FMO DATABASE

FMODB ID: 6NYZZ

Calculation Name: 1F89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F89

Chain ID: A

ChEMBL ID:

UniProt ID: P49954

Base Structure: X-ray

Registration Date: 2023-06-22

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3864086.15214
FMO2-HF: Nuclear repulsion	3757685.387826
FMO2-HF: Total energy	-106400.764315
FMO2-MP2: Total energy	-106712.188395

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-8.889	-11.094	16.379	-6.794	-7.381	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.015

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	SER	0	-0.089	-0.017	3.807	0.205	1.450	-0.016	-0.632	-0.598	0.001
4	A	5	LYS	1	0.938	0.968	4.542	-2.979	-2.817	-0.001	-0.022	-0.140	0.000
5	A	6	ILE	0	-0.016	0.017	6.464	-0.829	-0.829	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.008	-0.009	7.092	-0.471	-0.471	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.020	-0.032	6.994	0.495	0.495	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.045	0.013	8.180	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.975	0.997	7.540	1.754	1.754	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.053	-0.009	9.562	0.025	0.025	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.937	0.971	12.924	0.405	0.405	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.029	-0.028	15.596	0.055	0.055	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.044	0.015	18.116	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.047	-0.014	21.213	0.028	0.028	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.054	0.011	23.787	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.012	0.050	27.503	0.019	0.019	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.024	-0.012	29.747	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.021	-0.003	32.816	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.036	-0.017	36.138	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.035	-0.028	37.665	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.030	0.004	39.508	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.051	0.002	42.904	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.798	-0.849	45.037	0.010	0.010	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.959	0.985	40.212	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	26	MET	0	0.000	-0.006	40.870	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.023	0.009	41.195	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.079	-0.044	38.328	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.057	-0.029	36.414	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.074	0.032	36.305	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.793	0.865	36.311	0.013	0.013	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.018	-0.010	32.657	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.010	0.002	32.065	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.007	0.006	32.888	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.043	-0.048	30.886	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.024	0.020	27.332	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.926	-0.964	28.349	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.911	0.947	29.708	0.044	0.044	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.035	0.033	25.115	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.037	-0.010	23.213	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.900	0.962	25.999	0.112	0.112	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.911	-0.961	25.900	-0.142	-0.142	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.043	-0.026	19.231	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.042	0.023	22.608	0.015	0.015	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.924	-0.956	17.750	-0.288	-0.288	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.007	0.003	18.183	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.866	0.937	15.809	0.159	0.159	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.022	0.001	17.077	0.038	0.038	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.040	0.031	19.690	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.006	-0.010	21.713	0.024	0.024	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.066	0.034	24.479	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.033	-0.023	27.746	0.014	0.014	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.813	-0.953	29.777	0.073	0.073	0.000	0.000	0.000	0.000
53	A	54	CYS	0	-0.079	-0.030	31.903	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	PHE	0	0.059	0.043	32.540	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.023	0.005	35.056	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.030	-0.006	37.738	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.054	0.034	39.667	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.046	-0.022	35.232	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.008	-0.013	40.417	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.050	0.003	42.805	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.887	-0.934	44.520	0.033	0.033	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.042	0.013	45.084	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.019	0.002	38.463	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.923	0.946	43.633	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.962	0.991	46.176	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.003	-0.044	42.601	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.121	-0.070	41.489	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.950	-0.969	42.083	0.034	0.034	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.161	-0.054	38.522	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.111	0.037	39.779	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.036	-0.039	34.451	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.026	0.003	37.162	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.956	0.984	36.195	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.955	-0.983	37.630	0.060	0.060	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.010	-0.012	37.422	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.110	0.061	38.647	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.058	0.025	39.101	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.026	-0.004	36.393	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.016	-0.007	34.165	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.020	0.024	34.531	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.040	0.030	35.012	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.000	-0.007	30.880	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.045	-0.023	30.821	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.003	-0.046	31.324	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.020	-0.002	30.131	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.079	-0.036	27.364	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.091	0.041	26.969	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.886	0.979	28.719	0.018	0.018	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.053	-0.032	25.941	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.933	0.971	19.169	0.056	0.056	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.019	-0.033	21.636	0.017	0.017	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.046	0.063	18.526	0.010	0.010	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.011	-0.002	22.381	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.026	0.005	22.389	0.015	0.015	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.007	-0.032	25.344	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.031	-0.016	27.782	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.026	-0.025	29.057	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.036	-0.003	32.112	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.010	0.016	35.677	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.812	-0.902	35.964	0.096	0.096	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.050	0.038	38.995	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.938	-0.980	40.468	0.088	0.088	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.002	-0.001	41.964	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.947	0.979	42.086	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.046	-0.033	42.898	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.781	-0.888	45.574	0.054	0.054	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.911	0.991	42.432	-0.088	-0.088	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.021	0.005	41.731	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.013	-0.030	36.490	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.052	0.027	33.880	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.021	-0.043	31.621	0.010	0.010	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.053	0.020	26.934	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.011	0.007	29.130	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.013	0.007	23.304	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.001	-0.001	26.135	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.041	-0.018	23.673	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.758	-0.924	20.031	0.064	0.064	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.906	-0.930	24.476	0.061	0.061	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.013	0.009	27.513	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.932	0.975	27.694	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.019	-0.022	28.004	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.085	-0.030	22.961	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.811	-0.895	25.317	0.217	0.217	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.793	0.874	27.284	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.013	0.057	27.040	0.018	0.018	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.855	0.964	29.174	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.985	0.989	31.358	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.037	0.006	29.731	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	HIS	1	0.858	0.935	29.550	-0.158	-0.158	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.040	0.035	33.625	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	142	PHE	0	0.062	0.035	45.170	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	143	HIS	0	0.066	0.008	44.778	0.002	0.002	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.933	-0.965	40.556	0.053	0.053	0.000	0.000	0.000	0.000
134	A	145	SER	0	-0.150	-0.081	40.888	0.006	0.006	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.935	-0.960	42.576	0.054	0.054	0.000	0.000	0.000	0.000
136	A	147	THR	0	-0.049	-0.012	43.975	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.043	-0.027	38.528	0.001	0.001	0.000	0.000	0.000	0.000
138	A	149	SER	0	-0.004	0.003	40.395	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	PRO	0	-0.003	0.005	36.503	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.005	-0.013	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.953	-0.989	33.237	0.128	0.128	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.918	0.962	29.264	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.024	-0.002	24.542	0.006	0.006	0.000	0.000	0.000	0.000
144	A	155	THR	0	0.038	-0.025	24.493	0.006	0.006	0.000	0.000	0.000	0.000
145	A	156	THR	0	-0.031	-0.030	18.528	0.019	0.019	0.000	0.000	0.000	0.000
146	A	157	ILE	0	0.022	0.032	20.712	0.009	0.009	0.000	0.000	0.000	0.000
147	A	158	ASP	-1	-0.883	-0.950	17.618	0.544	0.544	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.033	0.004	15.926	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	160	LYS	1	0.908	0.971	16.137	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	161	TYR	0	-0.088	-0.046	12.495	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.041	0.032	11.463	0.231	0.231	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.948	0.973	13.197	-0.927	-0.927	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.022	0.009	14.472	0.064	0.064	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.039	0.001	16.944	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	166	VAL	0	-0.014	-0.004	19.851	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	167	GLY	0	-0.032	-0.004	23.098	0.005	0.005	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.003	-0.023	25.779	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	169	CYS	0	0.010	0.007	28.935	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.007	-0.003	29.628	0.007	0.007	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.692	-0.880	27.569	0.148	0.148	0.000	0.000	0.000	0.000
161	A	172	MET	0	-0.023	-0.013	25.036	0.014	0.014	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.837	0.918	26.414	-0.075	-0.075	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.016	-0.003	27.945	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.028	0.010	24.075	0.012	0.012	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.853	-0.937	23.249	0.231	0.231	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.044	-0.031	23.580	0.027	0.027	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.016	0.018	19.765	0.017	0.017	0.000	0.000	0.000	0.000
168	A	179	MET	0	0.018	0.012	19.127	0.054	0.054	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.075	-0.044	19.053	0.057	0.057	0.000	0.000	0.000	0.000
170	A	181	SER	0	0.002	-0.008	18.893	0.026	0.026	0.000	0.000	0.000	0.000
171	A	182	ALA	0	0.011	0.009	15.273	0.057	0.057	0.000	0.000	0.000	0.000
172	A	183	ARG	1	0.923	0.951	14.455	-0.326	-0.326	0.000	0.000	0.000	0.000
173	A	184	LYS	1	0.914	0.977	16.027	-0.346	-0.346	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.038	-0.027	12.709	0.024	0.024	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.034	-0.002	12.207	0.110	0.110	0.000	0.000	0.000	0.000
176	A	187	PHE	0	0.013	0.007	10.286	0.057	0.057	0.000	0.000	0.000	0.000
177	A	188	ALA	0	-0.001	-0.020	11.726	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.030	0.024	14.961	0.021	0.021	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.001	-0.012	18.495	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	191	TYR	0	0.042	0.011	21.042	0.019	0.019	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.017	0.039	24.567	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	193	SER	0	-0.049	-0.041	27.347	0.008	0.008	0.000	0.000	0.000	0.000
183	A	194	ALA	0	0.104	0.053	29.696	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	195	PHE	0	-0.018	0.029	30.376	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	ASN	0	0.112	0.060	33.628	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	197	THR	0	-0.005	-0.027	36.008	0.003	0.003	0.000	0.000	0.000	0.000
187	A	198	VAL	0	0.047	0.043	37.909	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	199	THR	0	-0.038	-0.019	34.377	0.004	0.004	0.000	0.000	0.000	0.000
189	A	200	GLY	0	-0.019	-0.028	32.434	0.005	0.005	0.000	0.000	0.000	0.000
190	A	201	PRO	0	-0.027	-0.029	31.813	0.002	0.002	0.000	0.000	0.000	0.000
191	A	202	LEU	0	0.021	0.034	32.968	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	HIS	0	0.037	0.002	30.494	0.005	0.005	0.000	0.000	0.000	0.000
193	A	204	TRP	0	0.004	0.012	26.595	0.016	0.016	0.000	0.000	0.000	0.000
194	A	205	HIS	1	0.859	0.892	25.240	0.010	0.010	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.015	0.018	24.393	0.006	0.006	0.000	0.000	0.000	0.000
196	A	207	LEU	0	0.026	0.004	24.382	0.016	0.016	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.038	0.026	22.030	0.022	0.022	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.906	0.924	19.928	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	210	SER	0	-0.022	0.009	19.894	0.021	0.021	0.000	0.000	0.000	0.000
200	A	211	ARG	1	0.920	0.953	20.297	-0.157	-0.157	0.000	0.000	0.000	0.000
201	A	212	ALA	0	0.024	0.032	16.043	0.048	0.048	0.000	0.000	0.000	0.000
202	A	213	VAL	0	0.029	0.037	15.187	0.057	0.057	0.000	0.000	0.000	0.000
203	A	214	ASP	-1	-0.931	-0.951	16.419	0.290	0.290	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.178	-0.121	15.898	0.056	0.056	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.024	-0.010	11.380	0.146	0.146	0.000	0.000	0.000	0.000
206	A	217	VAL	0	-0.062	-0.026	11.069	0.164	0.164	0.000	0.000	0.000	0.000
207	A	218	TYR	0	0.034	0.013	9.036	-0.115	-0.115	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.034	-0.004	14.041	0.035	0.035	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.020	0.006	15.803	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	221	LEU	0	-0.030	-0.009	20.020	0.023	0.023	0.000	0.000	0.000	0.000
211	A	222	CYS	0	-0.004	0.025	23.767	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	223	SER	0	0.027	-0.012	26.086	0.012	0.012	0.000	0.000	0.000	0.000
213	A	224	PRO	0	-0.026	-0.002	29.602	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.017	0.004	32.759	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.804	0.913	34.288	0.010	0.010	0.000	0.000	0.000	0.000
216	A	227	ASN	0	0.034	0.009	36.751	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.016	-0.032	40.135	0.003	0.003	0.000	0.000	0.000	0.000
218	A	229	GLN	0	-0.006	0.005	42.990	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	SER	0	-0.033	0.013	41.930	0.003	0.003	0.000	0.000	0.000	0.000
220	A	231	SER	0	0.014	-0.005	44.506	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.028	-0.034	35.912	0.002	0.002	0.000	0.000	0.000	0.000
222	A	233	HIS	0	-0.003	0.011	39.862	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.058	0.016	34.415	0.002	0.002	0.000	0.000	0.000	0.000
224	A	235	TYR	0	-0.002	-0.011	29.986	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	236	GLY	0	0.071	0.046	31.410	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	237	HIS	1	0.791	0.891	27.893	0.030	0.030	0.000	0.000	0.000	0.000
227	A	238	SER	0	0.038	-0.005	25.171	0.014	0.014	0.000	0.000	0.000	0.000
228	A	239	ILE	0	-0.029	-0.002	21.836	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.022	0.016	16.172	0.028	0.028	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.035	-0.021	17.091	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.808	-0.941	11.946	-0.068	-0.068	0.000	0.000	0.000	0.000
232	A	243	PRO	0	0.000	-0.013	9.478	0.010	0.010	0.000	0.000	0.000	0.000
233	A	244	ARG	1	0.948	0.994	12.511	0.212	0.212	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.006	0.003	14.458	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	246	LYS	1	0.880	0.961	15.154	0.241	0.241	0.000	0.000	0.000	0.000
236	A	247	ILE	0	0.011	0.018	16.942	0.019	0.019	0.000	0.000	0.000	0.000
237	A	248	VAL	0	-0.049	-0.036	14.285	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	249	ALA	0	0.033	0.021	17.707	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.811	-0.908	20.527	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	251	ALA	0	0.003	0.039	24.082	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	252	GLY	0	0.026	0.008	27.410	0.005	0.005	0.000	0.000	0.000	0.000
242	A	253	GLU	-1	-0.911	-0.982	30.864	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.020	0.015	33.741	0.006	0.006	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.743	-0.828	32.811	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.877	-0.933	28.647	-0.076	-0.076	0.000	0.000	0.000	0.000
246	A	257	ILE	0	-0.023	-0.003	25.002	0.014	0.014	0.000	0.000	0.000	0.000
247	A	258	ILE	0	-0.011	0.022	22.330	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	259	TYR	0	-0.009	-0.044	20.110	0.018	0.018	0.000	0.000	0.000	0.000
249	A	260	ALA	0	-0.030	-0.010	15.817	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.901	-0.966	11.409	-0.727	-0.727	0.000	0.000	0.000	0.000
251	A	262	LEU	0	-0.073	-0.018	10.919	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.781	-0.902	5.284	-2.485	-2.485	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.015	-0.017	3.919	-0.023	0.252	0.002	-0.063	-0.214	0.000
254	A	265	GLU	-1	-0.894	-0.956	2.045	-8.859	-9.199	8.663	-4.671	-3.652	-0.012
255	A	266	VAL	0	-0.052	-0.006	2.920	2.190	1.107	0.073	1.230	-0.220	-0.001
256	A	267	ILE	0	-0.018	-0.019	5.963	0.246	0.246	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.931	-0.965	1.648	5.669	3.040	7.659	-2.596	-2.434	0.001
258	A	269	SER	0	-0.015	0.005	4.283	0.026	0.191	-0.001	-0.040	-0.123	0.000
259	A	270	PHE	0	0.002	-0.036	5.757	-0.167	-0.167	0.000	0.000	0.000	0.000
260	A	271	ARG	1	0.919	0.970	6.889	-1.341	-1.341	0.000	0.000	0.000	0.000
261	A	272	GLN	0	-0.033	-0.010	4.903	-0.890	-0.890	0.000	0.000	0.000	0.000
262	A	273	ALA	0	-0.050	-0.014	8.952	-0.183	-0.183	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.020	-0.006	11.525	-0.070	-0.070	0.000	0.000	0.000	0.000
264	A	275	PRO	0	0.063	0.054	12.299	0.064	0.064	0.000	0.000	0.000	0.000
265	A	276	LEU	0	0.026	0.015	10.244	-0.090	-0.090	0.000	0.000	0.000	0.000
266	A	277	THR	0	-0.028	-0.023	14.246	0.020	0.020	0.000	0.000	0.000	0.000
267	A	278	LYS	1	0.932	0.966	16.495	-0.526	-0.526	0.000	0.000	0.000	0.000
268	A	279	GLN	0	0.068	0.036	19.826	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	280	ARG	1	0.945	0.963	21.392	-0.374	-0.374	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.963	1.014	24.077	-0.212	-0.212	0.000	0.000	0.000	0.000
271	A	282	PHE	0	0.007	-0.012	23.339	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)