FMO DATABASE

FMODB ID: QNYQY

Calculation Name: 5WCE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WCE

Chain ID: A

ChEMBL ID:

UniProt ID: P0CAU5

Base Structure: X-ray

Registration Date: 2023-09-26

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5495411.433089
FMO2-HF: Nuclear repulsion	5354380.339511
FMO2-HF: Total energy	-141031.093579
FMO2-MP2: Total energy	-141445.352243

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.
-24.675	-3.557	10.739	-10.799	-21.053	-0.049

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 : 0.004 / 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	LEU	0	0.041	0.037	2.726	-2.268	1.692	0.814	-1.663	-3.111	0.003
4	A	4	THR	0	0.000	-0.002	5.063	-0.031	0.020	-0.001	-0.004	-0.045	0.000
5	A	5	ILE	0	-0.003	0.004	6.975	0.191	0.191	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.849	-0.913	9.178	-0.274	-0.274	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.834	0.906	12.216	0.215	0.215	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.015	-0.003	13.447	0.062	0.062	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.038	0.016	12.558	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.016	0.008	7.402	0.096	0.096	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.040	-0.030	10.860	0.099	0.099	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.981	0.997	13.683	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.059	0.045	11.274	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.020	8.577	0.055	0.055	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.035	12.423	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.065	-0.048	15.942	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.022	0.019	12.058	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.008	0.004	14.163	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.033	-0.022	15.716	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.029	0.038	17.431	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.023	0.009	15.401	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.770	-0.868	18.857	0.188	0.188	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.919	0.946	21.056	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.784	0.879	22.575	-0.182	-0.182	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.023	-0.008	19.266	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.022	0.001	22.284	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.027	0.015	19.828	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.016	0.004	17.629	0.026	0.026	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.046	0.022	13.265	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.015	0.016	14.913	0.066	0.066	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.026	-0.013	16.112	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.076	-0.048	10.914	-0.163	-0.163	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.036	-0.007	8.181	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.012	0.012	7.666	0.244	0.244	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.038	-0.024	3.298	-1.107	-0.432	0.089	-0.172	-0.592	-0.001
36	A	36	SER	0	0.039	0.006	4.699	0.978	1.380	0.010	-0.117	-0.295	-0.001
37	A	37	ALA	0	-0.021	-0.010	2.246	-0.881	-0.553	1.777	-0.620	-1.485	0.000
38	A	38	GLU	-1	-0.912	-0.976	4.231	-0.441	-0.287	0.000	-0.023	-0.131	0.000
39	A	39	GLY	0	-0.004	0.011	7.021	0.094	0.094	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.909	-0.953	9.707	-0.471	-0.471	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.793	0.866	9.492	-0.187	-0.187	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.020	-0.003	4.225	-0.194	0.222	0.048	-0.095	-0.369	0.000
43	A	43	SER	0	0.005	-0.001	7.326	-0.364	-0.364	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.032	-0.026	7.462	0.654	0.654	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.005	-0.017	9.879	-0.200	-0.200	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.011	0.001	12.014	0.102	0.102	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.019	-0.020	14.644	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.772	-0.869	18.064	0.325	0.325	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.012	-0.013	20.527	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.783	-0.847	22.377	0.246	0.246	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.045	-0.017	21.987	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.831	-0.888	15.569	0.684	0.684	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.030	-0.008	17.076	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.003	-0.004	13.090	0.094	0.094	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.762	-0.887	13.107	0.230	0.230	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.855	-0.899	11.485	0.480	0.480	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.011	0.008	10.970	-0.107	-0.107	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.025	-0.019	10.941	0.070	0.070	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.035	-0.024	7.421	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.002	0.004	9.239	0.211	0.211	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.017	-0.015	4.508	-0.605	-0.495	-0.001	-0.008	-0.101	0.000
62	A	62	ASP	-1	-0.862	-0.902	6.032	-2.035	-2.035	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.045	-0.033	2.846	-0.644	0.384	0.265	-0.353	-0.940	-0.002
64	A	64	PRO	0	0.040	0.032	2.410	-5.700	-3.358	2.306	-2.460	-2.188	-0.026
65	A	65	GLY	0	-0.001	-0.013	2.743	-0.308	1.917	0.505	-1.092	-1.638	-0.009
66	A	66	GLN	0	0.013	0.003	2.928	-3.282	-1.513	0.363	-0.743	-1.389	-0.011
67	A	67	ILE	0	-0.030	-0.003	2.588	-2.052	-0.900	1.880	-0.491	-2.541	0.004
68	A	68	THR	0	0.026	0.006	5.759	-0.418	-0.301	-0.001	-0.006	-0.110	0.000
69	A	69	ALA	0	0.032	0.005	6.618	-0.209	-0.209	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.006	0.011	8.532	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.052	0.039	10.999	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.846	0.902	12.367	-0.340	-0.340	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.006	-0.006	12.855	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.032	0.031	6.580	-0.092	-0.092	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.061	0.029	10.752	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.821	-0.897	13.210	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.046	-0.019	11.521	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.040	0.015	9.902	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.870	0.911	12.978	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.816	0.912	16.413	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.041	0.004	11.931	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.003	-0.010	16.466	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.831	-0.920	17.824	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.027	-0.020	18.459	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.069	-0.008	15.003	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.844	-0.918	12.184	-0.525	-0.525	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.098	-0.069	8.098	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.014	0.007	7.061	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.013	2.624	-0.256	0.340	0.823	-0.253	-1.166	0.000
90	A	90	SER	0	-0.006	-0.004	3.362	-2.465	-1.725	0.084	-0.356	-0.467	-0.002
91	A	91	PHE	0	0.011	0.031	2.339	-1.030	1.551	1.147	-1.195	-2.533	0.001
92	A	92	SER	0	-0.007	-0.018	2.410	-2.140	-0.189	0.467	-1.014	-1.403	-0.005
93	A	93	GLY	0	-0.003	-0.003	4.256	0.042	0.091	0.000	-0.026	-0.022	0.000
94	A	94	ASP	-1	-0.954	-0.974	7.706	-0.870	-0.870	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.825	-0.885	9.559	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.032	0.009	8.673	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.774	0.865	9.219	0.421	0.421	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.052	0.031	2.960	-0.706	-0.234	0.164	-0.108	-0.527	0.000
99	A	99	VAL	0	-0.020	-0.029	5.653	0.215	0.215	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.001	0.010	6.210	-0.382	-0.382	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.001	0.000	8.089	0.124	0.124	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.076	0.038	10.407	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.016	0.024	13.134	0.082	0.082	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.921	0.941	16.394	0.259	0.259	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.000	0.017	14.914	0.055	0.055	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.925	0.947	11.461	0.856	0.856	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.014	-0.007	10.781	0.112	0.112	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.019	-0.009	10.098	-0.167	-0.167	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.023	-0.015	8.683	0.095	0.095	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.010	-0.005	9.532	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.021	0.011	6.736	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.056	-0.015	10.021	-0.183	-0.183	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.040	0.027	9.840	0.360	0.360	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.058	0.017	7.826	-0.138	-0.138	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.038	-0.012	9.930	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.912	-0.955	13.010	0.664	0.664	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.052	-0.026	12.329	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.035	-0.017	14.421	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.029	0.022	16.089	0.051	0.051	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.031	0.000	17.896	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.046	-0.042	19.881	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.064	0.010	22.115	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.873	-0.915	23.776	0.298	0.298	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.037	-0.026	26.442	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.069	-0.016	25.111	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.029	0.019	29.218	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.011	-0.001	29.528	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.786	0.867	22.374	-0.217	-0.217	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.019	0.015	29.707	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.038	0.030	31.293	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.046	-0.030	31.801	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.801	-0.900	32.434	0.076	0.076	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.014	-0.024	29.918	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.002	-0.002	32.508	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.822	-0.924	35.287	0.070	0.070	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.036	-0.022	30.577	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.010	-0.012	30.898	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.773	0.894	34.143	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.040	-0.016	36.443	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.014	0.001	31.377	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.841	-0.926	34.434	0.094	0.094	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.885	0.967	36.981	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.007	-0.024	38.537	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.950	0.974	30.567	-0.116	-0.116	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.040	-0.022	37.036	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.009	-0.001	39.047	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.057	-0.009	35.089	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.012	0.013	38.417	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.010	-0.019	35.760	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.933	-0.942	35.712	0.118	0.118	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.815	-0.913	31.416	0.172	0.172	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.021	0.001	33.803	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.826	0.884	28.846	-0.211	-0.211	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.017	0.009	35.445	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.090	0.024	37.814	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.016	-0.006	39.347	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.038	-0.009	35.307	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.043	-0.012	34.527	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.018	0.003	34.806	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.002	-0.002	35.875	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.012	0.004	34.476	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.041	0.032	37.463	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.054	0.036	39.930	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.030	-0.014	42.375	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.025	-0.006	46.150	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.831	-0.909	48.926	0.065	0.065	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.004	-0.006	50.579	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.034	-0.009	52.974	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.892	-0.948	46.982	0.059	0.059	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.045	-0.023	43.821	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.904	0.954	44.149	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.023	0.009	36.171	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.721	0.817	40.825	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.019	0.013	38.102	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.006	-0.011	39.815	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.011	0.010	39.186	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.007	-0.040	40.962	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.754	-0.863	41.700	0.088	0.088	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.044	-0.017	43.111	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	HIS	0	-0.044	-0.015	45.372	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.816	0.891	42.576	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.037	-0.001	45.247	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.001	0.011	42.474	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.030	-0.009	43.417	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.049	0.026	41.083	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.808	-0.893	42.130	0.072	0.072	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.029	0.036	38.068	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.049	0.028	42.712	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.036	-0.028	40.823	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.017	0.014	36.584	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.921	-0.964	38.587	0.075	0.075	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.003	-0.008	36.784	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	-0.001	37.017	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.018	-0.012	37.899	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.027	-0.018	40.868	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.003	0.015	35.549	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.042	-0.017	35.740	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.006	-0.005	37.134	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.011	0.003	33.106	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.001	35.509	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.037	0.020	30.024	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.020	0.016	29.137	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.872	0.922	30.617	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.748	0.842	22.592	-0.277	-0.277	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.024	-0.010	26.073	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.026	0.022	27.151	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.043	-0.012	27.877	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.778	-0.865	22.596	0.216	0.216	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.021	0.002	24.406	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.776	0.860	26.183	-0.109	-0.109	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.772	0.846	22.235	-0.194	-0.194	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.010	-0.007	19.870	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.037	-0.014	23.819	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.856	-0.896	26.547	0.082	0.082	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.101	-0.047	22.970	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.056	-0.009	24.447	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.026	0.013	26.018	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.895	-0.946	28.174	0.057	0.057	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.053	-0.016	29.995	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.032	-0.007	26.655	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.845	-0.927	26.417	0.135	0.135	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.035	-0.014	27.182	0.018	0.018	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.040	-0.029	25.290	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.025	0.001	29.266	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.045	0.024	30.871	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.001	-0.020	32.486	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.005	0.003	30.418	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.858	0.929	24.632	-0.292	-0.292	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.021	0.021	27.588	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.792	0.870	19.608	-0.291	-0.291	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.034	0.023	24.480	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.757	-0.838	21.401	0.285	0.285	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.033	-0.001	21.929	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.010	-0.012	21.530	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.002	0.007	16.342	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.048	0.039	16.759	0.059	0.059	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.030	-0.018	18.108	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.022	-0.007	19.028	0.043	0.043	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.021	0.013	20.165	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.022	-0.012	22.431	0.015	0.015	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.876	0.915	25.168	-0.314	-0.314	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.018	0.008	27.762	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.100	-0.063	31.316	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.945	-0.947	34.102	0.153	0.153	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.035	-0.003	36.091	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.060	-0.015	39.719	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.047	0.011	40.318	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.003	0.010	42.632	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.782	-0.865	46.193	0.074	0.074	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.001	-0.037	45.137	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.047	-0.027	47.886	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.870	0.896	51.045	-0.070	-0.070	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.010	0.008	50.313	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.028	0.002	48.422	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.014	0.009	52.857	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.829	0.901	52.048	-0.060	-0.060	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.891	-0.949	58.170	0.045	0.045	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.115	-0.061	58.609	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.034	0.015	61.604	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.830	0.932	64.007	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.014	-0.011	60.925	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.003	0.021	60.147	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.016	0.011	58.766	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.010	0.001	55.943	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.837	-0.914	56.624	0.030	0.030	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.039	-0.007	49.940	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.795	-0.876	51.787	0.031	0.031	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.013	0.000	53.297	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.020	-0.008	54.661	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.048	0.024	50.750	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.782	0.864	51.668	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.016	0.029	53.887	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.027	-0.025	52.725	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.936	-0.971	49.665	0.041	0.041	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.809	0.868	52.468	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.049	-0.019	55.420	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.003	-0.023	52.476	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.030	-0.008	52.771	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.068	-0.011	53.824	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.034	-0.013	53.570	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.030	0.018	50.423	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.851	-0.908	49.376	0.056	0.056	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.871	0.907	45.114	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.003	47.405	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.941	0.971	49.149	-0.051	-0.051	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.012	0.011	52.370	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.009	-0.001	54.766	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.814	0.887	57.116	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.036	0.022	57.213	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.026	-0.026	61.457	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.003	0.011	62.808	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.914	-0.968	65.675	0.026	0.026	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.002	-0.003	68.110	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.005	0.011	68.427	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.790	0.891	66.045	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.011	0.004	60.360	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.002	0.004	63.785	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.014	-0.004	57.928	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.042	-0.036	61.244	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.020	0.023	55.919	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.852	0.918	59.052	-0.032	-0.032	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.041	0.030	56.770	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.052	-0.039	55.842	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.953	-0.972	56.390	0.035	0.035	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.018	-0.016	60.646	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.013	0.023	61.047	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.023	-0.026	61.453	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.012	0.015	59.506	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.024	-0.031	61.573	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.772	-0.850	59.647	0.027	0.027	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.888	-0.921	62.870	0.024	0.024	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.024	-0.016	59.687	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.835	-0.908	63.009	0.024	0.024	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.085	-0.043	61.504	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.919	-0.944	63.375	0.027	0.027	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.048	-0.081	64.406	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.884	-0.948	66.792	0.024	0.024	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.004	0.012	68.931	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.918	-0.956	70.086	0.032	0.032	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.045	0.033	69.011	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.062	-0.028	62.230	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.850	-0.910	64.780	0.031	0.031	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.006	0.007	59.077	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.018	0.015	58.683	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.036	0.016	53.443	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	ASN	0	0.055	0.027	48.282	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.054	0.007	51.197	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.881	0.936	43.714	-0.058	-0.058	0.000	0.000	0.000	0.000
329	A	329	TYR	0	0.014	0.006	45.166	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.012	0.018	47.880	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.021	-0.018	47.789	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.840	-0.917	44.052	0.067	0.067	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.011	-0.001	45.282	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	CYS	0	-0.018	-0.007	47.598	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.024	-0.010	45.013	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.018	-0.007	40.393	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.092	-0.021	44.950	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.001	-0.007	46.082	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	GLY	0	-0.014	-0.002	47.533	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.022	-0.012	51.054	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.015	-0.012	54.033	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.016	0.021	53.152	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.798	-0.872	54.722	0.038	0.038	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.001	-0.004	53.846	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.841	0.892	57.277	-0.044	-0.044	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.045	0.016	58.457	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.036	0.015	60.872	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.822	-0.895	62.983	0.042	0.042	0.000	0.000	0.000	0.000
349	A	349	PRO	0	-0.001	-0.025	62.006	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.044	-0.016	60.741	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.054	-0.043	59.232	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.017	-0.016	54.174	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.018	-0.001	55.047	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.004	0.004	52.544	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.019	-0.012	51.401	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	VAL	0	-0.015	-0.022	51.493	0.003	0.003	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.742	-0.883	48.416	0.046	0.046	0.000	0.000	0.000	0.000
358	A	358	PRO	0	-0.044	-0.027	51.577	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.047	-0.019	49.520	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.804	-0.891	45.386	0.060	0.060	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.022	0.005	49.090	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.031	-0.003	46.583	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.030	-0.019	44.288	0.005	0.005	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.843	0.929	46.892	-0.066	-0.066	0.000	0.000	0.000	0.000
365	A	365	TYR	0	0.004	-0.006	43.422	0.003	0.003	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.002	0.003	48.742	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.025	-0.012	49.422	0.003	0.003	0.000	0.000	0.000	0.000
368	A	368	MET	0	0.028	0.015	51.056	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.000	0.020	53.407	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.050	-0.021	53.246	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.962	0.978	57.100	-0.042	-0.042	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.012	-0.007	58.412	0.001	0.001	0.000	0.000	0.000	0.000

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