FMO DATABASE

FMODB ID: 821GY

Calculation Name: 1RI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RI5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8SR66

Base Structure: X-ray

Registration Date: 2023-06-21

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3557500.156112
FMO2-HF: Nuclear repulsion	3453792.781848
FMO2-HF: Total energy	-103707.374264
FMO2-MP2: Total energy	-104006.858923

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:41:SER)

Summations of interaction energy for fragment #1(A:41: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.
4.762	7.524	0.024	-1.144	-1.643	-0.001

Interaction energy analysis for fragmet #1(A:41:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.018

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	43	THR	0	0.027	0.000	3.572	-3.400	-1.549	-0.011	-0.844	-0.997	0.000
4	A	44	ILE	0	-0.063	-0.017	3.356	-0.169	0.314	0.020	-0.117	-0.387	0.000
5	A	45	ASN	0	0.009	-0.022	5.119	0.198	0.320	-0.001	-0.006	-0.114	0.000
6	A	46	ILE	0	0.067	0.048	8.245	0.123	0.123	0.000	0.000	0.000	0.000
7	A	47	ARG	1	0.916	0.968	5.722	1.880	1.880	0.000	0.000	0.000	0.000
8	A	48	ASN	0	-0.039	-0.030	8.136	0.096	0.096	0.000	0.000	0.000	0.000
9	A	49	ALA	0	0.076	0.042	10.494	0.125	0.125	0.000	0.000	0.000	0.000
10	A	50	ASN	0	0.071	0.026	11.892	0.082	0.082	0.000	0.000	0.000	0.000
11	A	51	ASN	0	-0.099	-0.061	10.759	0.128	0.128	0.000	0.000	0.000	0.000
12	A	52	PHE	0	0.018	0.007	13.882	0.048	0.048	0.000	0.000	0.000	0.000
13	A	53	ILE	0	0.038	0.033	16.319	0.044	0.044	0.000	0.000	0.000	0.000
14	A	54	LYS	1	0.883	0.926	15.237	0.416	0.416	0.000	0.000	0.000	0.000
15	A	55	ALA	0	-0.060	-0.032	17.925	0.030	0.030	0.000	0.000	0.000	0.000
16	A	56	CYS	0	-0.030	-0.014	19.672	0.030	0.030	0.000	0.000	0.000	0.000
17	A	57	LEU	0	0.024	0.019	21.592	0.022	0.022	0.000	0.000	0.000	0.000
18	A	58	ILE	0	-0.012	-0.017	20.602	0.016	0.016	0.000	0.000	0.000	0.000
19	A	59	ARG	1	0.778	0.875	23.821	0.260	0.260	0.000	0.000	0.000	0.000
20	A	60	LEU	0	-0.009	0.009	25.442	0.012	0.012	0.000	0.000	0.000	0.000
21	A	61	TYR	0	-0.010	0.002	27.238	0.018	0.018	0.000	0.000	0.000	0.000
22	A	62	THR	0	-0.086	-0.048	27.001	0.001	0.001	0.000	0.000	0.000	0.000
23	A	63	LYS	1	0.843	0.907	29.639	0.122	0.122	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.959	0.969	31.829	0.150	0.150	0.000	0.000	0.000	0.000
25	A	65	GLY	0	-0.042	-0.026	32.557	0.009	0.009	0.000	0.000	0.000	0.000
26	A	66	ASP	-1	-0.762	-0.856	30.914	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	67	SER	0	-0.079	-0.047	31.850	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	68	VAL	0	-0.001	-0.005	26.337	0.004	0.004	0.000	0.000	0.000	0.000
29	A	69	LEU	0	0.008	0.009	28.577	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	70	ASP	-1	-0.778	-0.854	21.921	-0.243	-0.243	0.000	0.000	0.000	0.000
31	A	71	LEU	0	0.042	0.011	24.588	0.000	0.000	0.000	0.000	0.000	0.000
32	A	72	GLY	0	0.029	0.024	21.698	0.000	0.000	0.000	0.000	0.000	0.000
33	A	73	CYS	0	-0.054	-0.006	19.832	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	74	GLY	0	0.058	0.033	17.104	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	75	LYS	1	0.861	0.904	13.612	0.291	0.291	0.000	0.000	0.000	0.000
36	A	76	GLY	0	0.022	0.008	16.970	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	77	GLY	0	-0.036	-0.017	15.093	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	78	ASP	-1	-0.745	-0.854	15.737	-0.457	-0.457	0.000	0.000	0.000	0.000
39	A	79	LEU	0	0.007	0.024	18.424	0.017	0.017	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.003	-0.017	17.603	0.015	0.015	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.756	0.870	14.483	0.530	0.530	0.000	0.000	0.000	0.000
42	A	82	TYR	0	0.061	0.003	20.436	0.018	0.018	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.829	-0.890	22.982	-0.220	-0.220	0.000	0.000	0.000	0.000
44	A	84	ARG	1	0.876	0.943	17.126	0.466	0.466	0.000	0.000	0.000	0.000
45	A	85	ALA	0	0.050	0.045	24.647	0.011	0.011	0.000	0.000	0.000	0.000
46	A	86	GLY	0	-0.033	-0.002	27.025	0.017	0.017	0.000	0.000	0.000	0.000
47	A	87	ILE	0	-0.018	-0.003	26.916	0.015	0.015	0.000	0.000	0.000	0.000
48	A	88	GLY	0	0.015	0.006	30.032	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	89	GLU	-1	-0.893	-0.942	31.043	-0.115	-0.115	0.000	0.000	0.000	0.000
50	A	90	TYR	0	-0.037	-0.042	22.073	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	91	TYR	0	0.037	0.005	28.112	0.005	0.005	0.000	0.000	0.000	0.000
52	A	92	GLY	0	0.020	0.022	24.717	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	93	VAL	0	-0.012	-0.022	25.245	0.012	0.012	0.000	0.000	0.000	0.000
54	A	94	ASP	-1	-0.799	-0.918	20.848	-0.166	-0.166	0.000	0.000	0.000	0.000
55	A	95	ILE	0	0.054	0.030	23.302	0.007	0.007	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.005	0.010	20.936	0.012	0.012	0.000	0.000	0.000	0.000
57	A	97	GLU	-1	-0.888	-0.964	22.504	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	98	VAL	0	0.014	0.004	18.528	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	99	SER	0	-0.009	-0.001	18.505	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	100	ILE	0	0.031	0.009	19.514	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	101	ASN	0	-0.059	-0.033	20.251	0.002	0.002	0.000	0.000	0.000	0.000
62	A	102	ASP	-1	-0.775	-0.875	16.368	-0.257	-0.257	0.000	0.000	0.000	0.000
63	A	103	ALA	0	-0.021	0.001	19.117	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	104	ARG	1	0.909	0.944	20.374	0.123	0.123	0.000	0.000	0.000	0.000
65	A	105	VAL	0	-0.011	0.015	19.669	0.011	0.011	0.000	0.000	0.000	0.000
66	A	106	ARG	1	0.963	0.984	15.060	0.519	0.519	0.000	0.000	0.000	0.000
67	A	107	ALA	0	0.022	-0.001	19.683	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	108	ARG	1	0.879	0.945	23.032	0.190	0.190	0.000	0.000	0.000	0.000
69	A	109	ASN	0	-0.032	-0.012	20.847	0.020	0.020	0.000	0.000	0.000	0.000
70	A	110	MET	0	-0.040	-0.010	20.721	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	111	LYS	1	0.974	0.992	22.532	0.330	0.330	0.000	0.000	0.000	0.000
72	A	112	ARG	1	0.826	0.887	24.311	0.186	0.186	0.000	0.000	0.000	0.000
73	A	113	ARG	1	0.836	0.894	26.662	0.230	0.230	0.000	0.000	0.000	0.000
74	A	114	PHE	0	0.008	0.031	23.743	0.009	0.009	0.000	0.000	0.000	0.000
75	A	115	LYS	1	0.890	0.928	29.263	0.109	0.109	0.000	0.000	0.000	0.000
76	A	116	VAL	0	-0.025	-0.016	25.785	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	117	PHE	0	0.001	0.010	28.449	0.009	0.009	0.000	0.000	0.000	0.000
78	A	118	PHE	0	0.035	0.002	22.685	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	119	ARG	1	0.839	0.931	27.603	0.091	0.091	0.000	0.000	0.000	0.000
80	A	120	ALA	0	0.042	0.022	26.952	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	121	GLN	0	-0.004	-0.017	27.810	0.008	0.008	0.000	0.000	0.000	0.000
82	A	122	ASP	-1	-0.782	-0.882	27.991	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	123	SER	0	0.012	0.007	27.730	0.000	0.000	0.000	0.000	0.000	0.000
84	A	124	TYR	0	-0.046	-0.032	24.028	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	125	GLY	0	0.106	0.050	30.508	0.004	0.004	0.000	0.000	0.000	0.000
86	A	126	ARG	1	0.907	0.958	32.515	0.042	0.042	0.000	0.000	0.000	0.000
87	A	127	HIS	0	0.042	0.035	34.126	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	128	MET	0	-0.031	-0.004	31.009	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.875	-0.945	35.248	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	130	LEU	0	-0.048	-0.031	31.845	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	131	GLY	0	0.013	0.022	36.350	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	132	LYS	1	0.798	0.896	34.623	0.111	0.111	0.000	0.000	0.000	0.000
93	A	133	GLU	-1	-0.828	-0.922	36.688	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	134	PHE	0	-0.040	-0.039	32.145	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	135	ASP	-1	-0.818	-0.884	33.087	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	136	VAL	0	0.004	0.003	28.169	0.002	0.002	0.000	0.000	0.000	0.000
97	A	137	ILE	0	-0.008	0.004	28.327	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	138	SER	0	-0.033	-0.019	22.890	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	139	SER	0	-0.018	-0.024	23.129	0.011	0.011	0.000	0.000	0.000	0.000
100	A	140	GLN	0	-0.027	-0.016	18.691	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	141	PHE	0	-0.022	-0.013	15.256	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	142	SER	0	0.016	0.009	18.586	0.005	0.005	0.000	0.000	0.000	0.000
103	A	143	PHE	0	0.051	0.015	21.273	0.016	0.016	0.000	0.000	0.000	0.000
104	A	144	HIS	0	0.004	-0.006	19.750	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	145	TYR	0	-0.051	-0.046	18.877	0.002	0.002	0.000	0.000	0.000	0.000
106	A	146	ALA	0	-0.006	-0.001	25.098	0.008	0.008	0.000	0.000	0.000	0.000
107	A	147	PHE	0	-0.027	-0.020	27.838	0.004	0.004	0.000	0.000	0.000	0.000
108	A	148	SER	0	-0.020	0.012	28.725	0.007	0.007	0.000	0.000	0.000	0.000
109	A	149	THR	0	0.010	-0.010	30.111	0.005	0.005	0.000	0.000	0.000	0.000
110	A	150	SER	0	-0.010	-0.022	33.921	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	151	GLU	-1	-0.812	-0.897	36.601	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	152	SER	0	-0.057	-0.029	31.166	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	153	LEU	0	0.016	0.021	31.252	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.815	-0.896	33.473	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	155	ILE	0	0.005	0.004	34.773	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	156	ALA	0	0.007	0.015	30.811	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	157	GLN	0	-0.065	-0.032	32.851	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	158	ARG	1	0.822	0.896	34.536	0.038	0.038	0.000	0.000	0.000	0.000
119	A	159	ASN	0	-0.041	-0.049	32.630	0.001	0.001	0.000	0.000	0.000	0.000
120	A	160	ILE	0	-0.016	0.008	29.696	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	161	ALA	0	0.025	0.012	33.481	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	162	ARG	1	0.859	0.931	37.034	0.061	0.061	0.000	0.000	0.000	0.000
123	A	163	HIS	0	0.005	0.003	34.013	0.001	0.001	0.000	0.000	0.000	0.000
124	A	164	LEU	0	-0.025	0.009	32.923	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	165	ARG	1	0.917	0.951	35.586	0.106	0.106	0.000	0.000	0.000	0.000
126	A	166	PRO	0	0.020	0.001	38.044	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	167	GLY	0	0.012	0.020	39.303	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	168	GLY	0	0.014	0.021	35.471	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	169	TYR	0	-0.007	-0.016	31.008	0.007	0.007	0.000	0.000	0.000	0.000
130	A	170	PHE	0	0.006	-0.009	27.177	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	171	ILE	0	0.014	0.016	24.392	0.004	0.004	0.000	0.000	0.000	0.000
132	A	172	MET	0	-0.020	-0.014	23.679	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	173	THR	0	-0.002	-0.017	19.545	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	174	VAL	0	0.000	0.002	20.912	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	175	PRO	0	0.027	0.008	19.276	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	176	SER	0	-0.024	-0.021	21.330	0.010	0.010	0.000	0.000	0.000	0.000
137	A	177	ARG	1	0.844	0.894	24.213	0.012	0.012	0.000	0.000	0.000	0.000
138	A	178	ASP	-1	-0.811	-0.895	26.729	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	179	VAL	0	-0.004	-0.004	22.566	0.010	0.010	0.000	0.000	0.000	0.000
140	A	180	ILE	0	-0.004	0.001	21.488	0.014	0.014	0.000	0.000	0.000	0.000
141	A	181	LEU	0	0.032	0.008	24.335	0.016	0.016	0.000	0.000	0.000	0.000
142	A	182	GLU	-1	-0.856	-0.920	27.180	0.024	0.024	0.000	0.000	0.000	0.000
143	A	183	ARG	1	0.799	0.887	17.987	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	184	TYR	0	0.010	-0.007	25.236	0.013	0.013	0.000	0.000	0.000	0.000
145	A	185	LYS	1	0.867	0.919	27.306	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	186	GLN	0	-0.048	-0.013	26.556	0.008	0.008	0.000	0.000	0.000	0.000
147	A	187	GLY	0	0.013	0.017	27.504	0.008	0.008	0.000	0.000	0.000	0.000
148	A	188	ARG	1	0.790	0.873	21.515	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	189	MET	0	0.005	0.012	21.738	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	190	SER	0	-0.027	-0.019	17.804	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	191	ASN	0	-0.058	-0.024	13.979	0.032	0.032	0.000	0.000	0.000	0.000
152	A	192	ASP	-1	-0.857	-0.929	11.698	0.628	0.628	0.000	0.000	0.000	0.000
153	A	193	PHE	0	-0.045	-0.026	7.586	0.185	0.185	0.000	0.000	0.000	0.000
154	A	194	TYR	0	-0.036	-0.018	10.937	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	195	LYS	1	0.902	0.934	13.704	-0.203	-0.203	0.000	0.000	0.000	0.000
156	A	196	ILE	0	0.002	0.007	17.218	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	197	GLU	-1	-0.902	-0.942	20.239	0.188	0.188	0.000	0.000	0.000	0.000
158	A	198	LEU	0	0.017	0.006	23.625	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	199	GLU	-1	-0.774	-0.896	27.003	0.040	0.040	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.786	0.875	30.344	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	201	MET	0	0.040	0.022	33.133	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	202	GLU	-1	-0.835	-0.919	36.265	0.060	0.060	0.000	0.000	0.000	0.000
163	A	203	ASP	-1	-0.884	-0.933	39.809	0.034	0.034	0.000	0.000	0.000	0.000
164	A	204	VAL	0	-0.015	0.010	35.065	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	205	PRO	0	-0.039	-0.027	36.796	0.003	0.003	0.000	0.000	0.000	0.000
166	A	206	MET	0	0.023	0.012	31.857	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	207	GLU	-1	-0.856	-0.928	32.732	0.006	0.006	0.000	0.000	0.000	0.000
168	A	208	SER	0	-0.036	-0.011	34.818	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	209	VAL	0	-0.033	0.017	29.706	0.000	0.000	0.000	0.000	0.000	0.000
170	A	210	ARG	1	0.794	0.873	30.834	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	211	GLU	-1	-0.901	-0.936	27.040	0.027	0.027	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.062	-0.045	20.210	0.003	0.003	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.928	0.967	21.515	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	214	PHE	0	0.017	-0.003	14.007	0.006	0.006	0.000	0.000	0.000	0.000
175	A	215	THR	0	-0.041	-0.018	13.626	0.015	0.015	0.000	0.000	0.000	0.000
176	A	216	LEU	0	-0.024	0.002	9.394	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	217	LEU	0	0.032	0.015	6.496	0.029	0.029	0.000	0.000	0.000	0.000
178	A	218	ASP	-1	-0.872	-0.937	3.750	3.233	3.539	0.016	-0.177	-0.145	-0.001
179	A	219	SER	0	-0.048	-0.018	6.545	-0.446	-0.446	0.000	0.000	0.000	0.000
180	A	220	VAL	0	0.026	0.019	9.606	0.080	0.080	0.000	0.000	0.000	0.000
181	A	221	ASN	0	-0.005	-0.024	12.230	0.041	0.041	0.000	0.000	0.000	0.000
182	A	222	ASN	0	-0.007	0.007	15.620	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	223	CYS	0	-0.043	-0.009	17.481	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	224	ILE	0	0.029	0.016	19.487	0.005	0.005	0.000	0.000	0.000	0.000
185	A	225	GLU	-1	-0.769	-0.846	19.192	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	226	TYR	0	0.035	0.013	23.183	0.011	0.011	0.000	0.000	0.000	0.000
187	A	227	PHE	0	-0.005	-0.008	25.185	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	228	VAL	0	0.009	-0.001	25.434	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.840	-0.908	28.162	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	230	PHE	0	0.053	-0.007	28.789	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	231	THR	0	0.019	0.017	31.938	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	232	ARG	1	0.932	0.956	35.246	0.023	0.023	0.000	0.000	0.000	0.000
193	A	233	MET	0	-0.029	0.014	28.928	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	234	VAL	0	-0.002	-0.015	33.773	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.807	-0.881	35.742	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	236	GLY	0	-0.005	0.000	37.654	0.001	0.001	0.000	0.000	0.000	0.000
197	A	237	PHE	0	0.005	-0.012	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	238	LYS	1	0.952	0.991	37.222	0.053	0.053	0.000	0.000	0.000	0.000
199	A	239	ARG	1	0.771	0.863	40.302	0.035	0.035	0.000	0.000	0.000	0.000
200	A	240	LEU	0	-0.021	-0.005	37.825	0.001	0.001	0.000	0.000	0.000	0.000
201	A	241	GLY	0	-0.003	0.012	40.288	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	242	LEU	0	-0.018	-0.007	34.179	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	243	SER	0	-0.047	-0.039	37.195	0.006	0.006	0.000	0.000	0.000	0.000
204	A	244	LEU	0	-0.008	0.000	31.261	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	245	VAL	0	-0.067	-0.039	32.150	0.004	0.004	0.000	0.000	0.000	0.000
206	A	246	GLU	-1	-0.842	-0.922	27.985	-0.122	-0.122	0.000	0.000	0.000	0.000
207	A	247	ARG	1	0.734	0.824	27.825	0.061	0.061	0.000	0.000	0.000	0.000
208	A	248	LYS	1	0.862	0.957	25.404	0.138	0.138	0.000	0.000	0.000	0.000
209	A	249	GLY	0	0.083	0.051	23.605	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	250	PHE	0	-0.017	-0.023	16.020	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	251	ILE	0	0.001	0.007	17.527	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	252	ASP	-1	-0.837	-0.917	20.550	-0.113	-0.113	0.000	0.000	0.000	0.000
213	A	253	PHE	0	-0.004	-0.024	21.109	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	254	TYR	0	-0.035	-0.021	15.887	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	255	GLU	-1	-0.896	-0.956	20.209	-0.142	-0.142	0.000	0.000	0.000	0.000
216	A	256	ASP	-1	-0.867	-0.916	22.655	-0.127	-0.127	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.810	-0.897	22.689	-0.180	-0.180	0.000	0.000	0.000	0.000
218	A	258	GLY	0	0.024	0.014	21.526	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	259	ARG	1	0.838	0.914	22.233	0.133	0.133	0.000	0.000	0.000	0.000
220	A	260	ARG	1	0.782	0.877	25.299	0.158	0.158	0.000	0.000	0.000	0.000
221	A	261	ASN	0	-0.060	-0.018	22.809	0.003	0.003	0.000	0.000	0.000	0.000
222	A	262	PRO	0	0.108	0.049	22.031	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	263	GLU	-1	-0.820	-0.911	21.503	-0.287	-0.287	0.000	0.000	0.000	0.000
224	A	264	LEU	0	-0.080	-0.047	19.504	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	265	SER	0	0.072	0.033	17.419	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	266	LYS	1	0.948	0.980	16.557	0.336	0.336	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.844	0.925	17.857	0.298	0.298	0.000	0.000	0.000	0.000
228	A	268	MET	0	-0.066	-0.020	12.532	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.012	0.019	10.351	0.063	0.063	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.021	-0.013	10.454	-0.164	-0.164	0.000	0.000	0.000	0.000
231	A	271	GLY	0	0.043	0.014	13.141	0.051	0.051	0.000	0.000	0.000	0.000
232	A	272	CYS	0	-0.030	-0.002	14.382	0.056	0.056	0.000	0.000	0.000	0.000
233	A	273	LEU	0	-0.003	0.006	12.218	-0.088	-0.088	0.000	0.000	0.000	0.000
234	A	274	THR	0	0.029	-0.013	12.327	0.075	0.075	0.000	0.000	0.000	0.000
235	A	275	ARG	1	0.975	0.992	14.894	-0.059	-0.059	0.000	0.000	0.000	0.000
236	A	276	GLU	-1	-0.813	-0.913	13.477	0.247	0.247	0.000	0.000	0.000	0.000
237	A	277	GLU	-1	-0.769	-0.853	9.237	-0.381	-0.381	0.000	0.000	0.000	0.000
238	A	278	SER	0	-0.020	-0.037	12.599	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	279	GLU	-1	-0.828	-0.884	15.955	0.103	0.103	0.000	0.000	0.000	0.000
240	A	280	VAL	0	0.002	0.018	11.317	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	281	VAL	0	-0.002	-0.007	12.852	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	282	GLY	0	0.005	-0.011	15.045	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	283	ILE	0	-0.020	0.002	15.696	0.028	0.028	0.000	0.000	0.000	0.000
244	A	284	TYR	0	-0.042	-0.012	14.453	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	285	GLU	-1	-0.765	-0.838	19.764	-0.076	-0.076	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.020	-0.014	21.832	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	287	VAL	0	-0.004	0.001	23.765	0.016	0.016	0.000	0.000	0.000	0.000
248	A	288	VAL	0	-0.025	-0.006	26.850	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	289	PHE	0	0.051	0.021	29.357	0.011	0.011	0.000	0.000	0.000	0.000
250	A	290	ARG	1	0.858	0.919	32.605	0.086	0.086	0.000	0.000	0.000	0.000
251	A	291	LYS	1	0.846	0.944	35.432	0.080	0.080	0.000	0.000	0.000	0.000
252	A	292	LEU	0	-0.014	-0.011	38.114	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:SER)