FMO DATABASE

FMODB ID: G6G71

Calculation Name: 5HEU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HEU

Chain ID: B

ChEMBL ID:

UniProt ID: E0SJQ4

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	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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3976298.839435
FMO2-HF: Nuclear repulsion	3854515.14462
FMO2-HF: Total energy	-121783.694815
FMO2-MP2: Total energy	-122145.0277

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:11:PRO)

Summations of interaction energy for fragment #1(B:11:PRO)

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.
-9.251	-4.199	3.898	-4.055	-4.896	-0.023

Interaction energy analysis for fragmet #1(B:11:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.007

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	B	13	ASP	-1	-0.736	-0.845	3.801	-4.220	-2.383	-0.016	-0.762	-1.058	0.005
4	B	14	VAL	0	-0.046	-0.036	5.774	0.556	0.556	0.000	0.000	0.000	0.000
5	B	15	SER	0	-0.046	-0.002	8.644	-0.065	-0.065	0.000	0.000	0.000	0.000
6	B	16	VAL	0	0.055	0.020	11.711	0.079	0.079	0.000	0.000	0.000	0.000
7	B	17	SER	0	-0.032	-0.021	14.382	-0.002	-0.002	0.000	0.000	0.000	0.000
8	B	18	ILE	0	0.007	0.009	17.767	0.021	0.021	0.000	0.000	0.000	0.000
9	B	19	PHE	0	-0.022	-0.008	20.705	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	20	ILE	0	0.032	0.015	23.809	0.006	0.006	0.000	0.000	0.000	0.000
11	B	21	ASN	0	-0.058	-0.037	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	22	LYS	1	0.970	0.978	30.247	0.047	0.047	0.000	0.000	0.000	0.000
13	B	23	ILE	0	0.009	0.017	27.980	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	24	TYR	0	0.003	-0.006	32.044	0.005	0.005	0.000	0.000	0.000	0.000
15	B	25	GLY	0	-0.015	-0.010	34.242	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	26	VAL	0	0.024	0.013	34.770	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	27	ASN	0	-0.038	-0.017	35.716	0.005	0.005	0.000	0.000	0.000	0.000
18	B	28	THR	0	0.001	-0.025	36.712	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	29	LEU	0	-0.056	-0.025	38.955	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	30	GLU	-1	-0.937	-0.970	35.238	-0.045	-0.045	0.000	0.000	0.000	0.000
21	B	31	GLN	0	0.001	0.020	33.578	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	32	THR	0	0.018	0.012	31.533	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	33	TYR	0	0.014	-0.017	26.349	0.004	0.004	0.000	0.000	0.000	0.000
24	B	34	LYS	1	0.935	0.984	30.244	0.044	0.044	0.000	0.000	0.000	0.000
25	B	35	VAL	0	0.024	0.004	25.936	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	36	ASP	-1	-0.790	-0.868	28.012	-0.044	-0.044	0.000	0.000	0.000	0.000
27	B	37	GLY	0	0.047	0.018	26.434	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	38	TYR	0	-0.025	-0.014	23.961	0.013	0.013	0.000	0.000	0.000	0.000
29	B	39	ILE	0	0.022	0.022	16.986	-0.013	-0.013	0.000	0.000	0.000	0.000
30	B	40	VAL	0	-0.048	-0.039	17.783	0.025	0.025	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.059	0.037	13.282	-0.037	-0.037	0.000	0.000	0.000	0.000
32	B	42	GLN	0	-0.017	-0.017	13.194	0.074	0.074	0.000	0.000	0.000	0.000
33	B	43	TRP	0	0.042	0.037	8.864	-0.145	-0.145	0.000	0.000	0.000	0.000
34	B	44	THR	0	-0.010	-0.020	9.526	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	45	GLY	0	0.008	0.013	9.383	0.211	0.211	0.000	0.000	0.000	0.000
36	B	46	LYS	1	0.954	0.962	11.479	-0.862	-0.862	0.000	0.000	0.000	0.000
37	B	47	PRO	0	0.002	0.001	13.767	-0.057	-0.057	0.000	0.000	0.000	0.000
38	B	48	ARG	1	0.889	0.958	15.200	-0.284	-0.284	0.000	0.000	0.000	0.000
39	B	49	LYS	1	0.869	0.930	20.056	-0.162	-0.162	0.000	0.000	0.000	0.000
40	B	50	THR	0	-0.004	-0.004	22.567	0.002	0.002	0.000	0.000	0.000	0.000
41	B	51	PRO	0	0.040	0.001	25.141	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	52	GLY	0	0.003	0.010	28.807	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	53	ASP	-1	-0.860	-0.931	25.382	0.144	0.144	0.000	0.000	0.000	0.000
44	B	54	LYS	1	0.921	0.973	25.854	-0.063	-0.063	0.000	0.000	0.000	0.000
45	B	55	PRO	0	0.017	0.010	22.757	0.011	0.011	0.000	0.000	0.000	0.000
46	B	56	LEU	0	-0.006	0.003	23.323	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	57	ILE	0	0.012	0.006	23.292	0.002	0.002	0.000	0.000	0.000	0.000
48	B	58	VAL	0	-0.034	-0.007	22.875	0.002	0.002	0.000	0.000	0.000	0.000
49	B	59	GLU	-1	-0.888	-0.947	24.133	0.018	0.018	0.000	0.000	0.000	0.000
50	B	60	ASN	0	0.022	-0.016	25.953	0.002	0.002	0.000	0.000	0.000	0.000
51	B	61	THR	0	0.043	0.024	25.690	0.007	0.007	0.000	0.000	0.000	0.000
52	B	62	GLN	0	-0.002	0.011	26.659	0.014	0.014	0.000	0.000	0.000	0.000
53	B	63	ILE	0	0.011	-0.004	20.513	0.014	0.014	0.000	0.000	0.000	0.000
54	B	64	GLU	-1	-0.840	-0.927	21.846	0.099	0.099	0.000	0.000	0.000	0.000
55	B	65	ARG	1	0.897	0.948	23.038	-0.084	-0.084	0.000	0.000	0.000	0.000
56	B	66	TRP	0	-0.004	-0.009	20.224	0.017	0.017	0.000	0.000	0.000	0.000
57	B	67	ILE	0	0.006	0.006	17.587	0.024	0.024	0.000	0.000	0.000	0.000
58	B	68	ASN	0	-0.053	-0.026	19.445	0.023	0.023	0.000	0.000	0.000	0.000
59	B	69	ASN	0	-0.074	-0.028	21.897	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	70	GLY	0	0.014	0.009	17.990	0.017	0.017	0.000	0.000	0.000	0.000
61	B	71	LEU	0	-0.111	-0.042	15.287	0.058	0.058	0.000	0.000	0.000	0.000
62	B	72	TRP	0	0.019	-0.002	7.106	0.040	0.040	0.000	0.000	0.000	0.000
63	B	73	VAL	0	-0.005	-0.020	12.629	0.000	0.000	0.000	0.000	0.000	0.000
64	B	74	PRO	0	-0.033	0.006	9.670	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	75	ALA	0	0.032	0.015	12.124	-0.028	-0.028	0.000	0.000	0.000	0.000
66	B	76	LEU	0	-0.048	-0.029	11.165	-0.025	-0.025	0.000	0.000	0.000	0.000
67	B	77	GLU	-1	-0.894	-0.955	14.840	-0.064	-0.064	0.000	0.000	0.000	0.000
68	B	78	PHE	0	-0.030	-0.030	17.314	-0.026	-0.026	0.000	0.000	0.000	0.000
69	B	79	ILE	0	0.047	0.029	16.600	0.015	0.015	0.000	0.000	0.000	0.000
70	B	80	ASN	0	-0.014	-0.022	20.059	0.006	0.006	0.000	0.000	0.000	0.000
71	B	81	VAL	0	-0.027	-0.011	23.191	0.008	0.008	0.000	0.000	0.000	0.000
72	B	82	VAL	0	-0.010	-0.006	25.024	0.002	0.002	0.000	0.000	0.000	0.000
73	B	83	GLY	0	-0.009	-0.005	27.665	0.006	0.006	0.000	0.000	0.000	0.000
74	B	84	SER	0	-0.015	-0.022	25.681	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	85	PRO	0	-0.020	0.001	23.863	0.003	0.003	0.000	0.000	0.000	0.000
76	B	86	ASP	-1	-0.902	-0.946	27.017	-0.014	-0.014	0.000	0.000	0.000	0.000
77	B	87	THR	0	-0.038	-0.027	23.704	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	88	GLY	0	0.047	0.029	26.872	0.006	0.006	0.000	0.000	0.000	0.000
79	B	89	ASN	0	-0.016	-0.008	27.825	0.009	0.009	0.000	0.000	0.000	0.000
80	B	90	LYS	1	0.949	0.965	22.687	-0.017	-0.017	0.000	0.000	0.000	0.000
81	B	91	ARG	1	0.941	0.975	22.810	0.014	0.014	0.000	0.000	0.000	0.000
82	B	92	LEU	0	0.014	0.003	17.329	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	93	MET	0	-0.048	-0.015	19.725	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	94	LEU	0	0.001	0.000	17.982	0.012	0.012	0.000	0.000	0.000	0.000
85	B	95	PHE	0	0.048	0.006	18.166	-0.019	-0.019	0.000	0.000	0.000	0.000
86	B	96	PRO	0	0.031	0.023	19.038	0.035	0.035	0.000	0.000	0.000	0.000
87	B	97	ASP	-1	-0.806	-0.903	17.127	0.182	0.182	0.000	0.000	0.000	0.000
88	B	98	GLY	0	0.055	0.027	14.782	0.047	0.047	0.000	0.000	0.000	0.000
89	B	99	ARG	1	0.791	0.900	14.099	-0.058	-0.058	0.000	0.000	0.000	0.000
90	B	100	VAL	0	-0.046	-0.015	13.735	0.009	0.009	0.000	0.000	0.000	0.000
91	B	101	ILE	0	0.015	0.007	14.709	-0.034	-0.034	0.000	0.000	0.000	0.000
92	B	102	TYR	0	0.027	0.016	16.444	0.027	0.027	0.000	0.000	0.000	0.000
93	B	103	ASN	0	-0.002	-0.006	18.058	-0.034	-0.034	0.000	0.000	0.000	0.000
94	B	104	ALA	0	-0.001	-0.004	21.188	0.017	0.017	0.000	0.000	0.000	0.000
95	B	105	ARG	1	0.829	0.907	23.262	0.026	0.026	0.000	0.000	0.000	0.000
96	B	106	PHE	0	-0.046	-0.027	22.932	0.007	0.007	0.000	0.000	0.000	0.000
97	B	107	LEU	0	0.036	0.024	26.462	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	108	GLY	0	0.019	0.010	26.926	0.005	0.005	0.000	0.000	0.000	0.000
99	B	109	SER	0	-0.012	-0.003	28.001	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	110	PHE	0	-0.014	-0.005	22.494	0.000	0.000	0.000	0.000	0.000	0.000
101	B	111	SER	0	0.015	0.004	26.795	0.005	0.005	0.000	0.000	0.000	0.000
102	B	112	ASN	0	-0.004	-0.015	26.775	-0.016	-0.016	0.000	0.000	0.000	0.000
103	B	113	ASP	-1	-0.893	-0.923	28.725	-0.089	-0.089	0.000	0.000	0.000	0.000
104	B	114	MET	0	-0.071	-0.037	31.252	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	115	ASP	-1	-0.813	-0.864	34.131	-0.062	-0.062	0.000	0.000	0.000	0.000
106	B	116	PHE	0	0.033	0.004	36.405	0.000	0.000	0.000	0.000	0.000	0.000
107	B	117	ARG	1	0.867	0.902	39.359	0.067	0.067	0.000	0.000	0.000	0.000
108	B	118	LEU	0	0.012	-0.001	40.219	0.003	0.003	0.000	0.000	0.000	0.000
109	B	119	PHE	0	0.026	0.012	42.714	0.000	0.000	0.000	0.000	0.000	0.000
110	B	120	PRO	0	-0.011	-0.004	43.234	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	121	PHE	0	-0.008	-0.022	43.885	0.000	0.000	0.000	0.000	0.000	0.000
112	B	122	ASP	-1	-0.791	-0.841	39.187	-0.065	-0.065	0.000	0.000	0.000	0.000
113	B	123	ARG	1	0.926	0.953	35.119	0.083	0.083	0.000	0.000	0.000	0.000
114	B	124	GLN	0	-0.031	-0.033	33.315	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	125	GLN	0	0.005	-0.003	26.979	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	126	PHE	0	-0.017	0.001	28.452	0.000	0.000	0.000	0.000	0.000	0.000
117	B	127	VAL	0	0.012	0.003	23.484	-0.008	-0.008	0.000	0.000	0.000	0.000
118	B	128	LEU	0	-0.035	0.004	21.133	0.012	0.012	0.000	0.000	0.000	0.000
119	B	129	GLU	-1	-0.806	-0.887	18.568	-0.211	-0.211	0.000	0.000	0.000	0.000
120	B	130	LEU	0	-0.078	-0.037	13.791	0.019	0.019	0.000	0.000	0.000	0.000
121	B	131	GLU	-1	-0.664	-0.787	12.716	-0.306	-0.306	0.000	0.000	0.000	0.000
122	B	132	PRO	0	-0.039	-0.017	8.881	0.065	0.065	0.000	0.000	0.000	0.000
123	B	133	PHE	0	-0.007	0.017	12.018	0.003	0.003	0.000	0.000	0.000	0.000
124	B	134	SER	0	-0.012	-0.016	12.115	0.019	0.019	0.000	0.000	0.000	0.000
125	B	135	TYR	0	-0.064	-0.029	6.688	0.072	0.072	0.000	0.000	0.000	0.000
126	B	136	ASN	0	0.072	0.045	6.931	-0.081	-0.081	0.000	0.000	0.000	0.000
127	B	137	ASN	0	-0.023	-0.003	3.263	-1.042	-0.502	0.025	-0.174	-0.391	0.000
128	B	138	GLN	0	-0.063	-0.059	2.276	-2.433	-0.569	3.775	-2.912	-2.727	-0.027
129	B	139	GLN	0	0.007	0.015	3.021	-0.581	0.242	0.115	-0.200	-0.739	-0.001
130	B	140	LEU	0	0.012	0.001	4.513	0.089	0.077	-0.001	-0.007	0.019	0.000
131	B	141	ARG	1	0.793	0.888	7.315	0.657	0.657	0.000	0.000	0.000	0.000
132	B	142	PHE	0	0.032	-0.008	8.467	0.052	0.052	0.000	0.000	0.000	0.000
133	B	143	SER	0	0.019	0.009	12.242	0.031	0.031	0.000	0.000	0.000	0.000
134	B	144	ASP	-1	-0.925	-0.948	15.047	-0.243	-0.243	0.000	0.000	0.000	0.000
135	B	145	ILE	0	-0.028	-0.024	18.527	0.012	0.012	0.000	0.000	0.000	0.000
136	B	146	GLN	0	-0.009	-0.004	21.355	0.011	0.011	0.000	0.000	0.000	0.000
137	B	147	VAL	0	0.016	0.013	24.731	0.009	0.009	0.000	0.000	0.000	0.000
138	B	148	TYR	0	-0.083	-0.059	25.586	0.001	0.001	0.000	0.000	0.000	0.000
139	B	149	THR	0	0.009	0.012	30.026	0.004	0.004	0.000	0.000	0.000	0.000
140	B	150	GLU	-1	-0.918	-0.947	32.786	-0.063	-0.063	0.000	0.000	0.000	0.000
141	B	151	ASN	0	-0.053	-0.041	33.591	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	152	ILE	0	-0.039	-0.034	36.343	0.001	0.001	0.000	0.000	0.000	0.000
143	B	153	ASP	-1	-0.922	-0.952	39.824	-0.042	-0.042	0.000	0.000	0.000	0.000
144	B	154	ASN	0	-0.030	-0.015	40.710	0.004	0.004	0.000	0.000	0.000	0.000
145	B	155	GLU	-1	-0.768	-0.882	38.832	-0.067	-0.067	0.000	0.000	0.000	0.000
146	B	156	GLU	-1	-0.919	-0.959	41.763	-0.044	-0.044	0.000	0.000	0.000	0.000
147	B	157	ILE	0	-0.045	-0.013	45.019	0.002	0.002	0.000	0.000	0.000	0.000
148	B	158	ASP	-1	-0.884	-0.932	40.215	-0.047	-0.047	0.000	0.000	0.000	0.000
149	B	159	GLU	-1	-0.861	-0.911	40.627	-0.051	-0.051	0.000	0.000	0.000	0.000
150	B	160	TRP	0	-0.081	-0.058	36.637	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	161	TRP	0	-0.042	-0.019	37.912	0.000	0.000	0.000	0.000	0.000	0.000
152	B	162	ILE	0	0.063	0.028	31.483	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	163	ARG	1	0.784	0.891	33.197	0.074	0.074	0.000	0.000	0.000	0.000
154	B	164	GLY	0	0.051	0.018	30.700	0.002	0.002	0.000	0.000	0.000	0.000
155	B	165	LYS	1	0.924	0.957	26.595	0.113	0.113	0.000	0.000	0.000	0.000
156	B	166	ALA	0	0.008	0.007	24.158	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	167	SER	0	-0.004	0.007	23.062	-0.011	-0.011	0.000	0.000	0.000	0.000
158	B	168	THR	0	-0.013	-0.020	17.588	0.005	0.005	0.000	0.000	0.000	0.000
159	B	169	HIS	0	0.007	0.001	16.389	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	170	ILE	0	-0.028	-0.005	10.078	0.034	0.034	0.000	0.000	0.000	0.000
161	B	171	SER	0	-0.073	-0.022	12.848	0.012	0.012	0.000	0.000	0.000	0.000
162	B	172	ASP	-1	-0.857	-0.941	9.162	-0.857	-0.857	0.000	0.000	0.000	0.000
163	B	173	ILE	0	-0.042	-0.010	11.995	0.058	0.058	0.000	0.000	0.000	0.000
164	B	174	ARG	1	0.835	0.900	12.982	0.287	0.287	0.000	0.000	0.000	0.000
165	B	175	TYR	0	-0.069	-0.065	14.049	0.037	0.037	0.000	0.000	0.000	0.000
166	B	176	ASP	-1	-0.904	-0.960	16.135	-0.179	-0.179	0.000	0.000	0.000	0.000
167	B	177	HIS	0	-0.044	-0.029	18.807	0.015	0.015	0.000	0.000	0.000	0.000
168	B	178	LEU	0	0.029	0.017	14.150	0.000	0.000	0.000	0.000	0.000	0.000
169	B	179	SER	0	-0.026	-0.004	17.663	0.010	0.010	0.000	0.000	0.000	0.000
170	B	180	SER	0	0.018	0.007	19.326	-0.012	-0.012	0.000	0.000	0.000	0.000
171	B	181	VAL	0	-0.038	-0.018	16.731	0.003	0.003	0.000	0.000	0.000	0.000
172	B	182	GLN	0	0.015	0.009	12.942	0.043	0.043	0.000	0.000	0.000	0.000
173	B	183	PRO	0	-0.038	-0.024	13.175	-0.018	-0.018	0.000	0.000	0.000	0.000
174	B	184	ASN	0	-0.029	-0.028	11.104	-0.055	-0.055	0.000	0.000	0.000	0.000
175	B	185	GLN	0	0.026	0.020	8.223	-0.029	-0.029	0.000	0.000	0.000	0.000
176	B	186	ASN	0	-0.042	-0.029	10.165	0.052	0.052	0.000	0.000	0.000	0.000
177	B	187	GLU	-1	-0.829	-0.888	9.243	-0.466	-0.466	0.000	0.000	0.000	0.000
178	B	188	PHE	0	0.007	-0.005	8.300	-0.080	-0.080	0.000	0.000	0.000	0.000
179	B	189	SER	0	0.057	0.037	7.364	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	190	ARG	1	0.838	0.881	9.505	0.304	0.304	0.000	0.000	0.000	0.000
181	B	191	ILE	0	-0.053	-0.021	12.242	-0.023	-0.023	0.000	0.000	0.000	0.000
182	B	192	THR	0	0.016	0.012	14.609	0.046	0.046	0.000	0.000	0.000	0.000
183	B	193	VAL	0	-0.057	-0.028	18.260	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	194	ARG	1	0.942	0.960	20.943	0.189	0.189	0.000	0.000	0.000	0.000
185	B	195	ILE	0	0.016	0.010	24.380	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	196	ASP	-1	-0.870	-0.918	27.697	-0.118	-0.118	0.000	0.000	0.000	0.000
187	B	197	ALA	0	-0.008	-0.011	30.791	0.003	0.003	0.000	0.000	0.000	0.000
188	B	198	VAL	0	-0.042	-0.040	34.172	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	199	ARG	1	0.868	0.947	37.805	0.057	0.057	0.000	0.000	0.000	0.000
190	B	200	ASN	0	0.021	0.024	40.440	0.002	0.002	0.000	0.000	0.000	0.000
191	B	201	PRO	0	0.001	-0.019	43.404	0.002	0.002	0.000	0.000	0.000	0.000
192	B	202	SER	0	-0.032	-0.028	46.370	0.003	0.003	0.000	0.000	0.000	0.000
193	B	203	TYR	0	0.033	0.012	48.192	0.002	0.002	0.000	0.000	0.000	0.000
194	B	204	TYR	0	-0.004	-0.029	43.954	0.003	0.003	0.000	0.000	0.000	0.000
195	B	205	LEU	0	0.015	0.004	49.824	0.001	0.001	0.000	0.000	0.000	0.000
196	B	206	TRP	0	-0.007	0.003	52.131	0.002	0.002	0.000	0.000	0.000	0.000
197	B	207	SER	0	0.004	0.000	53.450	0.002	0.002	0.000	0.000	0.000	0.000
198	B	208	PHE	0	-0.005	-0.002	52.135	0.001	0.001	0.000	0.000	0.000	0.000
199	B	209	ILE	0	0.029	0.019	50.248	0.001	0.001	0.000	0.000	0.000	0.000
200	B	210	LEU	0	-0.025	0.001	54.748	0.001	0.001	0.000	0.000	0.000	0.000
201	B	211	PRO	0	0.000	-0.001	57.310	0.001	0.001	0.000	0.000	0.000	0.000
202	B	212	LEU	0	0.011	0.019	56.569	0.001	0.001	0.000	0.000	0.000	0.000
203	B	213	GLY	0	0.043	0.022	58.880	0.000	0.000	0.000	0.000	0.000	0.000
204	B	214	LEU	0	-0.020	-0.013	60.336	0.001	0.001	0.000	0.000	0.000	0.000
205	B	215	ILE	0	-0.010	0.008	61.578	0.001	0.001	0.000	0.000	0.000	0.000
206	B	216	ILE	0	0.005	0.014	59.486	0.001	0.001	0.000	0.000	0.000	0.000
207	B	217	ALA	0	0.012	0.015	63.608	0.001	0.001	0.000	0.000	0.000	0.000
208	B	218	ALA	0	-0.012	-0.008	65.710	0.001	0.001	0.000	0.000	0.000	0.000
209	B	219	SER	0	-0.075	-0.039	66.388	0.001	0.001	0.000	0.000	0.000	0.000
210	B	220	TRP	0	0.031	0.001	63.521	0.001	0.001	0.000	0.000	0.000	0.000
211	B	221	SER	0	-0.098	-0.062	70.007	0.001	0.001	0.000	0.000	0.000	0.000
212	B	222	VAL	0	0.054	0.028	72.424	0.001	0.001	0.000	0.000	0.000	0.000
213	B	223	PHE	0	-0.023	-0.021	71.036	0.001	0.001	0.000	0.000	0.000	0.000
214	B	224	TRP	0	-0.036	-0.024	74.423	0.001	0.001	0.000	0.000	0.000	0.000
215	B	225	LEU	0	-0.030	0.009	77.094	0.000	0.000	0.000	0.000	0.000	0.000
216	B	226	GLU	-1	-0.820	-0.903	80.171	-0.016	-0.016	0.000	0.000	0.000	0.000
217	B	227	SER	0	-0.016	-0.005	83.660	0.000	0.000	0.000	0.000	0.000	0.000
218	B	228	PHE	0	-0.002	-0.014	79.606	0.000	0.000	0.000	0.000	0.000	0.000
219	B	229	SER	0	-0.019	-0.021	80.867	0.000	0.000	0.000	0.000	0.000	0.000
220	B	230	GLU	-1	-0.851	-0.938	80.701	-0.015	-0.015	0.000	0.000	0.000	0.000
221	B	231	ARG	1	0.883	0.947	77.670	0.016	0.016	0.000	0.000	0.000	0.000
222	B	232	LEU	0	-0.002	0.000	75.340	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	233	GLN	0	0.024	0.003	75.583	0.000	0.000	0.000	0.000	0.000	0.000
224	B	234	THR	0	0.023	0.008	73.679	0.000	0.000	0.000	0.000	0.000	0.000
225	B	235	SER	0	0.014	0.006	71.608	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	236	PHE	0	0.021	0.013	70.481	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	237	THR	0	0.011	0.019	70.520	0.000	0.000	0.000	0.000	0.000	0.000
228	B	238	LEU	0	0.010	0.016	68.434	0.000	0.000	0.000	0.000	0.000	0.000
229	B	239	MET	0	-0.028	-0.012	64.737	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	240	LEU	0	-0.002	0.002	65.538	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	241	THR	0	-0.008	-0.010	64.697	0.000	0.000	0.000	0.000	0.000	0.000
232	B	242	VAL	0	0.025	0.015	60.851	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	243	VAL	0	-0.012	0.002	60.883	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	244	ALA	0	-0.034	-0.020	60.699	0.000	0.000	0.000	0.000	0.000	0.000
235	B	245	TYR	0	-0.012	-0.037	56.633	0.000	0.000	0.000	0.000	0.000	0.000
236	B	246	ALA	0	-0.003	0.003	56.756	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	247	PHE	0	-0.031	-0.006	55.682	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	248	TYR	0	-0.036	-0.022	55.606	0.000	0.000	0.000	0.000	0.000	0.000
239	B	249	THR	0	-0.010	-0.022	52.172	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	250	SER	0	0.009	-0.002	51.132	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	251	ASN	0	-0.051	-0.013	50.573	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	252	ILE	0	-0.030	-0.013	50.855	0.000	0.000	0.000	0.000	0.000	0.000
243	B	253	LEU	0	-0.001	0.013	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	254	PRO	0	-0.012	0.001	43.123	0.001	0.001	0.000	0.000	0.000	0.000
245	B	255	ARG	1	0.917	0.961	44.575	0.031	0.031	0.000	0.000	0.000	0.000
246	B	256	LEU	0	0.038	0.020	40.913	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	257	PRO	0	-0.037	0.004	41.876	0.002	0.002	0.000	0.000	0.000	0.000
248	B	258	ALA	0	0.000	-0.014	42.615	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	259	THR	0	-0.032	-0.008	44.753	0.001	0.001	0.000	0.000	0.000	0.000
250	B	260	THR	0	-0.010	-0.043	44.871	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	261	VAL	0	0.044	0.018	46.854	0.001	0.001	0.000	0.000	0.000	0.000
252	B	262	ILE	0	0.031	0.015	48.792	0.002	0.002	0.000	0.000	0.000	0.000
253	B	263	ASP	-1	-0.814	-0.871	48.856	-0.037	-0.037	0.000	0.000	0.000	0.000
254	B	264	GLN	0	0.003	-0.001	49.515	0.001	0.001	0.000	0.000	0.000	0.000
255	B	265	MET	0	-0.030	-0.010	52.796	0.001	0.001	0.000	0.000	0.000	0.000
256	B	266	ILE	0	0.023	0.011	54.618	0.002	0.002	0.000	0.000	0.000	0.000
257	B	267	ILE	0	-0.022	-0.011	53.277	0.002	0.002	0.000	0.000	0.000	0.000
258	B	268	ALA	0	-0.004	0.004	56.853	0.001	0.001	0.000	0.000	0.000	0.000
259	B	269	GLY	0	0.020	-0.002	58.734	0.001	0.001	0.000	0.000	0.000	0.000
260	B	270	TYR	0	0.012	-0.013	58.105	0.002	0.002	0.000	0.000	0.000	0.000
261	B	271	GLY	0	0.003	0.008	61.111	0.001	0.001	0.000	0.000	0.000	0.000
262	B	272	SER	0	0.009	0.008	62.795	0.001	0.001	0.000	0.000	0.000	0.000
263	B	273	ILE	0	0.037	0.012	64.776	0.001	0.001	0.000	0.000	0.000	0.000
264	B	274	PHE	0	0.001	-0.002	65.576	0.001	0.001	0.000	0.000	0.000	0.000
265	B	275	ALA	0	0.011	-0.008	66.506	0.001	0.001	0.000	0.000	0.000	0.000
266	B	276	ALA	0	0.004	0.006	68.221	0.001	0.001	0.000	0.000	0.000	0.000
267	B	277	ILE	0	0.006	0.002	69.892	0.001	0.001	0.000	0.000	0.000	0.000
268	B	278	LEU	0	-0.011	0.005	69.201	0.001	0.001	0.000	0.000	0.000	0.000
269	B	279	LEU	0	0.015	0.002	71.138	0.001	0.001	0.000	0.000	0.000	0.000
270	B	280	ILE	0	-0.048	-0.011	73.992	0.001	0.001	0.000	0.000	0.000	0.000
271	B	281	ILE	0	-0.021	-0.020	75.392	0.001	0.001	0.000	0.000	0.000	0.000
272	B	282	PHE	0	-0.046	-0.025	76.148	0.000	0.000	0.000	0.000	0.000	0.000
273	B	283	ALA	0	0.003	-0.020	78.116	0.000	0.000	0.000	0.000	0.000	0.000
274	B	284	HIS	1	0.795	0.917	80.255	0.016	0.016	0.000	0.000	0.000	0.000
275	B	285	HIS	0	0.018	-0.001	81.727	0.000	0.000	0.000	0.000	0.000	0.000
276	B	286	ARG	1	0.831	0.933	79.463	0.018	0.018	0.000	0.000	0.000	0.000
277	B	287	GLN	0	-0.075	-0.049	82.448	0.000	0.000	0.000	0.000	0.000	0.000
278	B	288	ALA	0	0.009	0.003	85.846	0.000	0.000	0.000	0.000	0.000	0.000
279	B	289	ASN	0	-0.032	-0.043	89.159	0.000	0.000	0.000	0.000	0.000	0.000
280	B	290	GLY	0	0.012	0.024	88.603	0.000	0.000	0.000	0.000	0.000	0.000
281	B	291	VAL	0	-0.036	-0.011	86.942	0.000	0.000	0.000	0.000	0.000	0.000
282	B	292	GLU	-1	-0.708	-0.850	83.891	-0.016	-0.016	0.000	0.000	0.000	0.000
283	B	293	ASP	-1	-0.773	-0.875	81.308	-0.018	-0.018	0.000	0.000	0.000	0.000
284	B	294	ASP	-1	-0.853	-0.915	82.058	-0.016	-0.016	0.000	0.000	0.000	0.000
285	B	295	LEU	0	-0.078	-0.040	81.309	0.000	0.000	0.000	0.000	0.000	0.000
286	B	296	LEU	0	-0.043	-0.028	75.679	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	297	ILE	0	0.051	0.020	77.396	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	298	GLN	0	0.041	0.007	77.365	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	299	ARG	1	0.931	0.986	75.288	0.020	0.020	0.000	0.000	0.000	0.000
290	B	300	CYS	0	-0.022	-0.020	72.643	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	301	ARG	1	0.847	0.937	72.524	0.017	0.017	0.000	0.000	0.000	0.000
292	B	302	LEU	0	-0.045	-0.004	70.896	0.000	0.000	0.000	0.000	0.000	0.000
293	B	303	ALA	0	-0.004	-0.013	70.388	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	304	PHE	0	-0.021	-0.009	67.079	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	305	PRO	0	0.034	0.014	66.558	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	306	LEU	0	-0.003	0.010	64.911	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	307	GLY	0	0.010	-0.003	64.392	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	308	PHE	0	0.005	0.006	59.209	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	309	LEU	0	0.012	0.001	60.556	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	310	ALA	0	-0.020	-0.008	59.802	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	311	ILE	0	-0.008	-0.014	58.214	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	312	GLY	0	0.011	0.008	56.398	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	313	CYS	0	-0.046	-0.030	54.873	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	314	VAL	0	-0.027	-0.013	54.177	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.016	0.003	51.499	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	316	VAL	0	-0.064	-0.021	49.048	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	317	ILE	0	-0.048	-0.010	47.837	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:PRO)