FMO DATABASE

FMODB ID: R9MJ8

Calculation Name: 3RE1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RE1

Chain ID: A

ChEMBL ID:

UniProt ID: Q88B90

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2924695.914733
FMO2-HF: Nuclear repulsion	2831702.364691
FMO2-HF: Total energy	-92993.550042
FMO2-MP2: Total energy	-93271.08058

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.
-15.361	-10.827	10.843	-7.331	-8.043	-0.034

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 : 0.014 / q_NPA : 0.002

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	TRP	0	0.026	0.013	2.483	-3.104	0.402	0.523	-1.718	-2.311	0.006
4	A	5	ARG	1	0.807	0.914	4.190	-0.677	-0.546	-0.001	-0.016	-0.113	0.000
5	A	6	LEU	0	0.023	0.014	6.293	0.486	0.486	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.034	0.028	8.801	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.041	-0.030	10.923	0.035	0.035	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.076	-0.005	14.347	0.039	0.039	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.823	0.930	15.261	0.553	0.553	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.040	0.016	19.616	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.051	0.025	20.547	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.886	-0.944	20.314	-0.417	-0.417	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.897	-0.949	19.672	-0.395	-0.395	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.048	-0.033	15.851	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.076	0.049	15.466	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.005	0.000	16.074	-0.072	-0.072	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.045	-0.026	12.269	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.001	0.005	11.716	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.930	0.979	11.010	0.512	0.512	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.004	-0.006	11.398	-0.145	-0.145	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.025	-0.015	7.567	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.036	0.023	7.113	-0.705	-0.705	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.940	-0.968	7.567	-1.702	-1.702	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.045	-0.022	7.282	0.271	0.271	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.050	-0.019	3.887	-0.735	-0.460	0.000	-0.064	-0.211	0.000
26	A	27	ILE	0	-0.065	-0.035	2.190	-11.276	-10.872	10.318	-5.503	-5.219	-0.040
27	A	28	PHE	0	0.019	0.010	3.785	1.493	1.626	0.004	-0.027	-0.109	0.000
28	A	29	SER	0	-0.003	-0.016	6.529	0.093	0.093	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.036	0.025	9.604	0.137	0.137	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.019	-0.004	13.237	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.025	-0.005	16.145	0.039	0.039	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.003	0.017	19.073	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.024	0.005	20.631	0.028	0.028	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.054	-0.029	22.314	0.026	0.026	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.802	-0.917	24.613	-0.300	-0.300	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.097	-0.051	27.252	0.014	0.014	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.798	-0.882	29.565	-0.139	-0.139	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.022	0.002	33.183	0.007	0.007	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.011	0.013	36.004	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.013	0.007	39.174	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.013	-0.014	41.281	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.036	0.000	44.742	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.030	-0.001	47.568	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.069	0.036	49.290	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.007	-0.018	43.591	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.862	0.930	46.455	0.080	0.080	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.013	-0.004	48.611	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.019	0.005	45.765	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.007	-0.008	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.025	0.025	47.285	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.899	-0.939	50.737	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.002	0.010	44.460	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.009	0.012	48.262	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.075	-0.040	50.654	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.130	-0.070	46.409	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.011	0.005	47.697	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.013	-0.020	42.724	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.031	0.040	40.030	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.036	-0.012	35.763	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.055	0.037	33.581	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.045	-0.027	30.566	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.061	-0.037	28.478	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.945	0.948	22.882	0.326	0.326	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.020	-0.016	27.657	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.019	0.021	30.692	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.067	0.016	32.339	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.952	0.974	28.347	0.224	0.224	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.024	0.015	33.801	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.020	0.002	36.637	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.023	-0.016	36.747	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.928	-0.964	37.772	-0.135	-0.135	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.021	-0.003	40.463	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.047	-0.033	41.669	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.843	-0.881	42.862	-0.103	-0.103	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.854	-0.880	44.779	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.097	-0.052	46.807	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.053	-0.054	47.329	0.005	0.005	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.016	-0.001	48.399	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.021	-0.015	48.379	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.042	0.026	44.180	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.012	0.002	44.722	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.027	0.000	46.146	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.011	-0.016	45.073	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.013	0.006	43.513	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.039	0.016	38.576	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.013	-0.010	36.939	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.029	0.009	31.947	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.019	-0.014	28.641	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.022	0.007	27.464	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.071	0.022	27.144	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.032	-0.007	25.241	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.008	-0.023	27.337	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.017	0.008	30.059	0.007	0.007	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.010	-0.007	30.357	0.015	0.015	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.047	-0.006	28.918	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.006	-0.010	32.962	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.014	-0.003	35.406	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.885	-0.954	33.476	-0.166	-0.166	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.129	-0.090	36.942	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.027	0.018	39.569	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.029	-0.008	38.960	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.805	-0.877	40.406	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.036	-0.037	36.832	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.020	-0.008	36.705	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.018	-0.006	31.331	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.015	0.008	30.973	0.004	0.004	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.054	0.025	32.879	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.018	-0.025	33.844	0.001	0.001	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.013	0.011	35.344	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.829	-0.915	37.320	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	119	HIS	0	0.011	0.019	36.206	0.008	0.008	0.000	0.000	0.000	0.000
112	A	120	PRO	0	0.034	0.013	38.914	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.857	0.923	40.827	0.085	0.085	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.005	-0.005	39.034	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.832	0.890	42.093	0.059	0.059	0.000	0.000	0.000	0.000
116	A	124	GLN	0	0.004	-0.005	44.570	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.011	0.011	45.204	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.034	-0.027	43.025	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.043	0.006	47.236	0.002	0.002	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.013	-0.013	49.905	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.000	0.013	51.937	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.037	0.005	52.941	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.011	0.016	49.289	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.880	0.923	47.844	0.059	0.059	0.000	0.000	0.000	0.000
125	A	133	VAL	0	-0.014	-0.025	42.230	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.007	0.020	42.441	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	ILE	0	-0.031	-0.021	37.000	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	136	MET	0	0.032	0.029	37.492	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.788	0.862	34.146	0.094	0.094	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.022	0.018	33.119	0.001	0.001	0.000	0.000	0.000	0.000
131	A	139	ASN	0	-0.019	-0.024	34.070	0.010	0.010	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.845	-0.906	32.306	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	141	GLY	0	-0.022	-0.017	31.915	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.905	0.942	25.477	0.157	0.157	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.686	-0.809	32.699	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.062	-0.011	32.467	0.003	0.003	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.032	0.013	34.912	0.004	0.004	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.079	0.040	36.742	0.004	0.004	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.851	-0.914	39.096	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	148	GLN	0	-0.024	-0.023	35.715	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.038	-0.025	39.967	0.003	0.003	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.870	0.917	41.675	0.069	0.069	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.917	-0.937	43.637	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.793	0.899	41.711	0.063	0.063	0.000	0.000	0.000	0.000
145	A	153	GLY	0	-0.003	0.000	46.663	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.036	-0.004	45.292	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	GLY	0	-0.004	-0.001	46.176	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.011	-0.014	41.172	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.797	-0.849	44.209	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	158	TYR	0	-0.086	-0.092	37.950	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	159	LEU	0	0.044	0.025	40.371	0.003	0.003	0.000	0.000	0.000	0.000
152	A	160	PRO	0	-0.032	-0.020	37.991	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.036	0.013	36.335	0.001	0.001	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.049	-0.017	30.667	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.919	0.940	34.089	0.125	0.125	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.888	0.946	25.619	0.208	0.208	0.000	0.000	0.000	0.000
157	A	165	TYR	0	0.015	0.017	29.776	0.014	0.014	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.009	-0.012	25.630	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	167	PRO	0	-0.056	-0.014	25.248	0.012	0.012	0.000	0.000	0.000	0.000
160	A	168	GLN	0	0.019	0.014	27.918	0.005	0.005	0.000	0.000	0.000	0.000
161	A	169	HIS	0	-0.009	-0.014	23.672	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.001	0.009	27.521	0.015	0.015	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.062	0.021	26.997	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.059	0.038	25.878	0.003	0.003	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.058	-0.053	23.208	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	174	LEU	0	-0.016	-0.003	19.124	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.097	0.042	19.350	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	176	GLN	0	0.023	0.008	19.715	0.002	0.002	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.879	0.941	16.652	0.417	0.417	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.005	-0.016	14.594	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.781	-0.857	15.108	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.003	0.006	16.375	0.010	0.010	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.891	-0.944	12.986	-0.541	-0.541	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.899	0.956	10.388	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.035	-0.013	10.425	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	184	ASN	0	0.006	-0.009	6.968	-0.174	-0.174	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.044	0.018	9.378	0.137	0.137	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.024	-0.003	10.340	-0.128	-0.128	0.000	0.000	0.000	0.000
179	A	187	VAL	0	0.026	0.028	10.913	0.038	0.038	0.000	0.000	0.000	0.000
180	A	188	VAL	0	0.036	0.050	13.891	0.005	0.005	0.000	0.000	0.000	0.000
181	A	189	SER	0	-0.012	-0.013	17.201	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	SER	0	-0.031	-0.037	19.108	0.025	0.025	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.065	0.031	22.359	0.001	0.001	0.000	0.000	0.000	0.000
184	A	192	GLN	0	0.000	-0.001	24.826	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	193	GLY	0	-0.032	-0.033	22.246	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	194	PHE	0	0.019	0.025	20.423	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	195	GLU	-1	-0.866	-0.938	22.452	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	196	HIS	1	0.872	0.920	24.586	0.144	0.144	0.000	0.000	0.000	0.000
189	A	197	LEU	0	0.021	0.018	18.442	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.030	0.015	22.643	0.005	0.005	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.007	0.002	24.586	0.005	0.005	0.000	0.000	0.000	0.000
192	A	200	LEU	0	0.004	-0.004	23.349	0.009	0.009	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.027	0.004	22.427	0.003	0.003	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.035	0.017	23.966	0.010	0.010	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.914	-0.969	26.826	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	204	SER	0	-0.016	-0.009	23.570	0.011	0.011	0.000	0.000	0.000	0.000
197	A	205	TRP	0	-0.061	-0.052	19.808	0.002	0.002	0.000	0.000	0.000	0.000
198	A	206	PRO	0	0.008	0.004	22.871	0.006	0.006	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.854	-0.913	21.319	0.063	0.063	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.033	-0.025	17.946	0.010	0.010	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.006	0.013	17.899	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	210	GLY	0	-0.057	-0.035	18.431	0.009	0.009	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.051	-0.013	13.322	0.049	0.049	0.000	0.000	0.000	0.000
204	A	212	PRO	0	-0.029	-0.005	10.483	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.022	0.020	12.845	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	214	PHE	0	0.004	-0.011	8.750	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	215	VAL	0	0.009	0.006	13.961	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	216	PRO	0	-0.018	-0.008	17.220	0.002	0.002	0.000	0.000	0.000	0.000
209	A	217	SER	0	-0.037	-0.023	18.853	0.011	0.011	0.000	0.000	0.000	0.000
210	A	218	PRO	0	0.156	0.079	21.634	0.004	0.004	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.932	0.971	23.720	0.096	0.096	0.000	0.000	0.000	0.000
212	A	220	VAL	0	-0.011	-0.018	21.176	0.005	0.005	0.000	0.000	0.000	0.000
213	A	221	ALA	0	0.037	0.022	21.124	0.003	0.003	0.000	0.000	0.000	0.000
214	A	222	SER	0	-0.030	-0.012	22.105	0.012	0.012	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.014	-0.012	25.008	0.004	0.004	0.000	0.000	0.000	0.000
216	A	224	ALA	0	0.008	0.004	21.169	0.004	0.004	0.000	0.000	0.000	0.000
217	A	225	GLN	0	0.000	-0.012	22.470	0.006	0.006	0.000	0.000	0.000	0.000
218	A	226	ALA	0	-0.018	0.001	24.608	0.009	0.009	0.000	0.000	0.000	0.000
219	A	227	ALA	0	-0.001	0.003	24.705	0.003	0.003	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.027	0.025	25.187	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.027	-0.012	19.663	0.011	0.011	0.000	0.000	0.000	0.000
222	A	230	ARG	1	0.872	0.920	19.985	-0.058	-0.058	0.000	0.000	0.000	0.000
223	A	231	ASN	0	0.000	0.006	13.598	0.007	0.007	0.000	0.000	0.000	0.000
224	A	232	VAL	0	-0.004	0.002	15.906	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	233	ILE	0	-0.015	-0.003	12.177	0.018	0.018	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.881	-0.949	15.321	-0.159	-0.159	0.000	0.000	0.000	0.000
227	A	235	CYS	0	-0.026	0.001	13.827	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.911	0.946	15.127	0.109	0.109	0.000	0.000	0.000	0.000
229	A	237	GLY	0	-0.002	0.003	18.887	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	238	ALA	0	0.004	-0.013	17.135	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.013	-0.003	17.119	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.101	0.033	12.878	0.005	0.005	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.033	0.022	12.115	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.003	0.006	12.461	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	243	LEU	0	0.024	0.020	9.317	0.073	0.073	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.047	0.026	7.155	0.036	0.036	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.085	-0.053	8.656	0.124	0.124	0.000	0.000	0.000	0.000
238	A	246	ALA	0	0.042	0.026	11.069	0.124	0.124	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.018	-0.019	5.036	0.116	0.116	0.000	0.000	0.000	0.000
240	A	248	ARG	1	0.913	0.958	7.020	0.663	0.663	0.000	0.000	0.000	0.000
241	A	249	ASP	-1	-0.883	-0.931	7.839	0.199	0.199	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.097	-0.045	8.629	0.037	0.037	0.000	0.000	0.000	0.000
243	A	251	PRO	0	0.002	0.002	8.670	0.312	0.312	0.000	0.000	0.000	0.000
244	A	252	GLN	0	0.027	0.011	4.788	-0.011	0.074	-0.001	-0.003	-0.080	0.000
245	A	253	PRO	0	-0.041	-0.020	5.638	-0.370	-0.370	0.000	0.000	0.000	0.000
246	A	254	ALA	0	0.001	0.010	8.789	0.011	0.011	0.000	0.000	0.000	0.000
247	A	255	VAL	0	-0.023	-0.011	12.472	-0.084	-0.084	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.806	0.902	13.099	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.033	0.030	15.579	0.017	0.017	0.000	0.000	0.000	0.000
250	A	258	TYR	0	-0.043	-0.053	17.218	-0.022	-0.022	0.000	0.000	0.000	0.000

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