FMO DATABASE

FMODB ID: V2171

Calculation Name: 2P5T-B-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P5T

Chain ID: B

ChEMBL ID:

UniProt ID: Q97QZ2

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3153352.158758
FMO2-HF: Nuclear repulsion	3056001.180828
FMO2-HF: Total energy	-97350.977929
FMO2-MP2: Total energy	-97640.235989

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(B:2:ACE )

Summations of interaction energy for fragment #1(B:2:ACE )

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.
-0.676	-0.019	-0.004	-0.323	-0.329	0

Interaction energy analysis for fragmet #1(B:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / 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].
3	B	4	GLN	0	0.028	0.026	3.867	0.771	1.428	-0.004	-0.323	-0.329
4	B	5	ASP	-1	-0.894	-0.932	5.836	-0.274	-0.274	0.000	0.000	0.000
5	B	6	TYR	0	-0.074	-0.048	7.307	0.211	0.211	0.000	0.000	0.000
6	B	7	THR	0	-0.012	-0.004	9.112	-0.024	-0.024	0.000	0.000	0.000
7	B	8	ASP	-1	-0.833	-0.950	11.395	0.022	0.022	0.000	0.000	0.000
8	B	9	SER	0	-0.096	-0.050	14.731	-0.012	-0.012	0.000	0.000	0.000
9	B	10	GLU	-1	-0.798	-0.900	10.197	0.358	0.358	0.000	0.000	0.000
10	B	11	PHE	0	0.026	0.023	14.618	-0.017	-0.017	0.000	0.000	0.000
11	B	12	LYS	1	0.954	0.966	16.709	-0.083	-0.083	0.000	0.000	0.000
12	B	13	HIS	0	0.000	0.027	16.960	-0.012	-0.012	0.000	0.000	0.000
13	B	14	ALA	0	-0.003	-0.013	17.336	-0.008	-0.008	0.000	0.000	0.000
14	B	15	LEU	0	0.011	0.013	19.300	-0.012	-0.012	0.000	0.000	0.000
15	B	16	ALA	0	-0.007	-0.009	21.811	-0.006	-0.006	0.000	0.000	0.000
16	B	17	ARG	1	0.932	0.969	17.875	-0.097	-0.097	0.000	0.000	0.000
17	B	18	ASN	0	0.036	-0.023	21.330	-0.002	-0.002	0.000	0.000	0.000
18	B	19	LEU	0	0.000	0.010	24.897	-0.006	-0.006	0.000	0.000	0.000
19	B	20	ARG	1	0.941	0.975	27.336	-0.048	-0.048	0.000	0.000	0.000
20	B	21	SER	0	-0.068	-0.047	25.828	-0.001	-0.001	0.000	0.000	0.000
21	B	22	LEU	0	-0.006	-0.005	26.933	-0.002	-0.002	0.000	0.000	0.000
22	B	23	THR	0	0.013	0.011	30.460	-0.003	-0.003	0.000	0.000	0.000
23	B	24	ARG	1	0.881	0.937	31.635	-0.028	-0.028	0.000	0.000	0.000
24	B	25	GLY	0	-0.009	0.002	34.504	-0.002	-0.002	0.000	0.000	0.000
25	B	26	LYS	1	0.831	0.940	34.911	-0.003	-0.003	0.000	0.000	0.000
26	B	27	LYS	1	0.913	0.937	38.442	-0.008	-0.008	0.000	0.000	0.000
27	B	28	SER	0	-0.017	0.008	39.687	-0.002	-0.002	0.000	0.000	0.000
28	B	29	SER	0	0.011	-0.001	40.869	0.000	0.000	0.000	0.000	0.000
29	B	30	LYS	1	0.943	0.961	42.943	-0.003	-0.003	0.000	0.000	0.000
30	B	31	GLN	0	-0.010	0.001	45.630	-0.001	-0.001	0.000	0.000	0.000
31	B	32	PRO	0	-0.004	0.024	40.306	0.000	0.000	0.000	0.000	0.000
32	B	33	ILE	0	0.056	0.030	41.304	-0.001	-0.001	0.000	0.000	0.000
33	B	34	ALA	0	-0.048	-0.019	37.052	0.000	0.000	0.000	0.000	0.000
34	B	35	ILE	0	-0.002	0.000	37.628	-0.001	-0.001	0.000	0.000	0.000
35	B	36	LEU	0	-0.010	-0.002	34.098	-0.002	-0.002	0.000	0.000	0.000
36	B	37	LEU	0	-0.010	0.019	33.410	0.001	0.001	0.000	0.000	0.000
37	B	38	GLY	0	0.013	-0.002	34.573	-0.004	-0.004	0.000	0.000	0.000
38	B	39	GLY	0	0.018	-0.006	36.300	0.003	0.003	0.000	0.000	0.000
39	B	40	GLN	0	-0.063	-0.041	35.035	0.000	0.000	0.000	0.000	0.000
40	B	41	SER	0	0.012	0.008	30.855	0.002	0.002	0.000	0.000	0.000
41	B	42	GLY	0	0.005	0.024	32.887	0.003	0.003	0.000	0.000	0.000
42	B	43	ALA	0	0.043	0.021	34.785	0.003	0.003	0.000	0.000	0.000
43	B	44	GLY	0	0.009	0.008	36.013	0.003	0.003	0.000	0.000	0.000
44	B	45	LYS	1	1.028	1.002	31.468	0.053	0.053	0.000	0.000	0.000
45	B	46	THR	0	0.001	0.002	33.184	0.002	0.002	0.000	0.000	0.000
46	B	47	THR	0	-0.033	-0.014	35.725	0.004	0.004	0.000	0.000	0.000
47	B	48	ILE	0	0.033	0.006	38.035	0.003	0.003	0.000	0.000	0.000
48	B	49	HIS	0	0.008	0.011	32.191	0.005	0.005	0.000	0.000	0.000
49	B	50	ARG	1	0.898	0.953	37.447	0.016	0.016	0.000	0.000	0.000
50	B	51	ILE	0	-0.037	-0.001	40.284	0.002	0.002	0.000	0.000	0.000
51	B	52	LYS	1	0.928	0.950	39.637	0.017	0.017	0.000	0.000	0.000
52	B	53	GLN	0	0.012	0.015	36.617	0.004	0.004	0.000	0.000	0.000
53	B	54	LYS	1	0.923	0.959	40.392	0.009	0.009	0.000	0.000	0.000
54	B	55	GLU	-1	-0.919	-0.962	43.939	-0.011	-0.011	0.000	0.000	0.000
55	B	56	PHE	0	-0.001	0.005	41.696	0.001	0.001	0.000	0.000	0.000
56	B	57	GLN	0	-0.038	-0.015	43.543	0.002	0.002	0.000	0.000	0.000
57	B	58	GLY	0	-0.002	0.008	40.214	0.002	0.002	0.000	0.000	0.000
58	B	59	ASN	0	-0.007	-0.011	39.144	0.002	0.002	0.000	0.000	0.000
59	B	60	ILE	0	0.025	0.005	36.933	-0.001	-0.001	0.000	0.000	0.000
60	B	61	VAL	0	-0.034	-0.011	31.684	0.001	0.001	0.000	0.000	0.000
61	B	62	ILE	0	-0.003	0.006	30.760	-0.002	-0.002	0.000	0.000	0.000
62	B	63	ILE	0	-0.024	-0.016	27.058	0.003	0.003	0.000	0.000	0.000
63	B	64	ASP	-1	-0.795	-0.916	26.525	-0.052	-0.052	0.000	0.000	0.000
64	B	65	GLY	0	-0.031	-0.022	24.048	-0.001	-0.001	0.000	0.000	0.000
65	B	66	ASP	-1	-0.871	-0.933	22.250	-0.090	-0.090	0.000	0.000	0.000
66	B	67	SER	0	-0.036	-0.021	21.521	-0.002	-0.002	0.000	0.000	0.000
67	B	68	PHE	0	-0.055	-0.034	20.182	0.008	0.008	0.000	0.000	0.000
68	B	69	ARG	1	0.898	0.948	17.262	0.141	0.141	0.000	0.000	0.000
69	B	70	SER	0	0.032	0.008	15.580	-0.010	-0.010	0.000	0.000	0.000
70	B	71	GLN	0	-0.075	-0.026	15.291	0.024	0.024	0.000	0.000	0.000
71	B	72	HIS	0	0.030	0.032	9.076	0.080	0.080	0.000	0.000	0.000
72	B	73	PRO	0	-0.028	-0.020	9.710	-0.003	-0.003	0.000	0.000	0.000
73	B	74	HIS	1	0.921	0.962	6.283	-0.391	-0.391	0.000	0.000	0.000
74	B	75	TYR	0	0.042	0.030	8.331	-0.135	-0.135	0.000	0.000	0.000
75	B	76	LEU	0	0.009	0.004	10.554	-0.058	-0.058	0.000	0.000	0.000
76	B	77	GLU	-1	-0.908	-0.962	5.643	0.276	0.276	0.000	0.000	0.000
77	B	78	LEU	0	-0.002	-0.001	7.593	-0.098	-0.098	0.000	0.000	0.000
78	B	79	GLN	0	-0.023	-0.004	9.592	0.025	0.025	0.000	0.000	0.000
79	B	80	GLN	0	-0.103	-0.045	10.474	0.034	0.034	0.000	0.000	0.000
80	B	81	GLU	-1	-0.888	-0.952	8.303	-1.125	-1.125	0.000	0.000	0.000
81	B	82	TYR	0	-0.044	-0.014	9.910	0.146	0.146	0.000	0.000	0.000
82	B	83	GLY	0	0.005	0.002	13.878	0.039	0.039	0.000	0.000	0.000
83	B	84	LYS	1	0.944	0.962	16.995	0.180	0.180	0.000	0.000	0.000
84	B	85	ASP	-1	-0.928	-0.949	16.699	-0.233	-0.233	0.000	0.000	0.000
85	B	86	SER	0	0.069	0.036	13.473	-0.033	-0.033	0.000	0.000	0.000
86	B	87	VAL	0	-0.042	-0.011	14.549	0.001	0.001	0.000	0.000	0.000
87	B	88	GLU	-1	-0.875	-0.962	16.946	-0.205	-0.205	0.000	0.000	0.000
88	B	89	TYR	0	0.005	0.017	10.266	-0.030	-0.030	0.000	0.000	0.000
89	B	90	THR	0	-0.014	-0.012	12.840	0.035	0.035	0.000	0.000	0.000
90	B	91	LYS	1	0.868	0.935	14.973	0.141	0.141	0.000	0.000	0.000
91	B	92	ASP	-1	-0.865	-0.927	14.339	-0.186	-0.186	0.000	0.000	0.000
92	B	93	PHE	0	0.023	0.015	14.044	0.033	0.033	0.000	0.000	0.000
93	B	94	ALA	0	-0.027	-0.027	16.100	0.028	0.028	0.000	0.000	0.000
94	B	95	GLY	0	-0.009	-0.011	19.244	0.018	0.018	0.000	0.000	0.000
95	B	96	LYS	1	1.055	1.022	18.674	0.103	0.103	0.000	0.000	0.000
96	B	97	MET	0	0.008	0.033	18.753	0.020	0.020	0.000	0.000	0.000
97	B	98	VAL	0	-0.009	-0.012	21.437	0.010	0.010	0.000	0.000	0.000
98	B	99	GLU	-1	-0.928	-0.954	23.649	-0.047	-0.047	0.000	0.000	0.000
99	B	100	SER	0	-0.006	0.000	22.835	0.009	0.009	0.000	0.000	0.000
100	B	101	LEU	0	-0.043	-0.018	24.518	0.008	0.008	0.000	0.000	0.000
101	B	102	VAL	0	0.046	0.023	27.155	0.004	0.004	0.000	0.000	0.000
102	B	103	THR	0	-0.008	0.011	28.152	0.003	0.003	0.000	0.000	0.000
103	B	104	LYS	1	0.950	0.971	28.694	-0.013	-0.013	0.000	0.000	0.000
104	B	105	LEU	0	0.009	-0.007	30.025	0.003	0.003	0.000	0.000	0.000
105	B	106	SER	0	-0.010	-0.021	32.723	0.001	0.001	0.000	0.000	0.000
106	B	107	SER	0	-0.076	-0.048	33.370	0.000	0.000	0.000	0.000	0.000
107	B	108	LEU	0	-0.087	-0.043	32.843	0.002	0.002	0.000	0.000	0.000
108	B	109	GLY	0	0.056	0.051	36.547	0.001	0.001	0.000	0.000	0.000
109	B	110	TYR	0	0.012	0.010	34.688	0.002	0.002	0.000	0.000	0.000
110	B	111	ASN	0	0.057	0.049	37.681	-0.003	-0.003	0.000	0.000	0.000
111	B	112	LEU	0	-0.035	-0.013	32.973	0.001	0.001	0.000	0.000	0.000
112	B	113	LEU	0	0.011	0.016	34.512	-0.001	-0.001	0.000	0.000	0.000
113	B	114	ILE	0	0.000	-0.014	30.320	0.000	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.792	-0.919	29.327	-0.040	-0.040	0.000	0.000	0.000
115	B	116	GLY	0	0.003	0.012	29.987	-0.004	-0.004	0.000	0.000	0.000
116	B	117	THR	0	-0.067	-0.041	28.374	-0.004	-0.004	0.000	0.000	0.000
117	B	118	LEU	0	0.047	0.007	30.895	-0.002	-0.002	0.000	0.000	0.000
118	B	119	ARG	1	0.954	1.003	26.641	0.097	0.097	0.000	0.000	0.000
119	B	120	THR	0	-0.002	-0.006	30.861	-0.004	-0.004	0.000	0.000	0.000
120	B	121	VAL	0	0.024	0.010	33.371	0.003	0.003	0.000	0.000	0.000
121	B	122	ASP	-1	-0.889	-0.947	32.133	-0.064	-0.064	0.000	0.000	0.000
122	B	123	VAL	0	0.021	0.009	28.345	0.004	0.004	0.000	0.000	0.000
123	B	124	PRO	0	0.036	0.049	31.460	0.004	0.004	0.000	0.000	0.000
124	B	125	LYS	1	0.997	1.017	34.190	0.044	0.044	0.000	0.000	0.000
125	B	126	LYS	1	0.929	0.942	32.472	0.050	0.050	0.000	0.000	0.000
126	B	127	THR	0	-0.017	-0.037	31.782	0.002	0.002	0.000	0.000	0.000
127	B	128	ALA	0	0.044	0.001	33.570	0.004	0.004	0.000	0.000	0.000
128	B	129	GLN	0	-0.008	0.002	36.957	0.002	0.002	0.000	0.000	0.000
129	B	130	LEU	0	-0.016	-0.006	32.052	0.003	0.003	0.000	0.000	0.000
130	B	131	LEU	0	-0.039	-0.012	34.455	0.003	0.003	0.000	0.000	0.000
131	B	132	LYS	1	1.021	1.008	37.141	0.020	0.020	0.000	0.000	0.000
132	B	133	ASN	0	-0.032	-0.011	38.685	0.001	0.001	0.000	0.000	0.000
133	B	134	LYS	1	0.842	0.935	33.394	0.012	0.012	0.000	0.000	0.000
134	B	135	GLY	0	-0.009	0.014	39.661	0.002	0.002	0.000	0.000	0.000
135	B	136	TYR	0	-0.099	-0.066	37.281	0.001	0.001	0.000	0.000	0.000
136	B	137	GLU	-1	-0.840	-0.912	41.756	-0.013	-0.013	0.000	0.000	0.000
137	B	138	VAL	0	-0.029	-0.030	38.576	0.000	0.000	0.000	0.000	0.000
138	B	139	GLN	0	-0.040	-0.032	40.990	-0.001	-0.001	0.000	0.000	0.000
139	B	140	LEU	0	-0.022	-0.003	38.806	-0.002	-0.002	0.000	0.000	0.000
140	B	141	ALA	0	-0.009	-0.014	39.508	0.002	0.002	0.000	0.000	0.000
141	B	142	LEU	0	0.009	0.000	39.144	-0.003	-0.003	0.000	0.000	0.000
142	B	143	ILE	0	-0.028	-0.006	37.669	0.002	0.002	0.000	0.000	0.000
143	B	144	ALA	0	-0.005	-0.006	40.338	-0.003	-0.003	0.000	0.000	0.000
144	B	145	THR	0	-0.011	-0.018	41.595	0.002	0.002	0.000	0.000	0.000
145	B	146	LYS	1	0.860	0.918	43.147	0.026	0.026	0.000	0.000	0.000
146	B	147	PRO	0	0.007	-0.005	40.826	-0.001	-0.001	0.000	0.000	0.000
147	B	148	GLU	-1	-0.908	-0.932	40.050	-0.044	-0.044	0.000	0.000	0.000
148	B	149	LEU	0	0.031	0.012	40.369	-0.001	-0.001	0.000	0.000	0.000
149	B	150	SER	0	-0.038	-0.005	36.744	0.000	0.000	0.000	0.000	0.000
150	B	151	TYR	0	0.010	-0.012	36.060	-0.003	-0.003	0.000	0.000	0.000
151	B	152	LEU	0	0.020	0.027	36.085	-0.002	-0.002	0.000	0.000	0.000
152	B	153	SER	0	-0.023	-0.025	36.089	0.001	0.001	0.000	0.000	0.000
153	B	154	THR	0	-0.045	-0.057	30.862	0.001	0.001	0.000	0.000	0.000
154	B	155	LEU	0	0.002	0.002	31.707	-0.004	-0.004	0.000	0.000	0.000
155	B	156	ILE	0	-0.005	0.015	33.397	0.000	0.000	0.000	0.000	0.000
156	B	157	ARG	1	0.858	0.926	29.240	0.041	0.041	0.000	0.000	0.000
157	B	158	TYR	0	-0.045	-0.032	25.903	-0.005	-0.005	0.000	0.000	0.000
158	B	159	GLU	-1	-0.861	-0.921	29.120	-0.059	-0.059	0.000	0.000	0.000
159	B	160	GLU	-1	-0.896	-0.953	30.791	-0.029	-0.029	0.000	0.000	0.000
160	B	161	LEU	0	-0.130	-0.088	24.128	0.003	0.003	0.000	0.000	0.000
161	B	162	TYR	0	0.001	0.015	25.271	-0.008	-0.008	0.000	0.000	0.000
162	B	163	ILE	0	0.018	0.027	27.188	0.002	0.002	0.000	0.000	0.000
163	B	164	ILE	0	-0.100	-0.040	24.205	0.004	0.004	0.000	0.000	0.000
164	B	165	ASN	0	0.008	0.008	19.420	-0.003	-0.003	0.000	0.000	0.000
165	B	166	PRO	0	0.043	0.016	22.994	-0.008	-0.008	0.000	0.000	0.000
166	B	167	ASN	0	-0.039	-0.013	17.749	-0.014	-0.014	0.000	0.000	0.000
167	B	168	GLN	0	-0.033	-0.032	18.683	0.013	0.013	0.000	0.000	0.000
168	B	169	NME	0	0.021	0.019	19.955	-0.006	-0.006	0.000	0.000	0.000
169	B	175	ACE	0	0.036	0.011	27.111	-0.001	-0.001	0.000	0.000	0.000
170	B	176	HIS	0	0.010	-0.011	26.980	0.003	0.003	0.000	0.000	0.000
171	B	177	HIS	0	-0.003	0.005	25.546	0.004	0.004	0.000	0.000	0.000
172	B	178	ASP	-1	-0.710	-0.855	30.484	-0.053	-0.053	0.000	0.000	0.000
173	B	179	PHE	0	0.004	0.023	33.691	0.004	0.004	0.000	0.000	0.000
174	B	180	ILE	0	-0.006	-0.017	31.988	-0.002	-0.002	0.000	0.000	0.000
175	B	181	VAL	0	0.013	0.013	36.484	0.002	0.002	0.000	0.000	0.000
176	B	182	ASN	0	0.025	0.007	39.997	0.004	0.004	0.000	0.000	0.000
177	B	183	HIS	0	0.069	0.040	34.721	0.004	0.004	0.000	0.000	0.000
178	B	184	LEU	0	-0.053	-0.026	37.090	0.002	0.002	0.000	0.000	0.000
179	B	185	VAL	0	0.018	0.024	39.309	0.002	0.002	0.000	0.000	0.000
180	B	186	ASP	-1	-0.907	-0.947	41.289	-0.042	-0.042	0.000	0.000	0.000
181	B	187	ASN	0	-0.066	-0.060	36.488	0.002	0.002	0.000	0.000	0.000
182	B	188	THR	0	-0.027	-0.019	40.441	0.002	0.002	0.000	0.000	0.000
183	B	189	ARG	1	0.937	0.976	42.689	0.033	0.033	0.000	0.000	0.000
184	B	190	LYS	1	0.965	0.984	42.379	0.039	0.039	0.000	0.000	0.000
185	B	191	LEU	0	-0.045	-0.026	38.239	0.001	0.001	0.000	0.000	0.000
186	B	192	GLU	-1	-0.792	-0.865	42.617	-0.024	-0.024	0.000	0.000	0.000
187	B	193	GLU	-1	-0.902	-0.957	46.123	-0.028	-0.028	0.000	0.000	0.000
188	B	194	LEU	0	-0.131	-0.067	41.991	0.001	0.001	0.000	0.000	0.000
189	B	195	ALA	0	0.006	0.008	45.243	0.001	0.001	0.000	0.000	0.000
190	B	196	ILE	0	-0.092	-0.038	39.758	0.000	0.000	0.000	0.000	0.000
191	B	197	PHE	0	-0.053	-0.034	38.439	0.000	0.000	0.000	0.000	0.000
192	B	198	GLU	-1	-0.899	-0.936	43.838	-0.015	-0.015	0.000	0.000	0.000
193	B	199	ARG	1	0.815	0.884	45.487	0.015	0.015	0.000	0.000	0.000
194	B	200	ILE	0	0.020	0.012	44.067	-0.001	-0.001	0.000	0.000	0.000
195	B	201	GLN	0	0.047	0.042	44.328	0.001	0.001	0.000	0.000	0.000
196	B	202	ILE	0	0.001	0.017	43.790	-0.002	-0.002	0.000	0.000	0.000
197	B	203	TYR	0	-0.053	-0.064	42.774	0.002	0.002	0.000	0.000	0.000
198	B	204	GLN	0	0.090	0.039	43.925	-0.003	-0.003	0.000	0.000	0.000
199	B	205	ARG	1	0.883	0.925	39.059	0.034	0.034	0.000	0.000	0.000
200	B	206	ASP	-1	-0.854	-0.844	43.814	-0.018	-0.018	0.000	0.000	0.000
201	B	207	ARG	1	0.830	0.884	43.770	0.015	0.015	0.000	0.000	0.000
202	B	208	SER	0	-0.006	-0.047	45.852	0.001	0.001	0.000	0.000	0.000
203	B	209	CYS	0	-0.065	-0.032	47.464	-0.001	-0.001	0.000	0.000	0.000
204	B	210	VAL	0	0.004	0.006	48.428	0.001	0.001	0.000	0.000	0.000
205	B	211	TYR	0	0.020	0.011	47.948	0.000	0.000	0.000	0.000	0.000
206	B	212	ASP	-1	-0.703	-0.837	48.531	-0.016	-0.016	0.000	0.000	0.000
207	B	213	SER	0	-0.010	-0.003	48.636	0.001	0.001	0.000	0.000	0.000
208	B	214	LYS	1	0.904	0.958	50.609	0.013	0.013	0.000	0.000	0.000
209	B	215	GLU	-1	-0.952	-0.964	52.593	-0.012	-0.012	0.000	0.000	0.000
210	B	216	ASN	0	-0.032	-0.023	53.011	0.000	0.000	0.000	0.000	0.000
211	B	217	THR	0	0.017	0.001	54.532	0.000	0.000	0.000	0.000	0.000
212	B	218	THR	0	-0.006	0.000	53.985	0.000	0.000	0.000	0.000	0.000
213	B	219	SER	0	-0.025	-0.016	49.635	0.000	0.000	0.000	0.000	0.000
214	B	220	ALA	0	0.023	-0.018	46.482	0.000	0.000	0.000	0.000	0.000
215	B	221	ALA	0	-0.038	-0.033	46.165	-0.001	-0.001	0.000	0.000	0.000
216	B	222	ASP	-1	-0.838	-0.919	47.147	-0.028	-0.028	0.000	0.000	0.000
217	B	223	VAL	0	0.024	0.014	49.207	0.000	0.000	0.000	0.000	0.000
218	B	224	LEU	0	-0.038	-0.016	43.040	0.000	0.000	0.000	0.000	0.000
219	B	225	GLN	0	0.012	0.002	46.821	0.000	0.000	0.000	0.000	0.000
220	B	226	GLU	-1	-0.906	-0.940	48.311	-0.024	-0.024	0.000	0.000	0.000
221	B	227	LEU	0	-0.009	0.000	46.700	0.000	0.000	0.000	0.000	0.000
222	B	228	PHE	0	-0.093	-0.032	41.450	-0.001	-0.001	0.000	0.000	0.000
223	B	229	PHE	0	-0.053	-0.055	45.226	-0.001	-0.001	0.000	0.000	0.000
224	B	230	GLY	0	0.058	0.057	49.342	0.001	0.001	0.000	0.000	0.000
225	B	231	GLU	-1	-0.942	-0.970	51.192	-0.024	-0.024	0.000	0.000	0.000
226	B	232	TRP	0	-0.030	-0.027	45.604	0.001	0.001	0.000	0.000	0.000
227	B	233	SER	0	0.017	-0.003	50.758	0.002	0.002	0.000	0.000	0.000
228	B	234	GLN	0	0.024	-0.013	52.271	-0.001	-0.001	0.000	0.000	0.000
229	B	235	VAL	0	0.029	0.007	49.074	0.000	0.000	0.000	0.000	0.000
230	B	236	GLU	-1	-0.836	-0.912	47.540	-0.027	-0.027	0.000	0.000	0.000
231	B	237	LYS	1	0.969	0.970	47.888	0.021	0.021	0.000	0.000	0.000
232	B	238	GLU	-1	-0.911	-0.932	49.232	-0.018	-0.018	0.000	0.000	0.000
233	B	239	MET	0	-0.059	-0.043	44.675	-0.001	-0.001	0.000	0.000	0.000
234	B	240	LEU	0	0.003	-0.001	44.399	-0.001	-0.001	0.000	0.000	0.000
235	B	241	GLN	0	0.036	0.029	45.493	-0.001	-0.001	0.000	0.000	0.000
236	B	242	VAL	0	-0.032	-0.012	43.511	0.000	0.000	0.000	0.000	0.000
237	B	243	GLY	0	0.001	-0.003	41.556	0.000	0.000	0.000	0.000	0.000
238	B	244	GLU	-1	-0.903	-0.951	41.554	-0.029	-0.029	0.000	0.000	0.000
239	B	245	LYS	1	0.902	0.939	43.811	0.020	0.020	0.000	0.000	0.000
240	B	246	ARG	1	0.901	0.944	39.706	0.021	0.021	0.000	0.000	0.000
241	B	247	LEU	0	0.043	0.026	36.227	-0.001	-0.001	0.000	0.000	0.000
242	B	248	ASN	0	0.027	0.007	38.642	-0.002	-0.002	0.000	0.000	0.000
243	B	249	GLU	-1	-0.981	-0.989	40.316	-0.020	-0.020	0.000	0.000	0.000
244	B	250	LEU	0	-0.034	-0.017	34.380	0.001	0.001	0.000	0.000	0.000
245	B	251	LEU	0	-0.055	0.001	35.574	-0.003	-0.003	0.000	0.000	0.000
246	B	252	GLU	-1	-1.011	-1.009	37.598	-0.029	-0.029	0.000	0.000	0.000
247	B	253	LYS	0	-0.038	-0.003	34.202	-0.009	-0.009	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ACE )