FMO DATABASE

FMODB ID: 72Y5K

Calculation Name: 5UUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UUJ

Chain ID: A

ChEMBL ID:

UniProt ID: B4XYC8

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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6007668.195199
FMO2-HF: Nuclear repulsion	5864773.768006
FMO2-HF: Total energy	-142894.427193
FMO2-MP2: Total energy	-143313.517226

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-16.833	-7.395	11.922	-6.164	-15.196	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ALA	0	0.016	0.016	2.802	-2.903	-0.327	0.131	-1.220	-1.486	0.000
4	A	4	SER	0	0.012	0.004	4.727	0.496	0.556	-0.001	-0.010	-0.049	0.000
5	A	5	TRP	0	0.018	-0.017	7.704	-0.130	-0.130	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.880	0.939	10.147	0.444	0.444	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.045	0.048	6.565	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.028	0.020	6.297	0.055	0.055	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.050	-0.029	8.414	0.126	0.126	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.035	0.018	11.035	0.085	0.085	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.058	-0.025	7.918	0.073	0.073	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.887	0.939	9.924	0.468	0.468	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.022	-0.020	12.144	0.066	0.066	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.020	0.001	10.900	0.113	0.113	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.853	0.944	10.889	0.223	0.223	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.044	-0.032	14.179	0.057	0.057	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.001	-0.011	17.269	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.054	-0.010	18.166	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.802	-0.892	17.535	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.008	-0.001	16.316	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.748	0.845	19.430	0.175	0.175	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.022	0.006	21.069	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.009	-0.004	23.731	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.009	0.026	23.007	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.018	-0.022	25.379	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.009	-0.021	26.609	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.024	-0.042	27.176	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.852	-0.890	23.310	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.028	-0.011	22.494	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.029	-0.016	22.510	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.028	0.017	23.205	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.833	0.925	16.078	0.131	0.131	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.036	-0.018	18.328	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.028	0.022	19.011	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.048	0.018	21.406	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.024	-0.015	23.758	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.026	0.024	26.309	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.025	0.001	28.674	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.063	-0.022	32.092	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.006	-0.001	33.813	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.038	0.009	33.760	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.053	0.023	34.391	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.010	-0.003	30.249	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.023	0.017	29.811	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.781	-0.882	29.868	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.026	-0.004	29.971	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.005	-0.016	25.876	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.030	0.028	25.705	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.011	0.021	27.016	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.020	-0.028	26.223	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.715	0.831	20.251	0.137	0.137	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.017	0.000	24.199	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.004	-0.017	26.043	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.040	-0.021	27.403	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.041	0.004	29.767	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.767	-0.864	31.287	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.825	0.907	32.849	0.068	0.068	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.883	-0.935	33.863	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.062	-0.042	31.733	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.028	0.014	30.855	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.036	-0.045	33.324	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.806	0.875	34.852	0.056	0.056	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.685	-0.823	30.822	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.074	-0.033	34.280	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.058	-0.024	36.222	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.900	-0.929	36.093	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.060	-0.026	36.942	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.025	-0.001	32.247	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.060	-0.032	29.038	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.007	0.008	31.793	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.874	0.951	32.335	0.038	0.038	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.066	0.018	32.401	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.004	0.009	32.544	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.075	0.032	28.247	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.083	0.044	23.855	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.806	0.892	24.206	0.061	0.061	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.009	0.015	28.859	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.041	-0.026	29.408	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.016	0.004	31.207	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.037	26.317	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.001	0.006	29.059	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.007	-0.020	26.160	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.976	0.981	25.743	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.016	0.009	28.723	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.055	0.030	27.985	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.931	-0.955	24.359	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.017	-0.007	26.245	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.030	0.017	28.587	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.041	0.002	24.350	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.056	0.017	21.409	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.042	-0.017	25.961	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.015	-0.011	28.006	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.004	-0.002	22.499	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.068	-0.003	27.009	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.002	0.008	29.237	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.006	-0.007	27.470	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.104	-0.057	28.032	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.034	0.022	30.481	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.059	-0.037	33.290	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	TRP	0	0.037	0.002	34.541	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.012	0.011	36.258	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.927	0.982	32.917	0.015	0.015	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.087	0.026	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.055	-0.031	38.457	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	TRP	0	0.040	0.040	38.554	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.043	0.021	41.033	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.913	0.952	43.163	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.031	-0.006	42.827	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.008	-0.007	43.350	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.015	-0.014	45.364	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.023	0.000	45.443	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.010	-0.027	45.439	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.039	-0.003	42.199	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.863	0.942	43.902	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.112	0.053	46.715	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.011	0.002	40.830	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.839	-0.888	42.204	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.844	-0.911	44.297	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.020	-0.014	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.053	-0.037	40.841	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.856	-0.932	43.571	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.836	-0.907	45.994	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.045	-0.033	44.139	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.009	0.005	43.492	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.024	0.020	44.922	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.099	-0.054	48.456	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.045	-0.033	43.920	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.883	-0.940	45.701	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.039	0.024	45.759	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.079	-0.034	47.144	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.005	0.017	45.470	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.027	-0.005	47.079	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.017	-0.037	46.977	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.903	0.925	46.004	0.021	0.021	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.788	-0.873	47.922	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.758	-0.803	51.293	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.022	0.018	45.900	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.010	-0.010	49.086	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.002	-0.021	51.388	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.930	0.977	52.459	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.000	0.005	48.217	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.016	0.002	52.881	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.005	0.005	55.665	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.816	-0.869	54.763	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.977	0.964	56.835	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.767	0.846	51.442	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.006	-0.028	49.937	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.014	0.034	54.138	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.043	-0.013	56.357	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.056	-0.023	49.039	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.797	-0.882	52.609	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.903	-0.962	53.340	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.905	0.962	48.611	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.011	-0.001	47.988	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.781	0.864	48.254	0.013	0.013	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.020	-0.002	48.759	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.018	0.010	45.508	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	TRP	0	0.022	0.012	43.826	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.001	-0.010	41.401	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.042	-0.032	39.716	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.029	0.002	40.004	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.001	0.023	38.390	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.866	0.934	35.027	0.031	0.031	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.029	0.013	36.093	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.020	0.013	37.177	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.029	-0.008	35.404	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.076	-0.048	31.809	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.806	0.872	33.354	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.015	0.024	35.828	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.026	-0.015	36.314	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.045	-0.026	38.648	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.079	-0.021	36.700	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.015	-0.020	37.715	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.053	0.042	39.482	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.034	0.014	41.544	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.017	0.006	41.960	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.848	0.898	44.540	0.019	0.019	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.004	-0.002	48.329	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.018	-0.004	46.554	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.914	0.968	46.159	0.020	0.020	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.029	0.014	40.891	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.061	-0.055	43.656	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.014	-0.012	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.032	-0.008	41.668	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.030	0.044	41.402	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.006	-0.009	36.454	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.012	0.000	38.605	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.021	0.003	39.909	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.030	-0.022	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.036	-0.003	36.107	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.048	0.042	37.775	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.035	-0.027	37.724	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.903	-0.945	33.106	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.056	-0.031	33.099	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.012	32.511	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.927	0.950	33.540	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.002	0.005	31.221	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.004	0.016	27.543	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.841	-0.905	29.892	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.006	-0.015	27.202	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.819	-0.889	24.703	0.041	0.041	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.882	-0.938	23.671	0.037	0.037	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.026	-0.003	23.880	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.003	-0.008	20.947	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.068	0.028	18.056	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.021	0.017	17.677	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.031	-0.010	19.056	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.031	-0.014	14.289	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.842	0.914	13.975	-0.165	-0.165	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.007	0.007	14.540	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.015	-0.036	14.744	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.026	-0.023	10.274	-0.044	-0.044	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.043	0.027	10.886	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.006	0.004	12.603	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.061	-0.061	13.369	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.001	0.038	9.603	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.039	0.001	5.484	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.037	-0.016	8.259	-0.135	-0.135	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.055	0.032	10.956	0.043	0.043	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.053	0.018	12.963	0.013	0.013	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.878	-0.937	15.910	-0.095	-0.095	0.000	0.000	0.000	0.000
222	A	222	THR	0	0.003	-0.003	15.152	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.071	0.049	16.116	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.722	-0.871	17.791	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.769	0.901	17.698	0.124	0.124	0.000	0.000	0.000	0.000
226	A	226	TRP	0	-0.004	0.007	19.901	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.021	0.019	21.791	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	SER	0	0.013	-0.020	23.523	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.052	-0.010	25.224	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.087	-0.052	21.246	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.000	-0.009	24.867	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.033	-0.019	23.918	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.001	-0.003	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.924	0.949	22.543	0.017	0.017	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.001	-0.008	21.903	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.868	0.931	22.647	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.007	0.006	19.391	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.934	0.969	17.777	-0.041	-0.041	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.822	0.912	17.914	-0.049	-0.049	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.004	-0.015	19.164	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	PHE	0	0.037	0.006	12.761	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.024	-0.009	14.392	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.854	-0.938	15.917	0.086	0.086	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.046	-0.012	13.578	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.024	0.022	13.587	0.022	0.022	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.929	-0.958	10.201	0.229	0.229	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.831	-0.901	10.310	0.275	0.275	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.132	-0.050	8.867	0.110	0.110	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.036	-0.003	2.508	-1.148	-0.720	1.775	-0.474	-1.729	-0.002
250	A	250	GLU	-1	-0.865	-0.920	4.592	0.290	0.604	-0.001	-0.049	-0.264	0.000
251	A	251	VAL	0	0.010	-0.017	2.139	-8.002	-6.092	6.368	-2.734	-5.545	-0.019
252	A	252	ASP	-1	-0.853	-0.918	3.277	0.821	1.240	0.015	0.293	-0.727	0.000
253	A	253	VAL	0	0.005	-0.012	5.545	-0.339	-0.339	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.853	-0.932	7.410	-0.384	-0.384	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.014	0.018	9.531	0.134	0.134	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.751	0.847	10.178	0.434	0.434	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.821	0.909	6.274	-0.351	-0.351	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.045	-0.027	6.964	0.180	0.180	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.026	0.014	6.534	-0.185	-0.185	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.013	-0.005	3.583	-0.666	-0.166	0.314	-0.181	-0.633	0.001
261	A	261	LEU	0	0.040	0.030	6.783	0.077	0.077	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.042	0.000	6.123	0.407	0.407	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.873	-0.929	7.096	0.227	0.227	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.037	-0.034	6.937	-0.201	-0.201	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.017	0.019	2.959	-1.207	-1.064	1.927	-0.568	-1.502	0.000
266	A	266	GLU	-1	-0.899	-0.962	2.701	-5.129	-3.706	0.574	-0.716	-1.281	-0.014
267	A	267	GLU	-1	-0.826	-0.897	5.336	-0.833	-0.806	-0.001	-0.002	-0.024	0.000
268	A	268	LEU	0	-0.026	-0.005	2.690	-0.755	0.094	0.440	-0.205	-1.084	0.000
269	A	269	ALA	0	-0.003	-0.006	2.542	-0.538	0.145	0.376	-0.272	-0.787	-0.002
270	A	270	ALA	0	-0.011	0.002	4.183	0.556	0.662	0.005	-0.026	-0.085	0.000
271	A	271	THR	0	-0.078	-0.036	6.876	0.413	0.413	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.006	-0.003	8.830	-0.114	-0.114	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.010	-0.024	11.434	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	CYS	0	-0.055	-0.007	12.489	0.099	0.099	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.006	-0.010	14.694	0.036	0.036	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.026	0.027	18.413	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.050	-0.035	21.377	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.822	0.897	21.465	0.172	0.172	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.026	-0.009	23.692	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.005	0.009	21.204	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.089	0.031	25.895	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.011	0.006	27.430	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.039	-0.037	27.404	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.707	-0.804	22.419	-0.141	-0.141	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.026	-0.002	20.817	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.044	-0.023	15.502	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.034	-0.021	18.346	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.059	-0.036	20.365	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.014	0.028	18.091	0.012	0.012	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.017	0.018	14.991	0.014	0.014	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.029	0.029	16.997	0.010	0.010	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.048	0.002	20.078	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.888	0.936	21.678	0.085	0.085	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.761	-0.831	15.341	-0.269	-0.269	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.858	-0.936	18.849	-0.146	-0.146	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.042	-0.008	13.496	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.042	-0.013	15.778	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.036	-0.026	17.955	0.011	0.011	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.030	0.030	21.636	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.041	0.018	23.029	0.009	0.009	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.903	-0.960	25.632	-0.111	-0.111	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.007	-0.018	26.216	0.012	0.012	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.923	0.956	25.216	0.098	0.098	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.035	-0.016	27.638	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.004	-0.004	30.264	0.006	0.006	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.016	0.017	25.882	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.034	-0.020	27.727	0.004	0.004	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.949	0.981	29.742	0.079	0.079	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.009	-0.006	33.534	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.015	-0.019	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.002	0.007	32.376	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	TRP	0	0.007	0.009	32.018	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.023	-0.007	26.515	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.007	-0.007	29.806	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.003	0.013	28.371	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.009	-0.005	23.739	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.016	-0.011	25.748	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.023	-0.005	19.343	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.847	0.909	21.599	0.222	0.222	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.844	-0.933	17.571	-0.287	-0.287	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.034	0.007	15.819	-0.043	-0.043	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.915	0.970	16.868	0.259	0.259	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.017	-0.006	18.983	0.014	0.014	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.012	-0.007	22.392	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.061	0.031	25.050	0.011	0.011	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.040	0.000	27.419	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	327	TRP	0	-0.032	-0.029	28.215	0.006	0.006	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.916	-0.957	32.499	-0.067	-0.067	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.040	-0.013	35.288	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.007	-0.009	37.954	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.905	-0.951	41.358	-0.050	-0.050	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.029	-0.022	41.302	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.799	-0.869	40.260	-0.063	-0.063	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.045	-0.014	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.002	-0.005	36.626	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.001	-0.016	31.101	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	THR	0	-0.008	-0.006	32.826	0.006	0.006	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.033	-0.019	30.046	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.017	0.003	25.283	0.009	0.009	0.000	0.000	0.000	0.000
340	A	340	PRO	0	0.014	-0.008	30.383	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.896	-0.923	27.033	-0.128	-0.128	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.059	-0.027	26.866	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.877	-0.931	24.584	-0.180	-0.180	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.958	0.960	28.097	0.094	0.094	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.045	0.028	27.216	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	346	PRO	0	0.002	-0.007	27.613	0.010	0.010	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.073	0.031	30.639	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.997	1.001	32.699	0.092	0.092	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.030	-0.007	27.379	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.028	0.009	29.224	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.891	-0.953	30.694	-0.088	-0.088	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.909	0.961	29.293	0.126	0.126	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.721	-0.839	26.013	-0.150	-0.150	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.029	0.015	29.517	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.020	-0.005	32.955	0.006	0.006	0.000	0.000	0.000	0.000
356	A	356	HIS	0	-0.024	0.001	27.404	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.035	0.002	30.014	0.004	0.004	0.000	0.000	0.000	0.000
358	A	358	ALA	0	-0.014	0.002	32.064	0.005	0.005	0.000	0.000	0.000	0.000
359	A	359	ARG	1	0.953	0.982	33.412	0.075	0.075	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.002	-0.003	31.149	0.004	0.004	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.034	-0.023	33.207	0.003	0.003	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.064	-0.011	36.194	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.006	0.002	38.496	0.004	0.004	0.000	0.000	0.000	0.000
364	A	364	SER	0	-0.060	-0.024	39.053	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.952	0.948	39.304	0.059	0.059	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.037	0.030	35.543	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.029	-0.001	37.677	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.040	0.021	34.800	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.838	0.902	37.584	0.067	0.067	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.028	-0.012	32.978	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.000	0.006	36.040	0.004	0.004	0.000	0.000	0.000	0.000

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