FMO DATABASE

FMODB ID: 52YZZ

Calculation Name: 1RI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RI6

Chain ID: A

ChEMBL ID:

UniProt ID: P52697

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	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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5230776.724198
FMO2-HF: Nuclear repulsion	5102316.683744
FMO2-HF: Total energy	-128460.040454
FMO2-MP2: Total energy	-128835.623317

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.
-1.514	1.568	-0.004	-1.466	-1.613	0.004

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 : 0.013 / q_NPA : 0.005

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	LYS	1	0.884	0.967	3.805	0.981	3.381	-0.017	-1.203	-1.181	0.005
4	A	5	GLN	0	0.031	-0.009	6.371	-0.146	-0.146	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.000	0.005	9.767	0.253	0.253	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.027	-0.016	13.168	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.011	-0.029	16.131	0.021	0.021	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.006	-0.008	19.616	0.002	0.002	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.028	0.021	22.802	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.003	-0.007	26.305	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.013	0.002	29.121	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.853	-0.934	32.315	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.001	0.007	30.700	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.067	-0.031	32.060	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.007	0.002	27.450	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.012	0.005	22.602	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.062	-0.020	22.064	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.007	0.004	16.517	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	20	TRP	0	0.041	0.013	16.179	0.052	0.052	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.009	0.016	8.804	0.084	0.084	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.027	0.015	10.598	0.076	0.076	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.043	0.022	7.739	-0.161	-0.161	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.019	-0.007	6.078	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.909	-0.927	8.091	0.267	0.267	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.002	-0.003	11.174	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.062	-0.026	12.557	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.008	0.001	12.769	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.037	-0.024	13.839	0.055	0.055	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.051	-0.018	15.774	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.015	-0.009	14.425	0.047	0.047	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.006	-0.002	17.211	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.010	0.016	20.524	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.028	-0.013	23.068	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.842	-0.917	25.686	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.022	-0.013	27.929	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.010	0.012	30.389	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.012	-0.018	33.609	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.056	-0.035	32.958	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.028	0.018	27.569	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.005	-0.031	30.167	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.003	0.028	28.289	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.020	-0.025	22.724	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.023	0.022	22.619	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.022	-0.006	16.615	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.013	-0.017	19.807	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.069	0.032	18.528	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.810	-0.871	17.063	-0.442	-0.442	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.807	0.895	10.162	1.280	1.280	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.738	0.850	16.072	0.313	0.313	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.007	-0.014	18.253	0.037	0.037	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.021	0.022	19.891	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.044	-0.043	21.803	0.020	0.020	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.017	-0.005	25.129	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.046	0.038	27.569	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.037	-0.014	31.274	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.932	0.967	33.643	0.084	0.084	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.002	-0.016	36.898	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.888	-0.928	38.576	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.024	-0.021	37.330	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.844	0.914	34.398	0.092	0.092	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.033	0.021	29.446	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.044	-0.033	28.844	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.021	0.004	25.954	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.015	0.000	22.754	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.935	0.965	19.027	0.281	0.281	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.009	-0.005	14.973	0.026	0.026	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.047	-0.010	15.478	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.014	-0.005	11.548	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.938	-0.966	9.410	-0.657	-0.657	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.821	-0.927	9.857	-0.284	-0.284	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.026	0.026	12.419	0.033	0.033	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.012	0.011	14.344	0.036	0.036	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.005	-0.010	17.626	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.022	-0.021	20.700	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.028	-0.004	23.593	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.018	-0.007	25.102	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.009	-0.003	27.211	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.863	-0.925	29.923	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.011	0.014	32.533	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.005	0.004	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.002	-0.003	34.534	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.007	0.009	38.333	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.029	0.009	40.027	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.060	-0.027	38.320	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.010	0.028	32.727	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.043	-0.015	33.829	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.025	0.018	28.709	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.029	-0.008	27.059	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.014	-0.019	26.353	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.030	0.008	24.355	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.770	-0.851	26.501	-0.224	-0.224	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.042	-0.019	23.492	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.066	-0.031	22.678	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.033	0.000	23.747	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.088	-0.053	24.651	0.019	0.019	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.006	-0.007	28.218	0.016	0.016	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.001	0.005	27.585	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.005	-0.010	29.481	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.013	-0.017	31.144	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.039	0.029	33.722	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.046	-0.054	35.761	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.057	0.016	38.511	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.100	-0.077	40.207	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.002	0.008	42.216	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.021	0.015	42.532	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.049	-0.037	40.913	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.067	0.032	35.909	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.031	-0.009	36.778	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.043	0.026	33.630	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.024	-0.008	32.570	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.864	0.914	32.170	0.114	0.114	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.031	-0.004	26.071	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.823	-0.906	29.840	-0.131	-0.131	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.854	-0.914	24.847	-0.242	-0.242	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.021	0.011	24.517	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.008	0.021	25.409	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.008	0.006	28.361	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.015	-0.014	31.204	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.011	0.015	34.569	0.009	0.009	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.051	-0.030	36.026	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.053	-0.028	35.891	0.005	0.005	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.823	-0.912	38.749	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.025	-0.023	39.283	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.001	0.020	41.279	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.848	-0.929	42.737	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.019	0.005	45.443	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.010	0.016	40.860	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.863	-0.934	42.933	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.041	-0.041	42.114	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.057	-0.001	38.053	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.045	-0.049	34.011	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.011	-0.024	31.692	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.029	0.026	31.999	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.042	-0.031	29.280	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.010	0.021	27.255	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.015	-0.020	28.450	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.030	0.012	26.202	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.818	-0.871	26.693	-0.166	-0.166	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.085	-0.053	27.517	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.798	0.876	29.343	0.146	0.146	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.042	0.035	32.836	0.012	0.012	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.039	-0.011	32.009	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	144	TRP	0	0.028	0.005	32.957	0.010	0.010	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.004	-0.029	34.016	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.006	0.016	34.495	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.041	0.020	37.636	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.012	0.009	38.507	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.882	0.921	41.229	0.070	0.070	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.031	-0.019	44.140	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.808	-0.870	43.228	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.848	0.890	42.462	0.074	0.074	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.028	-0.010	36.034	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.031	-0.001	39.512	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.031	0.022	37.253	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.006	-0.009	37.790	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.033	0.026	37.007	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.026	-0.009	33.146	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.040	-0.041	35.434	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.816	-0.904	34.780	-0.137	-0.137	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.935	-0.951	34.787	-0.113	-0.113	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.008	-0.002	35.144	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.822	0.919	35.962	0.101	0.101	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.013	0.000	35.982	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.036	-0.022	39.665	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.005	0.001	41.579	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	GLN	0	-0.039	-0.036	37.615	0.004	0.004	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.932	-0.968	43.151	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.043	-0.002	43.332	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.023	0.010	43.551	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.877	-0.945	41.855	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.004	0.033	39.181	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.006	-0.019	42.429	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.037	0.017	40.053	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.041	-0.022	43.146	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.943	-0.977	45.218	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.007	-0.010	46.449	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.046	-0.013	41.513	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.005	-0.013	41.175	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.027	0.010	37.858	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.806	0.903	31.719	0.101	0.101	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.051	-0.037	28.929	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.025	0.014	30.203	0.011	0.011	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.049	-0.006	24.878	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.048	0.016	25.961	0.016	0.016	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.024	0.016	24.651	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.011	0.000	20.650	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.039	-0.022	22.744	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.951	-0.985	24.730	-0.211	-0.211	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.034	-0.011	27.390	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.049	-0.045	29.371	0.010	0.010	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.018	-0.002	29.241	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.031	-0.035	27.215	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	CYS	0	0.002	0.003	30.707	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.013	0.002	31.677	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.051	-0.053	34.027	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.817	-0.930	37.216	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.007	-0.007	38.132	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.048	0.046	40.852	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.034	-0.027	37.185	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.004	-0.008	37.575	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.002	-0.004	32.071	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.805	-0.876	35.334	-0.074	-0.074	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.031	-0.023	32.980	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.002	-0.018	33.948	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.792	-0.891	33.794	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.044	-0.034	30.708	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.931	0.962	35.127	0.098	0.098	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.658	-0.795	37.448	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	210	PRO	0	-0.067	-0.037	39.565	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	HIS	1	0.722	0.831	41.805	0.067	0.067	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.073	-0.038	41.051	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.031	-0.005	41.816	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.002	0.018	37.427	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.888	-0.944	38.955	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	216	CYS	0	-0.037	0.000	38.518	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.010	-0.010	36.708	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.003	0.001	35.507	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.028	0.004	37.880	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.076	-0.024	34.785	0.005	0.005	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.758	-0.835	37.681	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.001	0.005	32.507	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.026	0.016	35.019	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.007	-0.009	36.446	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.918	-0.964	38.515	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.053	-0.029	41.783	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.033	-0.007	40.223	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.025	-0.029	42.424	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.863	-0.907	42.661	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.065	-0.050	42.903	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.771	0.864	40.385	0.049	0.049	0.000	0.000	0.000	0.000
231	A	232	TRP	0	0.013	-0.001	38.309	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.058	0.044	34.554	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.047	-0.031	31.810	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.760	-0.861	26.284	-0.164	-0.164	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.008	-0.011	27.740	0.010	0.010	0.000	0.000	0.000	0.000
236	A	237	HIS	1	0.825	0.906	22.364	0.190	0.190	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.024	0.031	22.251	0.020	0.020	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.048	-0.040	18.481	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.039	0.009	14.702	0.021	0.021	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.849	-0.910	17.438	-0.207	-0.207	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.010	0.007	18.824	0.024	0.024	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.824	0.904	21.089	0.152	0.152	0.000	0.000	0.000	0.000
243	A	244	HIS	1	0.882	0.947	20.489	0.155	0.155	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.019	0.025	23.376	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.008	-0.030	21.778	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.063	0.022	26.481	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	248	CYS	0	-0.085	-0.004	28.577	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.704	-0.862	30.551	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.715	0.843	33.903	0.078	0.078	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.015	-0.024	35.208	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.025	-0.007	36.008	0.004	0.004	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.036	-0.015	32.990	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.019	0.004	31.432	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	ILE	0	0.002	-0.003	25.128	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.048	-0.047	29.072	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.009	-0.011	25.953	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.009	-0.005	27.671	0.011	0.011	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.030	-0.042	27.081	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.025	-0.023	26.227	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.025	-0.015	27.725	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.835	-0.927	26.387	-0.104	-0.104	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.851	-0.879	27.514	-0.103	-0.103	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.001	-0.001	28.735	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.014	-0.005	29.339	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.027	-0.021	32.486	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.017	-0.004	29.970	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.001	-0.009	31.689	0.010	0.010	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.821	0.908	31.579	0.049	0.049	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.828	-0.867	28.580	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.015	-0.010	31.188	0.008	0.008	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.035	-0.020	30.937	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.017	-0.004	25.931	0.008	0.008	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.001	-0.004	29.322	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.019	0.008	26.488	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.729	-0.773	26.472	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.012	-0.012	29.436	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.041	-0.019	32.632	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.013	0.035	29.091	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.960	0.972	30.317	0.091	0.091	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.022	0.003	27.094	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	282	PHE	0	-0.054	-0.026	22.921	0.011	0.011	0.000	0.000	0.000	0.000
282	A	283	ASN	0	-0.028	-0.033	19.450	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.033	0.016	17.761	0.030	0.030	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.772	-0.836	11.577	-0.515	-0.515	0.000	0.000	0.000	0.000
285	A	286	HIS	0	-0.007	-0.031	11.120	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	287	SER	0	-0.120	-0.086	9.802	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.002	-0.001	11.861	0.069	0.069	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.841	0.929	12.025	0.074	0.074	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.060	-0.055	11.045	0.075	0.075	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.017	0.012	15.866	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.012	-0.002	15.766	0.029	0.029	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.033	0.007	20.071	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.028	0.009	23.839	0.014	0.014	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.062	0.021	26.115	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.043	-0.006	29.652	0.003	0.003	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.832	0.881	32.139	0.053	0.053	0.000	0.000	0.000	0.000
297	A	298	SER	0	-0.034	-0.042	29.491	0.004	0.004	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.000	0.005	30.036	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	HIS	0	-0.048	-0.026	26.670	0.013	0.013	0.000	0.000	0.000	0.000
300	A	301	ILE	0	-0.004	0.001	20.243	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	302	SER	0	-0.004	-0.019	22.654	0.020	0.020	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.032	-0.014	16.199	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.028	-0.028	19.465	0.021	0.021	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.796	-0.890	16.176	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.028	-0.018	17.627	0.013	0.013	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.015	-0.019	18.503	0.002	0.002	0.000	0.000	0.000	0.000
307	A	308	GLY	0	-0.015	-0.014	20.652	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.940	-0.975	22.228	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.024	-0.030	24.588	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.006	0.017	22.498	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.011	0.015	23.492	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.011	-0.006	21.739	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	HIS	0	-0.019	0.001	21.251	0.016	0.016	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.909	-0.952	21.061	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.801	0.907	14.779	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.001	0.001	20.145	0.023	0.023	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.834	0.900	21.011	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	319	TYR	0	0.001	-0.002	17.323	0.024	0.024	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.018	0.020	23.195	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.015	-0.014	23.302	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.038	0.028	25.967	0.007	0.007	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.032	-0.036	28.954	0.004	0.004	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.015	0.002	32.069	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	325	PRO	0	-0.066	-0.018	26.791	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	326	MET	0	-0.074	-0.034	28.355	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	TRP	0	0.040	0.012	24.320	0.007	0.007	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.006	0.018	19.918	0.004	0.004	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.010	0.017	19.562	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.034	0.019	13.298	0.016	0.016	0.000	0.000	0.000	0.000
330	A	331	ASN	0	0.023	0.029	13.874	-0.076	-0.076	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.047	0.030	9.320	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	333	HIS	0	-0.037	-0.026	8.293	0.260	0.260	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.894	-0.950	3.153	-1.709	-1.027	0.013	-0.263	-0.432	-0.001

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