FMO DATABASE

FMODB ID: YZ922

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5230239.43854
FMO2-HF: Nuclear repulsion	5101779.058151
FMO2-HF: Total energy	-128460.38039
FMO2-MP2: Total energy	-128835.948373

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.
-0.732	2.138	0.054	-1.22	-1.704	-0.002

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 : -0.019

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	0.841	0.943	3.871	0.837	2.505	-0.003	-0.670	-0.996	0.000
4	A	5	GLN	0	0.027	-0.013	5.954	-0.313	-0.313	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.005	-0.001	9.490	0.139	0.139	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.021	-0.001	12.827	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.024	-0.039	15.788	0.007	0.007	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.001	-0.006	19.602	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.021	0.019	22.909	0.000	0.000	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.003	-0.005	26.379	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.003	0.010	28.975	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.827	-0.916	32.265	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.020	-0.009	30.647	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.054	-0.027	31.933	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.004	0.007	27.049	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.009	0.003	22.108	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.030	-0.019	22.065	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.001	-0.002	16.304	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	TRP	0	0.022	0.001	15.973	0.011	0.011	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.007	0.020	8.207	0.060	0.060	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.017	0.011	10.639	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.034	0.013	7.641	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.025	-0.001	6.377	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.904	-0.924	8.326	0.065	0.065	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.013	0.003	11.356	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.060	-0.024	12.852	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.004	-0.003	12.892	0.033	0.033	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.052	-0.035	13.264	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.041	-0.014	15.050	0.007	0.007	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.007	0.003	13.823	0.014	0.014	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.007	-0.009	16.464	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.000	0.006	19.891	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.015	-0.005	22.482	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.840	-0.909	25.247	0.012	0.012	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.014	-0.004	27.822	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.006	0.010	30.330	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.013	-0.012	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.029	-0.024	32.684	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.000	0.003	27.324	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.021	-0.010	30.433	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.001	0.025	28.556	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.030	-0.032	22.831	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.024	0.020	22.635	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.010	0.000	16.567	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.012	-0.023	19.619	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.043	0.014	18.589	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.807	-0.859	17.422	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.778	0.861	9.972	0.103	0.103	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.730	0.834	15.917	0.017	0.017	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.014	-0.018	17.845	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.015	0.015	19.985	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.051	-0.039	21.605	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.017	-0.004	25.128	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.047	0.030	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.054	-0.012	31.257	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.916	0.964	33.730	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.004	-0.019	36.849	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.842	-0.892	38.625	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.016	-0.009	37.510	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.794	0.863	34.238	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.042	0.021	29.508	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.051	-0.028	28.729	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.025	0.003	25.838	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.019	0.001	22.694	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.929	0.973	19.279	0.038	0.038	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.022	-0.011	14.860	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.017	-0.002	15.345	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.000	-0.011	11.193	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.928	-0.956	8.557	-0.411	-0.411	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.803	-0.922	9.266	0.033	0.033	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.033	0.030	11.713	0.033	0.033	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.006	0.020	13.882	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.021	-0.011	17.116	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.023	-0.017	20.435	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.025	-0.006	23.152	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.024	-0.012	24.842	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.001	0.005	26.949	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.872	-0.934	29.562	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.014	0.012	32.176	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.012	0.003	34.819	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.013	0.001	34.573	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.004	0.001	38.326	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.016	0.001	40.091	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.079	-0.040	38.416	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.032	0.041	32.874	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.054	-0.014	34.245	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.012	0.011	28.865	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.017	-0.001	26.917	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.017	-0.024	26.467	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.009	-0.016	24.677	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.730	-0.841	27.000	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.021	-0.009	24.006	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.083	-0.043	23.313	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.028	0.003	24.003	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.075	-0.048	24.933	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.017	-0.009	28.519	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.003	0.003	27.699	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.015	0.003	29.822	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.007	-0.014	31.206	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.043	0.028	33.795	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.040	-0.039	36.041	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.067	0.036	38.631	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.081	-0.066	40.406	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.011	0.007	42.272	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.023	0.014	42.756	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.050	-0.035	40.889	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.063	0.029	36.204	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.027	-0.007	36.914	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.053	0.032	33.891	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.020	-0.020	32.494	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.853	0.920	32.090	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.035	-0.008	25.923	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.822	-0.899	29.668	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.837	-0.903	24.410	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.047	0.039	24.193	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.016	0.017	25.266	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.001	0.000	27.921	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.028	-0.017	30.780	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.009	0.009	34.128	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.039	-0.020	35.992	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.078	-0.030	35.876	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.796	-0.885	38.906	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.030	-0.024	39.439	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.001	0.021	41.573	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.827	-0.924	42.812	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.013	0.008	45.494	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.010	0.009	40.790	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.856	-0.929	42.704	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.037	-0.036	41.880	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.065	-0.013	37.917	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.038	-0.037	33.478	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.007	-0.024	31.635	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.042	0.026	31.916	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.042	-0.029	29.641	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.013	0.013	27.488	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.026	-0.018	28.360	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.009	0.003	26.120	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.804	-0.868	27.167	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.079	-0.039	28.102	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.793	0.869	29.774	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.048	0.041	33.117	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.016	-0.003	32.186	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	TRP	0	0.052	0.016	33.159	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.021	-0.031	34.120	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.015	0.008	34.563	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.043	0.019	37.674	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.029	0.006	38.275	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.851	0.903	41.241	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.039	-0.026	44.223	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.798	-0.871	43.447	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.833	0.890	42.582	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.005	-0.008	36.329	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.031	-0.001	39.619	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.034	0.025	37.436	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.017	-0.015	37.925	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.021	0.017	37.152	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.018	0.002	33.519	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.048	-0.043	36.365	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.850	-0.919	35.165	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.875	-0.919	35.244	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.014	0.005	35.714	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.746	0.850	36.557	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.005	0.003	36.274	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.018	-0.010	40.017	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.000	0.000	41.761	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	GLN	0	-0.037	-0.040	37.851	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.943	-0.964	43.359	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.008	0.000	43.714	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.000	0.002	43.609	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.874	-0.946	42.080	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.006	0.030	39.446	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.012	-0.016	42.123	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.040	0.013	40.063	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.044	-0.030	43.146	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.944	-0.973	45.101	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.015	-0.018	46.463	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.036	-0.015	41.418	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.009	-0.012	40.977	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.011	0.016	37.918	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.812	0.897	31.986	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.048	-0.032	28.958	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.026	0.012	30.427	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.049	-0.008	25.015	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.057	0.020	26.130	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.020	0.011	24.847	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.016	-0.016	20.723	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.037	-0.030	22.779	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.933	-0.976	24.940	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.039	-0.013	27.548	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.048	-0.043	29.594	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.012	0.001	29.366	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.024	-0.028	27.590	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.004	-0.002	31.027	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.017	0.002	31.925	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.043	-0.041	34.220	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.759	-0.870	37.209	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.041	-0.025	38.266	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.045	0.048	40.931	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.025	-0.026	37.388	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.008	-0.015	37.607	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.008	-0.010	32.351	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.800	-0.870	35.543	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.026	-0.017	33.233	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.017	-0.003	34.192	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.780	-0.884	33.944	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.039	-0.030	30.779	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.912	0.950	35.169	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.666	-0.802	37.632	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	PRO	0	-0.072	-0.041	39.829	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	HIS	1	0.722	0.838	42.157	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.064	-0.028	41.514	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.054	-0.024	41.669	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.013	0.025	37.532	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.872	-0.934	38.956	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	CYS	0	-0.054	-0.012	38.639	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.008	-0.002	36.612	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.002	-0.004	35.785	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.021	-0.002	38.097	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.073	-0.033	34.855	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.754	-0.839	37.626	0.007	0.007	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.006	0.009	32.616	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.017	0.026	35.074	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.005	-0.010	36.296	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.912	-0.955	38.672	0.007	0.007	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.055	-0.025	41.998	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.011	-0.006	40.347	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.020	-0.021	42.641	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.850	-0.905	43.315	0.008	0.008	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.051	-0.052	43.132	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.743	0.851	40.404	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	232	TRP	0	0.015	0.005	38.436	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.055	0.041	34.644	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.074	-0.024	31.758	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.777	-0.868	26.472	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.002	-0.008	27.917	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	HIS	1	0.810	0.899	22.071	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.019	0.026	22.325	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.025	-0.036	18.623	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.030	0.004	14.952	0.005	0.005	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.818	-0.888	17.654	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.017	0.012	19.037	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.806	0.882	21.446	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	HIS	1	0.855	0.935	20.717	0.004	0.004	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.010	0.020	23.519	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.017	-0.027	22.029	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.056	0.016	26.621	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	CYS	0	-0.084	-0.011	28.615	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.713	-0.864	30.627	0.007	0.007	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.669	0.812	34.037	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	251	THR	0	0.006	-0.018	35.253	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.021	-0.009	36.042	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.026	-0.016	33.064	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.018	0.006	31.671	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.002	-0.013	25.294	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.050	-0.038	29.212	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.005	-0.002	26.051	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.004	-0.014	27.851	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.007	-0.024	27.255	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.018	-0.020	26.564	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.035	-0.028	28.069	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.847	-0.915	26.947	0.007	0.007	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.834	-0.871	27.677	0.007	0.007	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.003	0.013	28.974	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.015	-0.013	29.582	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.019	-0.011	32.697	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.011	0.012	30.181	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.033	-0.033	31.937	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.801	0.899	31.784	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.802	-0.858	28.827	0.007	0.007	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.024	-0.015	31.235	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.034	-0.020	31.012	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.021	-0.007	26.013	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.002	-0.006	29.413	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.022	0.014	26.479	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.735	-0.781	26.331	0.029	0.029	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.029	-0.001	29.363	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.042	-0.017	32.765	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.006	0.027	29.341	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.904	0.954	30.630	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.029	-0.001	27.378	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	PHE	0	-0.075	-0.033	22.886	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	ASN	0	-0.017	-0.035	19.247	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.036	0.021	17.846	0.007	0.007	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.766	-0.837	11.577	-0.086	-0.086	0.000	0.000	0.000	0.000
285	A	286	HIS	0	-0.007	-0.027	11.108	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	SER	0	-0.119	-0.087	9.845	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	GLY	0	-0.001	-0.002	11.850	0.019	0.019	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.827	0.925	12.403	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.054	-0.065	11.405	0.020	0.020	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.026	0.019	16.119	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.017	-0.003	15.668	0.008	0.008	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.044	0.011	19.987	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.026	0.009	23.758	0.005	0.005	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.066	0.032	26.093	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.061	-0.018	29.800	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.787	0.856	32.256	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	298	SER	0	-0.021	-0.026	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	HIS	0	-0.006	0.004	30.281	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	HIS	0	-0.034	-0.025	26.746	0.004	0.004	0.000	0.000	0.000	0.000
300	A	301	ILE	0	-0.003	-0.003	20.277	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	302	SER	0	-0.005	-0.026	22.717	0.006	0.006	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.025	-0.010	16.494	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.025	-0.029	19.749	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.796	-0.892	16.297	0.038	0.038	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.027	-0.004	17.932	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.025	-0.022	18.931	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.000	-0.005	21.369	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.950	-0.979	22.865	0.006	0.006	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.025	-0.039	24.997	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.002	0.016	22.621	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.011	0.015	23.563	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.007	0.001	22.130	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	HIS	0	-0.028	-0.013	21.786	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.898	-0.928	21.391	0.037	0.037	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.809	0.911	14.911	-0.076	-0.076	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.007	-0.001	20.027	0.009	0.009	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.819	0.896	20.970	-0.037	-0.037	0.000	0.000	0.000	0.000
318	A	319	TYR	0	0.005	0.002	17.575	0.010	0.010	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.006	0.012	23.423	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.022	-0.013	23.379	0.005	0.005	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.036	0.025	26.061	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.016	-0.028	28.808	0.002	0.002	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.001	-0.008	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	PRO	0	-0.070	-0.015	26.835	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	MET	0	-0.071	-0.027	28.277	0.000	0.000	0.000	0.000	0.000	0.000
326	A	327	TRP	0	0.044	0.012	24.351	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.007	0.016	19.975	0.002	0.002	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.031	0.006	19.325	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.040	0.013	13.236	0.010	0.010	0.000	0.000	0.000	0.000
330	A	331	ASN	0	0.015	0.027	13.431	-0.023	-0.023	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.038	0.020	9.469	0.005	0.005	0.000	0.000	0.000	0.000
332	A	333	HIS	0	-0.045	-0.014	8.127	0.132	0.132	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.845	-0.929	2.790	-1.329	-0.127	0.057	-0.550	-0.708	-0.002

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