.051	32.965	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.002	0.014	35.592	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.854	0.921	38.786	0.024	0.024	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.007	0.005	41.520	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.029	-0.035	44.058	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.861	-0.947	46.763	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.023	0.002	48.763	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.076	-0.030	49.322	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.036	0.001	44.915	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.130	-0.085	44.148	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.769	-0.878	39.670	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.870	-0.903	40.276	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.042	0.033	36.061	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.012	0.010	36.686	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.834	-0.906	31.636	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.783	-0.885	32.057	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.070	-0.059	27.673	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.090	-0.058	29.640	0.007	0.007	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.014	0.021	32.359	0.005	0.005	0.000	0.000	0.000	0.000
214	A	215	ILE	0	0.019	0.014	29.887	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.002	-0.010	31.594	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.058	0.006	26.503	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.029	-0.005	27.436	0.007	0.007	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.774	0.871	28.603	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.065	0.004	26.850	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.016	0.009	27.753	0.009	0.009	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.015	-0.002	23.967	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.018	0.003	26.058	0.010	0.010	0.000	0.000	0.000	0.000

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