FMO DATABASE

FMODB ID: 949R2

Calculation Name: 5ECJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ECJ

Chain ID: A

ChEMBL ID:

UniProt ID: O70374

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3665100.680029
FMO2-HF: Nuclear repulsion	3559217.781264
FMO2-HF: Total energy	-105882.898765
FMO2-MP2: Total energy	-106190.332733

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:PHE)

Summations of interaction energy for fragment #1(A:2:PHE)

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.
-18.561	-6.129	6.333	-5.765	-13.001	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.038

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	PHE	0	-0.008	0.008	2.778	-3.062	1.549	0.926	-2.018	-3.519	-0.008
4	A	5	THR	0	-0.040	-0.063	5.144	-0.126	-0.109	-0.001	-0.001	-0.015	0.000
5	A	6	GLU	-1	-0.835	-0.941	8.835	-0.863	-0.863	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.856	-0.908	11.027	-0.530	-0.530	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.813	-0.890	7.798	-0.843	-0.843	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.005	0.004	8.394	0.131	0.131	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.027	-0.033	10.186	0.145	0.145	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.011	0.016	13.000	0.069	0.069	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.023	-0.004	10.523	0.066	0.066	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.040	-0.032	12.252	0.056	0.056	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.048	-0.046	15.132	0.042	0.042	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.016	0.014	16.935	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.004	0.006	18.499	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.011	0.010	19.296	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.002	-0.002	22.052	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.009	0.010	25.473	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.015	-0.027	28.194	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.933	-0.955	31.116	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.029	-0.011	31.507	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.062	-0.020	30.280	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.010	0.000	24.827	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.900	-0.948	23.957	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.045	-0.021	21.952	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.019	-0.028	15.498	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.042	-0.028	18.275	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.033	0.031	15.625	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.030	-0.016	15.746	0.034	0.034	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.060	-0.026	17.175	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.076	0.043	12.880	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.039	-0.010	10.914	0.029	0.029	0.000	0.000	0.000	0.000
33	A	53	SER	0	0.018	-0.025	36.856	0.000	0.000	0.000	0.000	0.000	0.000
34	A	54	LEU	0	0.024	0.035	32.634	0.000	0.000	0.000	0.000	0.000	0.000
35	A	55	GLN	0	-0.054	-0.039	36.190	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	56	LEU	0	-0.026	0.000	34.913	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	57	PRO	0	-0.020	0.013	37.392	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.876	-0.959	40.187	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	59	GLY	0	-0.001	0.016	41.310	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	60	LEU	0	-0.034	-0.020	35.262	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	61	CYS	0	-0.013	-0.008	35.085	0.003	0.003	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.041	-0.013	29.532	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	63	MET	0	-0.012	-0.024	29.865	0.002	0.002	0.000	0.000	0.000	0.000
44	A	64	GLN	0	-0.001	0.002	26.112	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	65	THR	0	0.046	0.036	22.901	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	66	SER	0	-0.043	-0.038	22.698	0.015	0.015	0.000	0.000	0.000	0.000
47	A	67	PHE	0	0.013	0.005	14.118	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	68	GLY	0	0.018	0.007	16.267	0.021	0.021	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.937	-0.960	17.200	0.150	0.150	0.000	0.000	0.000	0.000
50	A	70	VAL	0	-0.063	-0.023	16.805	0.005	0.005	0.000	0.000	0.000	0.000
51	A	71	PRO	0	-0.056	-0.021	19.979	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	72	HIS	0	0.011	-0.006	20.644	0.023	0.023	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.022	-0.016	22.739	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.115	0.062	24.910	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	75	VAL	0	-0.057	-0.022	27.337	0.003	0.003	0.000	0.000	0.000	0.000
56	A	76	PHE	0	0.040	0.016	27.474	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	77	CYS	0	-0.032	0.009	32.694	0.004	0.004	0.000	0.000	0.000	0.000
58	A	78	SER	0	-0.012	-0.010	35.859	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	79	ASP	-1	-0.875	-0.936	38.409	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	80	PHE	0	-0.029	-0.036	40.019	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.004	0.004	36.494	0.003	0.003	0.000	0.000	0.000	0.000
62	A	82	ALA	0	0.051	0.048	39.392	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.934	0.967	37.945	0.068	0.068	0.000	0.000	0.000	0.000
64	A	84	GLY	0	0.000	0.004	39.360	0.001	0.001	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.028	0.003	40.200	0.003	0.003	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.867	0.918	38.393	0.034	0.034	0.000	0.000	0.000	0.000
67	A	87	PHE	0	0.028	0.014	36.256	0.003	0.003	0.000	0.000	0.000	0.000
68	A	88	GLY	0	0.017	-0.004	36.683	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	89	PRO	0	-0.067	-0.019	36.958	0.001	0.001	0.000	0.000	0.000	0.000
70	A	90	PHE	0	0.042	-0.008	27.957	0.004	0.004	0.000	0.000	0.000	0.000
71	A	91	ARG	1	0.905	0.954	33.054	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	92	GLY	0	0.020	-0.010	31.164	0.003	0.003	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.953	0.989	26.951	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	94	VAL	0	0.043	0.022	31.094	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.057	-0.012	26.045	0.005	0.005	0.000	0.000	0.000	0.000
76	A	96	ASN	0	0.045	0.023	29.427	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	97	ALA	0	0.061	0.013	27.367	0.005	0.005	0.000	0.000	0.000	0.000
78	A	98	SER	0	0.000	0.008	26.129	0.001	0.001	0.000	0.000	0.000	0.000
79	A	99	GLU	-1	-0.916	-0.953	25.978	0.052	0.052	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.030	-0.003	21.249	0.014	0.014	0.000	0.000	0.000	0.000
81	A	101	LYS	1	0.880	0.930	19.264	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	102	ALA	0	0.078	0.022	16.473	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	103	HIS	0	-0.004	-0.008	10.840	0.042	0.042	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.890	0.949	12.899	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	105	ASP	-1	-0.730	-0.856	14.597	0.045	0.045	0.000	0.000	0.000	0.000
86	A	106	ASN	0	-0.010	-0.022	16.034	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	107	SER	0	0.019	-0.003	17.841	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.891	0.929	20.180	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	109	MET	0	-0.005	0.030	23.177	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	110	TRP	0	0.020	0.015	24.935	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.782	-0.903	23.965	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	112	ILE	0	-0.038	-0.015	28.138	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	113	PHE	0	-0.046	-0.048	28.798	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.886	-0.939	33.629	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	115	ASP	-1	-0.899	-0.948	36.870	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	116	GLY	0	-0.026	-0.011	35.965	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	117	HIS	0	-0.041	-0.023	32.939	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	118	LEU	0	-0.064	-0.033	26.914	0.002	0.002	0.000	0.000	0.000	0.000
99	A	119	SER	0	0.007	0.012	31.108	0.003	0.003	0.000	0.000	0.000	0.000
100	A	120	HIS	0	-0.039	-0.017	30.550	0.005	0.005	0.000	0.000	0.000	0.000
101	A	121	PHE	0	0.026	0.000	24.324	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.030	-0.006	28.697	0.004	0.004	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.882	-0.969	25.318	0.052	0.052	0.000	0.000	0.000	0.000
104	A	124	GLY	0	0.030	0.013	27.253	0.002	0.002	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.904	0.942	21.663	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	126	GLY	0	-0.025	-0.013	26.224	0.002	0.002	0.000	0.000	0.000	0.000
107	A	127	SER	0	-0.026	0.000	28.578	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	128	GLY	0	0.022	0.018	30.833	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	129	ASN	0	0.026	0.001	32.535	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	130	TRP	0	0.112	0.043	31.870	0.002	0.002	0.000	0.000	0.000	0.000
111	A	131	MET	0	0.010	0.035	31.345	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	SER	0	-0.059	-0.023	27.740	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	133	TYR	0	-0.036	-0.028	26.562	0.008	0.008	0.000	0.000	0.000	0.000
114	A	134	VAL	0	-0.046	-0.001	26.882	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	135	ASN	0	-0.025	0.007	22.931	0.011	0.011	0.000	0.000	0.000	0.000
116	A	136	CYM	-1	-0.826	-0.909	21.520	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	137	ALA	0	-0.027	-0.001	22.972	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.823	0.911	17.102	0.126	0.126	0.000	0.000	0.000	0.000
119	A	139	PHE	0	0.017	0.011	20.048	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.008	-0.009	22.718	0.017	0.017	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.956	0.980	25.765	0.146	0.146	0.000	0.000	0.000	0.000
122	A	142	GLU	-1	-0.733	-0.863	22.087	-0.108	-0.108	0.000	0.000	0.000	0.000
123	A	143	GLN	0	0.043	0.037	26.314	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.014	-0.004	28.084	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	145	LEU	0	0.041	0.031	30.486	0.006	0.006	0.000	0.000	0.000	0.000
126	A	146	LEU	0	-0.047	-0.031	30.507	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	147	ALA	0	0.024	0.015	29.177	0.007	0.007	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.004	-0.008	31.172	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	149	GLN	0	0.054	0.039	32.347	0.007	0.007	0.000	0.000	0.000	0.000
130	A	150	HIS	0	0.007	-0.001	35.206	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	151	GLN	0	-0.025	-0.014	38.927	0.003	0.003	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.105	0.062	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	153	GLN	0	-0.063	-0.033	35.650	0.001	0.001	0.000	0.000	0.000	0.000
134	A	154	ILE	0	0.012	0.009	30.770	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	155	PHE	0	0.000	-0.010	34.055	0.005	0.005	0.000	0.000	0.000	0.000
136	A	156	TYR	0	0.010	-0.001	28.940	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.842	-0.909	34.121	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	158	SER	0	0.015	-0.001	34.890	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	159	CYS	0	-0.072	-0.025	32.157	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.864	0.900	29.806	0.082	0.082	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.820	-0.902	36.190	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	162	ILE	0	-0.083	-0.053	34.026	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	163	GLN	0	0.028	0.000	35.688	0.003	0.003	0.000	0.000	0.000	0.000
144	A	164	ARG	1	1.005	0.986	35.739	0.023	0.023	0.000	0.000	0.000	0.000
145	A	165	ASN	0	-0.062	-0.037	33.545	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	GLN	0	-0.008	0.002	31.218	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.752	-0.876	25.728	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.088	-0.040	29.636	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.004	0.012	24.419	0.005	0.005	0.000	0.000	0.000	0.000
150	A	170	VAL	0	-0.008	-0.006	26.555	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	171	TRP	0	-0.022	-0.009	20.647	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	172	TYR	0	-0.030	-0.023	23.167	0.004	0.004	0.000	0.000	0.000	0.000
153	A	173	GLY	0	0.027	0.023	27.876	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	174	ASN	0	0.019	-0.008	30.728	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	175	GLY	0	-0.014	-0.016	33.014	0.005	0.005	0.000	0.000	0.000	0.000
156	A	176	TYR	0	0.042	0.019	28.888	0.005	0.005	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.958	-0.978	29.825	-0.103	-0.103	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.870	0.938	25.912	0.113	0.113	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.011	-0.015	21.779	0.001	0.001	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.029	0.006	20.383	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	181	GLY	0	0.036	0.024	21.354	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	182	VAL	0	0.026	0.005	19.096	0.022	0.022	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.058	-0.016	22.142	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	184	MET	0	-0.031	-0.026	24.366	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	185	ASN	0	0.062	0.019	26.409	0.011	0.011	0.000	0.000	0.000	0.000
166	A	186	LEU	0	-0.003	0.025	29.926	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	187	ARG	1	0.904	0.961	32.812	0.075	0.075	0.000	0.000	0.000	0.000
168	A	188	VAL	0	0.054	0.035	34.631	0.004	0.004	0.000	0.000	0.000	0.000
169	A	189	THR	0	-0.043	-0.019	38.049	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.857	-0.922	41.462	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	191	GLY	0	-0.016	-0.015	43.575	0.002	0.002	0.000	0.000	0.000	0.000
172	A	192	SER	0	-0.022	-0.019	45.421	0.002	0.002	0.000	0.000	0.000	0.000
173	A	193	SER	0	0.009	0.019	43.500	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	194	GLY	0	0.021	0.023	42.024	0.002	0.002	0.000	0.000	0.000	0.000
175	A	195	SER	0	-0.110	-0.066	39.200	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	196	SER	0	0.012	0.003	35.882	0.003	0.003	0.000	0.000	0.000	0.000
177	A	197	GLY	0	0.016	-0.011	33.697	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	198	SER	0	0.013	0.015	29.731	0.003	0.003	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.035	-0.007	25.037	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	200	PRO	0	-0.004	0.020	24.065	0.008	0.008	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.022	-0.003	22.559	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.010	-0.022	16.710	0.001	0.001	0.000	0.000	0.000	0.000
183	A	203	CYS	0	-0.035	0.000	17.850	0.006	0.006	0.000	0.000	0.000	0.000
184	A	204	GLY	0	0.016	0.016	18.846	0.006	0.006	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.030	0.011	19.732	0.018	0.018	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.855	0.906	19.630	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	207	GLN	0	0.040	-0.002	15.172	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	208	LEU	0	0.031	0.021	11.460	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	209	SER	0	0.017	0.000	14.602	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.819	0.920	17.690	0.039	0.039	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.035	-0.001	10.361	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.865	0.926	13.752	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	213	ARG	1	0.865	0.927	15.717	0.107	0.107	0.000	0.000	0.000	0.000
194	A	214	PHE	0	-0.039	0.006	15.073	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	215	LEU	0	0.021	0.008	11.377	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	216	THR	0	-0.020	-0.020	15.768	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.071	-0.059	18.280	0.012	0.012	0.000	0.000	0.000	0.000
198	A	218	LEU	0	-0.038	-0.011	15.757	0.011	0.011	0.000	0.000	0.000	0.000
199	A	219	GLN	0	-0.038	-0.029	17.027	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	220	GLN	0	-0.075	-0.048	19.057	0.002	0.002	0.000	0.000	0.000	0.000
201	A	221	PHE	0	-0.031	-0.014	22.268	0.017	0.017	0.000	0.000	0.000	0.000
202	A	222	GLY	0	0.029	0.009	21.594	0.012	0.012	0.000	0.000	0.000	0.000
203	A	223	ASN	0	-0.032	-0.022	21.638	0.002	0.002	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.878	-0.923	24.298	-0.202	-0.202	0.000	0.000	0.000	0.000
205	A	225	ILE	0	-0.070	-0.004	24.933	0.017	0.017	0.000	0.000	0.000	0.000
206	A	226	SER	0	0.028	-0.011	26.093	0.013	0.013	0.000	0.000	0.000	0.000
207	A	227	PRO	0	0.024	0.020	24.841	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.851	-0.931	23.420	-0.377	-0.377	0.000	0.000	0.000	0.000
209	A	229	ILE	0	0.027	0.015	22.185	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.014	-0.006	20.785	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	231	GLU	-1	-0.893	-0.946	17.810	-0.603	-0.603	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.871	0.936	17.500	0.313	0.313	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.024	-0.009	16.227	-0.085	-0.085	0.000	0.000	0.000	0.000
214	A	234	ARG	1	0.943	0.981	14.643	0.415	0.415	0.000	0.000	0.000	0.000
215	A	235	THR	0	0.002	0.006	12.805	-0.131	-0.131	0.000	0.000	0.000	0.000
216	A	236	LEU	0	-0.015	0.000	11.378	-0.225	-0.225	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.023	-0.022	11.143	-0.139	-0.139	0.000	0.000	0.000	0.000
218	A	238	LEU	0	0.008	0.018	7.391	-0.211	-0.211	0.000	0.000	0.000	0.000
219	A	239	ALA	0	0.008	-0.003	6.752	-0.646	-0.646	0.000	0.000	0.000	0.000
220	A	240	LEU	0	-0.010	-0.003	6.538	-0.581	-0.581	0.000	0.000	0.000	0.000
221	A	241	VAL	0	-0.028	-0.019	5.306	-0.289	-0.289	0.000	0.000	0.000	0.000
222	A	242	ASN	0	0.040	0.019	2.294	-1.644	-0.334	1.326	-0.922	-1.714	-0.003
223	A	243	SER	0	-0.132	-0.068	2.670	-6.610	-3.720	1.576	-1.262	-3.204	-0.021
224	A	244	THR	0	-0.025	-0.004	4.315	0.967	1.151	-0.001	-0.018	-0.165	0.000
225	A	245	VAL	0	0.027	0.027	5.886	0.720	0.720	0.000	0.000	0.000	0.000
226	A	246	THR	0	-0.034	-0.006	8.289	-0.126	-0.126	0.000	0.000	0.000	0.000
227	A	247	ILE	0	0.033	0.013	9.206	0.074	0.074	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.792	-0.889	11.470	-0.449	-0.449	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.853	-0.922	12.382	-0.814	-0.814	0.000	0.000	0.000	0.000
230	A	250	PHE	0	-0.020	-0.028	11.415	0.062	0.062	0.000	0.000	0.000	0.000
231	A	251	HIS	0	-0.019	-0.017	13.492	0.053	0.053	0.000	0.000	0.000	0.000
232	A	252	CYS	0	0.003	0.012	16.416	0.051	0.051	0.000	0.000	0.000	0.000
233	A	253	LYS	1	1.024	1.022	15.925	0.572	0.572	0.000	0.000	0.000	0.000
234	A	254	LEU	0	-0.004	-0.011	16.365	0.032	0.032	0.000	0.000	0.000	0.000
235	A	255	GLN	0	0.004	-0.021	18.216	0.052	0.052	0.000	0.000	0.000	0.000
236	A	256	GLU	-1	-0.963	-0.978	20.929	-0.350	-0.350	0.000	0.000	0.000	0.000
237	A	257	ALA	0	-0.112	-0.058	19.731	0.022	0.022	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.011	-0.002	21.292	0.024	0.024	0.000	0.000	0.000	0.000
239	A	259	ASN	0	-0.036	-0.004	23.158	0.028	0.028	0.000	0.000	0.000	0.000
240	A	260	PHE	0	0.013	-0.002	23.556	0.028	0.028	0.000	0.000	0.000	0.000
241	A	261	PRO	0	-0.013	0.002	23.399	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	262	LEU	0	-0.004	-0.002	18.862	0.014	0.014	0.000	0.000	0.000	0.000
243	A	263	ARG	1	0.945	0.974	22.269	0.182	0.182	0.000	0.000	0.000	0.000
244	A	264	PRO	0	0.068	0.019	21.441	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	265	PHE	0	0.012	0.003	19.475	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	266	VAL	0	0.031	0.016	16.256	0.001	0.001	0.000	0.000	0.000	0.000
247	A	267	ILE	0	0.055	0.035	14.883	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	268	PRO	0	-0.008	-0.002	14.310	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	269	PHE	0	0.000	-0.001	14.646	0.022	0.022	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.010	0.001	11.417	0.022	0.022	0.000	0.000	0.000	0.000
251	A	271	LYS	1	0.813	0.886	10.219	0.388	0.388	0.000	0.000	0.000	0.000
252	A	272	ALA	0	-0.059	-0.022	10.124	0.048	0.048	0.000	0.000	0.000	0.000
253	A	273	ASN	0	0.025	-0.006	11.203	0.107	0.107	0.000	0.000	0.000	0.000
254	A	274	LEU	0	0.038	0.029	6.308	0.139	0.139	0.000	0.000	0.000	0.000
255	A	275	PRO	0	-0.007	-0.011	5.033	0.173	0.173	0.000	0.000	0.000	0.000
256	A	276	LEU	0	-0.054	-0.027	6.058	0.384	0.384	0.000	0.000	0.000	0.000
257	A	277	LEU	0	0.050	0.022	8.495	0.095	0.095	0.000	0.000	0.000	0.000
258	A	278	GLN	0	-0.002	0.008	2.657	-2.251	-0.063	1.877	-1.099	-2.967	0.000
259	A	279	ARG	1	0.876	0.938	5.155	-0.470	-0.470	0.000	0.000	0.000	0.000
260	A	280	GLU	-1	-0.830	-0.907	6.242	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	281	LEU	0	-0.027	-0.023	5.987	-0.072	-0.072	0.000	0.000	0.000	0.000
262	A	282	LEU	0	-0.006	0.003	2.592	-1.740	-0.508	0.630	-0.445	-1.417	0.002
263	A	283	HIS	0	-0.078	-0.012	6.113	-0.187	-0.187	0.000	0.000	0.000	0.000
264	A	284	CYS	0	0.001	-0.009	9.299	-0.126	-0.126	0.000	0.000	0.000	0.000
265	A	285	ALA	0	-0.003	0.007	11.513	0.021	0.021	0.000	0.000	0.000	0.000
266	A	286	ARG	1	0.966	0.974	13.335	-0.230	-0.230	0.000	0.000	0.000	0.000
267	A	287	ALA	0	-0.022	-0.018	15.455	0.012	0.012	0.000	0.000	0.000	0.000
268	A	288	ALA	0	0.016	0.023	19.104	0.010	0.010	0.000	0.000	0.000	0.000

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