FMO DATABASE

FMODB ID: V5YL1

Calculation Name: 5UN0-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UN0

Chain ID: 1

ChEMBL ID:

UniProt ID: O33260

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	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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2723186.450409
FMO2-HF: Nuclear repulsion	2632730.683453
FMO2-HF: Total energy	-90455.766956
FMO2-MP2: Total energy	-90719.048285

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(1:16:MET)

Summations of interaction energy for fragment #1(1:16:MET)

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.
-35.551	-21.818	20.539	-13.953	-20.315	-0.093

Interaction energy analysis for fragmet #1(1:16:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : 0.004

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	1	18	VAL	0	-0.008	-0.007	3.819	-0.066	3.050	-0.010	-1.720	-1.385	0.007
4	1	19	VAL	0	-0.005	-0.001	6.258	-0.377	-0.377	0.000	0.000	0.000	0.000
5	1	20	ALA	0	-0.020	-0.010	9.620	0.303	0.303	0.000	0.000	0.000	0.000
6	1	21	ALA	0	0.024	0.022	12.281	-0.118	-0.118	0.000	0.000	0.000	0.000
7	1	22	PHE	0	-0.010	-0.024	15.133	0.055	0.055	0.000	0.000	0.000	0.000
8	1	23	GLU	-1	-0.820	-0.920	19.007	0.259	0.259	0.000	0.000	0.000	0.000
9	1	24	GLY	0	0.013	-0.005	22.149	-0.010	-0.010	0.000	0.000	0.000	0.000
10	1	25	TRP	0	-0.063	-0.032	25.657	-0.013	-0.013	0.000	0.000	0.000	0.000
11	1	26	ASN	0	-0.053	-0.045	21.529	-0.044	-0.044	0.000	0.000	0.000	0.000
12	1	27	ASP	-1	-0.768	-0.875	21.610	0.090	0.090	0.000	0.000	0.000	0.000
13	1	28	ALA	0	-0.018	0.003	23.723	0.017	0.017	0.000	0.000	0.000	0.000
14	1	29	GLY	0	0.021	0.002	26.713	-0.009	-0.009	0.000	0.000	0.000	0.000
15	1	30	ASP	-1	-0.933	-0.969	23.944	0.141	0.141	0.000	0.000	0.000	0.000
16	1	31	ALA	0	0.047	0.027	22.454	0.025	0.025	0.000	0.000	0.000	0.000
17	1	32	ALA	0	-0.032	-0.022	18.242	0.005	0.005	0.000	0.000	0.000	0.000
18	1	33	GLY	0	0.020	-0.006	17.623	0.042	0.042	0.000	0.000	0.000	0.000
19	1	34	ASP	-1	-0.870	-0.909	18.401	0.248	0.248	0.000	0.000	0.000	0.000
20	1	35	ALA	0	-0.006	-0.006	17.107	0.031	0.031	0.000	0.000	0.000	0.000
21	1	36	VAL	0	0.004	-0.009	12.727	0.043	0.043	0.000	0.000	0.000	0.000
22	1	37	ALA	0	0.009	0.009	14.650	0.121	0.121	0.000	0.000	0.000	0.000
23	1	38	HIS	0	-0.006	-0.015	17.232	0.051	0.051	0.000	0.000	0.000	0.000
24	1	39	LEU	0	-0.030	-0.010	11.804	0.011	0.011	0.000	0.000	0.000	0.000
25	1	40	ALA	0	0.005	-0.002	13.041	0.092	0.092	0.000	0.000	0.000	0.000
26	1	41	ALA	0	-0.019	-0.006	14.003	0.049	0.049	0.000	0.000	0.000	0.000
27	1	42	SER	0	-0.073	-0.050	15.666	-0.017	-0.017	0.000	0.000	0.000	0.000
28	1	43	TRP	0	-0.046	-0.048	10.155	-0.036	-0.036	0.000	0.000	0.000	0.000
29	1	44	GLN	0	-0.061	-0.026	13.000	0.160	0.160	0.000	0.000	0.000	0.000
30	1	45	ALA	0	0.002	0.007	11.017	0.098	0.098	0.000	0.000	0.000	0.000
31	1	46	LEU	0	-0.003	0.000	9.126	-0.279	-0.279	0.000	0.000	0.000	0.000
32	1	47	PRO	0	-0.034	-0.032	9.772	0.379	0.379	0.000	0.000	0.000	0.000
33	1	48	ILE	0	-0.060	-0.022	6.244	0.031	0.031	0.000	0.000	0.000	0.000
34	1	49	VAL	0	-0.023	-0.012	10.165	-0.144	-0.144	0.000	0.000	0.000	0.000
35	1	50	GLU	-1	-0.846	-0.908	12.564	0.603	0.603	0.000	0.000	0.000	0.000
36	1	51	ILE	0	-0.043	-0.011	14.134	-0.060	-0.060	0.000	0.000	0.000	0.000
37	1	52	ASP	-1	-0.874	-0.971	17.709	0.304	0.304	0.000	0.000	0.000	0.000
38	1	53	ASP	-1	-0.914	-0.939	21.103	0.194	0.194	0.000	0.000	0.000	0.000
39	1	54	GLU	-1	-0.882	-0.951	23.111	0.150	0.150	0.000	0.000	0.000	0.000
40	1	55	ALA	0	-0.109	-0.049	24.535	-0.026	-0.026	0.000	0.000	0.000	0.000
41	1	56	TYR	0	-0.086	-0.079	19.299	-0.056	-0.056	0.000	0.000	0.000	0.000
42	1	57	TYR	0	-0.028	-0.024	20.788	-0.010	-0.010	0.000	0.000	0.000	0.000
43	1	58	ASP	-1	-0.841	-0.911	26.495	0.091	0.091	0.000	0.000	0.000	0.000
44	1	59	TYR	0	0.069	0.017	26.225	-0.008	-0.008	0.000	0.000	0.000	0.000
45	1	60	GLN	0	-0.052	-0.034	31.374	0.001	0.001	0.000	0.000	0.000	0.000
46	1	61	VAL	0	-0.051	-0.027	29.934	-0.006	-0.006	0.000	0.000	0.000	0.000
47	1	62	ASN	0	-0.003	-0.008	25.793	0.005	0.005	0.000	0.000	0.000	0.000
48	1	63	ARG	1	0.830	0.914	28.901	-0.096	-0.096	0.000	0.000	0.000	0.000
49	1	64	PRO	0	0.021	0.015	29.051	0.009	0.009	0.000	0.000	0.000	0.000
50	1	65	VAL	0	-0.007	0.015	28.758	-0.017	-0.017	0.000	0.000	0.000	0.000
51	1	66	ILE	0	-0.024	-0.015	30.477	0.011	0.011	0.000	0.000	0.000	0.000
52	1	67	ARG	1	0.855	0.914	28.900	-0.258	-0.258	0.000	0.000	0.000	0.000
53	1	68	GLN	0	-0.013	-0.020	33.834	0.001	0.001	0.000	0.000	0.000	0.000
54	1	69	VAL	0	-0.026	-0.021	36.227	0.000	0.000	0.000	0.000	0.000	0.000
55	1	70	ASP	-1	-0.901	-0.951	39.114	0.134	0.134	0.000	0.000	0.000	0.000
56	1	71	GLY	0	-0.009	0.006	42.287	-0.004	-0.004	0.000	0.000	0.000	0.000
57	1	72	VAL	0	-0.038	-0.018	38.691	-0.001	-0.001	0.000	0.000	0.000	0.000
58	1	73	THR	0	0.023	0.009	35.291	0.002	0.002	0.000	0.000	0.000	0.000
59	1	74	ARG	1	0.872	0.923	33.720	-0.186	-0.186	0.000	0.000	0.000	0.000
60	1	75	GLU	-1	-0.797	-0.869	26.773	0.313	0.313	0.000	0.000	0.000	0.000
61	1	76	LEU	0	-0.033	-0.019	29.576	-0.022	-0.022	0.000	0.000	0.000	0.000
62	1	77	GLN	0	-0.018	0.000	23.852	0.028	0.028	0.000	0.000	0.000	0.000
63	1	78	TRP	0	0.073	0.034	24.705	-0.043	-0.043	0.000	0.000	0.000	0.000
64	1	79	PRO	0	-0.037	-0.006	23.792	0.031	0.031	0.000	0.000	0.000	0.000
65	1	80	ALA	0	0.068	0.030	19.495	-0.007	-0.007	0.000	0.000	0.000	0.000
66	1	81	MET	0	-0.045	0.008	14.367	-0.020	-0.020	0.000	0.000	0.000	0.000
67	1	82	ARG	1	0.804	0.896	15.223	-0.397	-0.397	0.000	0.000	0.000	0.000
68	1	83	ILE	0	0.012	0.002	8.850	0.018	0.018	0.000	0.000	0.000	0.000
69	1	84	SER	0	-0.013	-0.013	9.681	-0.066	-0.066	0.000	0.000	0.000	0.000
70	1	85	HIS	0	-0.020	-0.020	3.469	-1.567	-0.733	0.150	-0.211	-0.772	0.002
71	1	86	CYS	0	0.026	0.025	6.240	-1.297	-1.297	0.000	0.000	0.000	0.000
72	1	87	ARG	1	0.798	0.862	4.193	-0.805	-0.617	-0.001	-0.011	-0.175	0.000
73	1	88	PRO	0	0.034	0.038	8.212	-0.241	-0.241	0.000	0.000	0.000	0.000
74	1	89	PRO	0	-0.028	-0.024	11.091	-0.049	-0.049	0.000	0.000	0.000	0.000
75	1	90	GLY	0	-0.027	0.000	13.253	-0.025	-0.025	0.000	0.000	0.000	0.000
76	1	91	SER	0	-0.029	-0.019	9.068	-0.155	-0.155	0.000	0.000	0.000	0.000
77	1	92	ASP	-1	-0.880	-0.937	7.777	0.635	0.635	0.000	0.000	0.000	0.000
78	1	93	ARG	1	0.806	0.898	4.256	1.128	1.295	-0.001	-0.007	-0.158	0.000
79	1	94	ASP	-1	-0.770	-0.849	2.123	-1.006	0.050	5.906	-2.371	-4.591	-0.014
80	1	95	VAL	0	-0.020	-0.017	3.109	-3.558	-1.701	0.264	-1.182	-0.938	-0.010
81	1	96	VAL	0	-0.014	-0.008	2.779	-0.206	0.777	0.478	-0.284	-1.177	0.001
82	1	97	LEU	0	-0.022	-0.001	5.285	-1.223	-1.232	-0.001	-0.004	0.015	0.000
83	1	98	MET	0	-0.027	-0.023	7.664	0.056	0.056	0.000	0.000	0.000	0.000
84	1	99	CYS	0	0.016	0.000	11.648	-0.187	-0.187	0.000	0.000	0.000	0.000
85	1	100	GLY	0	0.064	0.031	15.466	0.068	0.068	0.000	0.000	0.000	0.000
86	1	101	VAL	0	0.003	0.022	18.721	-0.049	-0.049	0.000	0.000	0.000	0.000
87	1	102	GLU	-1	-0.777	-0.881	21.275	0.047	0.047	0.000	0.000	0.000	0.000
88	1	103	PRO	0	0.010	0.026	20.454	-0.002	-0.002	0.000	0.000	0.000	0.000
89	1	104	ASN	0	0.019	0.017	23.303	-0.013	-0.013	0.000	0.000	0.000	0.000
90	1	105	MET	0	-0.043	-0.017	25.531	-0.022	-0.022	0.000	0.000	0.000	0.000
91	1	106	ARG	1	0.937	0.955	23.833	-0.065	-0.065	0.000	0.000	0.000	0.000
92	1	107	TRP	0	0.040	0.017	21.477	-0.010	-0.010	0.000	0.000	0.000	0.000
93	1	108	ARG	1	0.915	0.971	20.045	0.077	0.077	0.000	0.000	0.000	0.000
94	1	109	THR	0	0.035	0.017	19.335	-0.017	-0.017	0.000	0.000	0.000	0.000
95	1	110	PHE	0	0.073	0.044	17.093	0.014	0.014	0.000	0.000	0.000	0.000
96	1	111	CYS	0	-0.033	-0.013	15.536	0.032	0.032	0.000	0.000	0.000	0.000
97	1	112	ASP	-1	-0.900	-0.963	14.568	-0.126	-0.126	0.000	0.000	0.000	0.000
98	1	113	GLU	-1	-0.872	-0.921	14.711	0.350	0.350	0.000	0.000	0.000	0.000
99	1	114	LEU	0	0.018	0.001	11.821	0.107	0.107	0.000	0.000	0.000	0.000
100	1	115	LEU	0	-0.025	-0.010	10.129	0.016	0.016	0.000	0.000	0.000	0.000
101	1	116	ALA	0	-0.003	0.006	10.250	-0.122	-0.122	0.000	0.000	0.000	0.000
102	1	117	VAL	0	-0.025	-0.010	7.805	0.111	0.111	0.000	0.000	0.000	0.000
103	1	118	ILE	0	0.019	0.001	5.941	0.564	0.564	0.000	0.000	0.000	0.000
104	1	119	ASP	-1	-0.842	-0.905	5.774	-0.937	-0.937	0.000	0.000	0.000	0.000
105	1	120	LYS	1	0.741	0.845	7.731	-0.128	-0.128	0.000	0.000	0.000	0.000
106	1	121	LEU	0	-0.021	-0.004	3.364	-1.084	0.069	0.692	-0.377	-1.469	0.004
107	1	122	ASN	0	-0.096	-0.042	2.515	-3.577	-1.295	1.742	-1.590	-2.434	-0.019
108	1	123	VAL	0	-0.013	0.003	2.069	-9.411	-8.090	5.351	-3.030	-3.642	-0.027
109	1	124	ASP	-1	-0.868	-0.918	1.986	-15.722	-15.087	5.970	-3.149	-3.457	-0.037
110	1	125	THR	0	-0.096	-0.071	4.591	2.288	2.438	-0.001	-0.017	-0.132	0.000
111	1	126	VAL	0	0.013	0.008	6.608	-0.238	-0.238	0.000	0.000	0.000	0.000
112	1	127	VAL	0	-0.006	-0.002	9.166	0.107	0.107	0.000	0.000	0.000	0.000
113	1	128	ILE	0	-0.019	-0.009	11.752	0.173	0.173	0.000	0.000	0.000	0.000
114	1	129	LEU	0	-0.007	0.003	14.442	-0.040	-0.040	0.000	0.000	0.000	0.000
115	1	130	GLY	0	0.072	0.022	16.906	0.039	0.039	0.000	0.000	0.000	0.000
116	1	131	ALA	0	-0.013	-0.009	20.503	-0.018	-0.018	0.000	0.000	0.000	0.000
117	1	132	LEU	0	-0.016	0.001	24.109	0.007	0.007	0.000	0.000	0.000	0.000
118	1	133	LEU	0	0.012	0.010	27.660	0.000	0.000	0.000	0.000	0.000	0.000
119	1	134	ALA	0	-0.030	-0.031	31.293	-0.010	-0.010	0.000	0.000	0.000	0.000
120	1	135	ASP	-1	-0.861	-0.907	33.435	-0.028	-0.028	0.000	0.000	0.000	0.000
121	1	136	THR	0	-0.027	-0.012	32.029	-0.012	-0.012	0.000	0.000	0.000	0.000
122	1	137	PRO	0	-0.014	-0.003	35.479	0.007	0.007	0.000	0.000	0.000	0.000
123	1	138	HIS	0	0.061	0.032	34.361	-0.006	-0.006	0.000	0.000	0.000	0.000
124	1	139	THR	0	-0.015	0.008	34.567	0.000	0.000	0.000	0.000	0.000	0.000
125	1	140	ARG	1	0.889	0.935	34.911	0.041	0.041	0.000	0.000	0.000	0.000
126	1	141	PRO	0	-0.027	-0.023	30.066	0.005	0.005	0.000	0.000	0.000	0.000
127	1	142	VAL	0	0.044	0.036	26.161	-0.002	-0.002	0.000	0.000	0.000	0.000
128	1	143	PRO	0	0.000	0.014	27.745	-0.017	-0.017	0.000	0.000	0.000	0.000
129	1	144	VAL	0	-0.022	-0.010	22.099	0.006	0.006	0.000	0.000	0.000	0.000
130	1	145	SER	0	-0.040	-0.004	24.430	-0.014	-0.014	0.000	0.000	0.000	0.000
131	1	146	GLY	0	0.052	0.006	21.397	0.003	0.003	0.000	0.000	0.000	0.000
132	1	147	ALA	0	-0.025	-0.003	20.345	0.017	0.017	0.000	0.000	0.000	0.000
133	1	148	ALA	0	0.021	0.002	17.204	-0.038	-0.038	0.000	0.000	0.000	0.000
134	1	149	TYR	0	0.041	0.028	13.631	0.045	0.045	0.000	0.000	0.000	0.000
135	1	150	SER	0	0.001	0.009	17.197	0.038	0.038	0.000	0.000	0.000	0.000
136	1	151	ALA	0	0.052	0.026	19.704	0.004	0.004	0.000	0.000	0.000	0.000
137	1	152	ALA	0	-0.005	0.001	19.491	0.019	0.019	0.000	0.000	0.000	0.000
138	1	153	SER	0	-0.034	-0.027	16.486	-0.007	-0.007	0.000	0.000	0.000	0.000
139	1	154	ALA	0	0.048	0.020	18.276	0.007	0.007	0.000	0.000	0.000	0.000
140	1	155	ARG	1	0.915	0.966	17.021	0.617	0.617	0.000	0.000	0.000	0.000
141	1	156	GLN	0	-0.047	-0.023	16.628	0.023	0.023	0.000	0.000	0.000	0.000
142	1	157	PHE	0	-0.001	-0.010	19.357	0.032	0.032	0.000	0.000	0.000	0.000
143	1	158	GLY	0	-0.029	0.002	24.614	-0.016	-0.016	0.000	0.000	0.000	0.000
144	1	159	LEU	0	-0.042	-0.017	27.318	0.013	0.013	0.000	0.000	0.000	0.000
145	1	160	GLN	0	0.031	0.007	25.583	-0.002	-0.002	0.000	0.000	0.000	0.000
146	1	161	GLH	0	-0.036	-0.070	24.877	0.009	0.009	0.000	0.000	0.000	0.000
147	1	162	THR	0	0.031	0.006	27.257	-0.004	-0.004	0.000	0.000	0.000	0.000
148	1	163	ARG	0	0.009	0.062	23.792	0.014	0.014	0.000	0.000	0.000	0.000
149	1	164	TYR	0	-0.026	-0.022	28.783	-0.015	-0.015	0.000	0.000	0.000	0.000
150	1	165	GLU	-1	-0.968	-0.980	30.081	-0.128	-0.128	0.000	0.000	0.000	0.000
151	1	166	GLY	0	-0.010	0.000	31.217	0.011	0.011	0.000	0.000	0.000	0.000
152	1	167	PRO	0	-0.046	-0.019	30.013	-0.008	-0.008	0.000	0.000	0.000	0.000
153	1	168	THR	0	0.000	-0.009	24.261	-0.004	-0.004	0.000	0.000	0.000	0.000
154	1	169	GLY	0	0.079	0.048	23.954	0.012	0.012	0.000	0.000	0.000	0.000
155	1	170	ILE	0	-0.036	-0.030	18.508	-0.035	-0.035	0.000	0.000	0.000	0.000
156	1	171	ALA	0	0.044	0.030	17.694	-0.025	-0.025	0.000	0.000	0.000	0.000
157	1	172	GLY	0	0.009	0.006	17.728	-0.061	-0.061	0.000	0.000	0.000	0.000
158	1	173	VAL	0	-0.051	-0.030	19.626	-0.047	-0.047	0.000	0.000	0.000	0.000
159	1	174	PHE	0	0.079	0.021	10.643	-0.055	-0.055	0.000	0.000	0.000	0.000
160	1	175	GLN	0	-0.020	-0.008	14.992	-0.042	-0.042	0.000	0.000	0.000	0.000
161	1	176	SER	0	0.018	0.002	15.973	-0.079	-0.079	0.000	0.000	0.000	0.000
162	1	177	ALA	0	-0.042	-0.016	15.942	-0.026	-0.026	0.000	0.000	0.000	0.000
163	1	178	CYS	0	-0.040	-0.013	11.950	-0.050	-0.050	0.000	0.000	0.000	0.000
164	1	179	VAL	0	0.001	0.001	13.599	-0.100	-0.100	0.000	0.000	0.000	0.000
165	1	180	GLY	0	-0.053	-0.024	15.967	-0.013	-0.013	0.000	0.000	0.000	0.000
166	1	181	ALA	0	-0.035	-0.014	13.428	0.034	0.034	0.000	0.000	0.000	0.000
167	1	182	GLY	0	-0.043	-0.017	13.470	-0.071	-0.071	0.000	0.000	0.000	0.000
168	1	183	ILE	0	0.002	0.001	8.507	-0.145	-0.145	0.000	0.000	0.000	0.000
169	1	184	PRO	0	-0.051	-0.022	9.208	0.306	0.306	0.000	0.000	0.000	0.000
170	1	185	ALA	0	0.063	0.029	10.518	-0.195	-0.195	0.000	0.000	0.000	0.000
171	1	186	VAL	0	-0.043	-0.027	13.038	0.119	0.119	0.000	0.000	0.000	0.000
172	1	187	THR	0	-0.043	-0.012	14.759	0.035	0.035	0.000	0.000	0.000	0.000
173	1	188	PHE	0	-0.007	-0.014	15.097	-0.002	-0.002	0.000	0.000	0.000	0.000
174	1	189	TRP	0	0.039	0.014	19.435	0.053	0.053	0.000	0.000	0.000	0.000
175	1	190	ALA	0	0.008	0.004	22.652	-0.012	-0.012	0.000	0.000	0.000	0.000
176	1	191	ALA	0	-0.006	-0.005	24.690	0.012	0.012	0.000	0.000	0.000	0.000
177	1	192	VAL	0	0.010	-0.001	27.509	0.002	0.002	0.000	0.000	0.000	0.000
178	1	193	PRO	0	0.010	0.004	30.213	-0.003	-0.003	0.000	0.000	0.000	0.000
179	1	194	HIS	0	0.002	0.006	34.063	0.013	0.013	0.000	0.000	0.000	0.000
180	1	195	TYR	0	0.004	-0.011	35.442	0.006	0.006	0.000	0.000	0.000	0.000
181	1	196	VAL	0	-0.058	-0.034	33.638	0.005	0.005	0.000	0.000	0.000	0.000
182	1	197	SER	0	-0.003	-0.013	32.154	0.001	0.001	0.000	0.000	0.000	0.000
183	1	198	HIS	0	-0.051	-0.023	31.513	0.008	0.008	0.000	0.000	0.000	0.000
184	1	199	PRO	0	0.014	0.010	27.772	-0.005	-0.005	0.000	0.000	0.000	0.000
185	1	200	PRO	0	-0.014	0.015	27.393	0.008	0.008	0.000	0.000	0.000	0.000
186	1	201	ASN	0	0.027	0.012	27.123	-0.015	-0.015	0.000	0.000	0.000	0.000
187	1	202	PRO	0	0.090	0.045	25.233	-0.004	-0.004	0.000	0.000	0.000	0.000
188	1	203	LYS	1	0.776	0.870	25.241	0.001	0.001	0.000	0.000	0.000	0.000
189	1	204	ALA	0	0.006	-0.004	24.941	-0.018	-0.018	0.000	0.000	0.000	0.000
190	1	205	THR	0	-0.008	-0.016	20.516	-0.029	-0.029	0.000	0.000	0.000	0.000
191	1	206	ILE	0	-0.028	-0.016	20.684	-0.011	-0.011	0.000	0.000	0.000	0.000
192	1	207	ALA	0	-0.045	-0.016	21.462	-0.023	-0.023	0.000	0.000	0.000	0.000
193	1	208	LEU	0	-0.003	-0.009	18.557	-0.044	-0.044	0.000	0.000	0.000	0.000
194	1	209	LEU	0	-0.018	-0.001	16.083	-0.041	-0.041	0.000	0.000	0.000	0.000
195	1	210	ARG	1	0.953	0.976	16.620	0.015	0.015	0.000	0.000	0.000	0.000
196	1	211	ARG	1	0.804	0.894	17.543	0.218	0.218	0.000	0.000	0.000	0.000
197	1	212	VAL	0	0.012	0.015	11.579	-0.102	-0.102	0.000	0.000	0.000	0.000
198	1	213	GLU	-1	-0.839	-0.915	12.755	-0.205	-0.205	0.000	0.000	0.000	0.000
199	1	214	ASP	-1	-0.874	-0.921	14.134	-0.397	-0.397	0.000	0.000	0.000	0.000
200	1	215	VAL	0	-0.105	-0.048	10.906	-0.076	-0.076	0.000	0.000	0.000	0.000
201	1	216	LEU	0	-0.022	-0.016	7.701	-0.286	-0.286	0.000	0.000	0.000	0.000
202	1	217	ASP	-1	-0.880	-0.919	9.582	-0.643	-0.643	0.000	0.000	0.000	0.000
203	1	218	VAL	0	-0.053	-0.037	9.333	0.063	0.063	0.000	0.000	0.000	0.000
204	1	219	GLU	-1	-0.956	-0.960	12.454	0.022	0.022	0.000	0.000	0.000	0.000
205	1	220	VAL	0	0.016	-0.011	14.787	0.081	0.081	0.000	0.000	0.000	0.000
206	1	221	PRO	0	-0.007	0.005	16.303	-0.030	-0.030	0.000	0.000	0.000	0.000
207	1	222	LEU	0	0.022	0.006	19.596	0.027	0.027	0.000	0.000	0.000	0.000
208	1	223	ALA	0	-0.006	-0.014	21.763	0.007	0.007	0.000	0.000	0.000	0.000
209	1	224	ASP	-1	-0.850	-0.916	24.127	0.101	0.101	0.000	0.000	0.000	0.000
210	1	225	LEU	0	0.038	0.037	21.546	-0.018	-0.018	0.000	0.000	0.000	0.000
211	1	226	PRO	0	-0.021	-0.026	25.416	-0.015	-0.015	0.000	0.000	0.000	0.000
212	1	227	ALA	0	0.001	0.011	28.314	-0.010	-0.010	0.000	0.000	0.000	0.000
213	1	228	GLN	0	-0.048	-0.040	27.303	-0.003	-0.003	0.000	0.000	0.000	0.000
214	1	229	ALA	0	-0.003	0.001	28.355	-0.004	-0.004	0.000	0.000	0.000	0.000
215	1	230	GLU	-1	-0.853	-0.918	30.391	0.021	0.021	0.000	0.000	0.000	0.000
216	1	231	ALA	0	-0.035	-0.019	33.576	-0.004	-0.004	0.000	0.000	0.000	0.000
217	1	232	TRP	0	0.015	0.007	31.585	-0.010	-0.010	0.000	0.000	0.000	0.000
218	1	233	GLU	-1	-0.818	-0.902	33.549	-0.007	-0.007	0.000	0.000	0.000	0.000
219	1	234	ARG	1	0.717	0.837	35.610	-0.051	-0.051	0.000	0.000	0.000	0.000
220	1	235	GLU	-1	-0.820	-0.904	37.600	0.049	0.049	0.000	0.000	0.000	0.000
221	1	236	ILE	0	0.007	0.018	34.581	0.001	0.001	0.000	0.000	0.000	0.000
222	1	237	THR	0	-0.085	-0.057	39.026	-0.006	-0.006	0.000	0.000	0.000	0.000
223	1	238	GLU	-1	-0.957	-0.968	41.531	0.039	0.039	0.000	0.000	0.000	0.000
224	1	239	THR	0	-0.062	-0.021	42.137	0.000	0.000	0.000	0.000	0.000	0.000
225	1	240	ILE	0	-0.009	-0.004	43.413	-0.003	-0.003	0.000	0.000	0.000	0.000
226	1	241	ALA	0	-0.042	-0.027	46.251	-0.003	-0.003	0.000	0.000	0.000	0.000
227	1	242	GLU	-1	-0.996	-0.993	49.894	0.005	0.005	0.000	0.000	0.000	0.000
228	1	243	ASP	-1	-0.921	-0.956	45.738	0.010	0.010	0.000	0.000	0.000	0.000
229	1	244	HIS	0	-0.041	-0.039	45.694	-0.002	-0.002	0.000	0.000	0.000	0.000
230	1	245	GLU	-1	-0.816	-0.903	41.176	-0.012	-0.012	0.000	0.000	0.000	0.000
231	1	246	LEU	0	-0.008	-0.012	40.925	-0.005	-0.005	0.000	0.000	0.000	0.000
232	1	247	ALA	0	-0.040	-0.017	42.943	-0.005	-0.005	0.000	0.000	0.000	0.000
233	1	248	GLU	-1	-0.958	-0.975	44.637	-0.030	-0.030	0.000	0.000	0.000	0.000
234	1	249	TYR	0	-0.019	-0.032	38.673	-0.004	-0.004	0.000	0.000	0.000	0.000
235	1	250	VAL	0	-0.068	-0.032	39.525	-0.005	-0.005	0.000	0.000	0.000	0.000
236	1	251	GLN	0	-0.051	-0.013	40.714	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:16:MET)