FMO DATABASE

FMODB ID: RY9R8

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	OptH
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	-5492990.131855
FMO2-HF: Nuclear repulsion	5351960.536175
FMO2-HF: Total energy	-141029.59568
FMO2-MP2: Total energy	-141443.798165

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.
-20.842	-1.233	10.363	-9.889	-20.084	-0.048

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 : -0.032 / q_NPA : -0.005

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	0.035	0.032	2.600	-1.975	1.213	1.038	-1.254	-2.972	-0.001
4	A	4	THR	0	-0.001	-0.005	5.144	0.038	0.085	-0.001	-0.004	-0.041	0.000
5	A	5	ILE	0	-0.003	0.005	7.140	0.111	0.111	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.859	-0.916	9.247	-0.203	-0.203	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.898	0.946	12.206	0.169	0.169	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.019	-0.008	13.496	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.034	0.016	12.474	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.016	0.012	7.482	0.050	0.050	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.045	-0.033	10.858	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.975	0.990	13.667	0.028	0.028	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.069	0.051	11.088	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.031	-0.022	8.474	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.040	12.242	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.049	-0.038	15.670	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.018	0.018	11.734	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.033	0.020	13.987	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.054	-0.025	15.448	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.035	0.041	17.123	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.022	0.009	15.130	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.800	-0.903	18.544	0.039	0.039	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.911	0.942	20.793	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.820	0.909	22.363	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.016	-0.002	19.287	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	0.007	22.035	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.034	0.016	19.609	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.011	0.001	17.448	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.047	0.023	13.160	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.010	0.015	14.556	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.017	-0.006	15.827	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.077	-0.047	10.570	-0.070	-0.070	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.038	-0.010	7.943	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.015	0.012	7.726	0.086	0.086	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.040	-0.028	2.996	-1.146	-0.338	0.133	-0.200	-0.741	-0.001
36	A	36	SER	0	0.002	-0.006	4.558	0.650	1.155	0.019	-0.164	-0.359	-0.001
37	A	37	ALA	0	0.027	0.010	2.193	-0.592	-0.300	1.965	-0.683	-1.576	0.000
38	A	38	GLU	-1	-0.918	-0.977	4.179	-1.235	-1.086	0.001	-0.015	-0.134	0.000
39	A	39	GLY	0	-0.008	0.008	6.933	0.139	0.139	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.895	-0.941	9.503	-0.307	-0.307	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.846	0.899	9.335	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.016	0.003	4.144	-0.300	0.149	0.066	-0.102	-0.413	0.000
43	A	43	SER	0	0.016	0.002	7.158	-0.277	-0.277	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.033	-0.028	7.320	0.452	0.452	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.028	0.021	9.664	-0.121	-0.121	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.024	0.002	11.598	0.041	0.041	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.022	-0.014	14.233	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.764	-0.864	17.656	0.093	0.093	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.036	-0.024	20.418	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.857	-0.895	22.189	0.069	0.069	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.020	-0.015	21.435	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.904	-0.944	16.333	0.230	0.230	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.027	-0.006	16.645	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.010	-0.010	12.853	0.048	0.048	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.768	-0.889	12.973	0.053	0.053	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.887	-0.928	11.350	0.196	0.196	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.016	-0.002	10.851	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.061	-0.025	10.820	0.039	0.039	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.035	-0.024	7.494	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.025	0.023	9.331	0.125	0.125	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.017	-0.014	4.597	-0.493	-0.373	-0.001	-0.008	-0.110	0.000
62	A	62	ASP	-1	-0.908	-0.950	6.019	-0.552	-0.552	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.051	-0.038	2.941	-0.237	0.783	0.196	-0.374	-0.842	0.000
64	A	64	PRO	0	0.043	0.036	2.394	-6.186	-3.886	2.437	-2.528	-2.210	-0.027
65	A	65	GLY	0	-0.018	-0.025	2.734	-2.114	0.199	0.515	-1.132	-1.696	-0.010
66	A	66	GLN	0	0.008	0.001	3.116	-1.265	0.587	0.291	-0.737	-1.406	-0.010
67	A	67	ILE	0	-0.028	-0.006	2.407	-2.380	-1.367	1.950	-0.453	-2.510	0.003
68	A	68	THR	0	0.027	-0.002	5.743	-0.115	-0.001	-0.001	-0.006	-0.107	0.000
69	A	69	ALA	0	0.021	-0.002	6.463	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.013	0.013	8.323	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.056	0.036	10.870	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.834	0.897	12.160	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.008	-0.007	12.753	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.027	0.029	6.492	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.048	0.023	10.748	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.848	-0.936	13.169	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.055	-0.021	11.561	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.039	0.010	9.973	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.853	0.923	13.121	0.060	0.060	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.877	0.945	16.567	0.092	0.092	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.045	0.003	12.082	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.008	-0.002	16.719	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.876	-0.948	17.945	-0.120	-0.120	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.042	-0.033	18.530	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.069	-0.010	15.048	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.835	-0.913	12.374	-0.329	-0.329	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.100	-0.071	7.993	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.018	0.006	7.280	-0.196	-0.196	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.012	2.794	-0.441	0.282	0.387	-0.185	-0.926	0.000
90	A	90	SER	0	0.029	0.009	3.680	-1.825	-1.372	0.021	-0.212	-0.262	-0.001
91	A	91	PHE	0	-0.018	0.017	2.392	-1.221	1.141	1.010	-1.099	-2.273	0.004
92	A	92	SER	0	-0.002	-0.016	2.623	0.805	2.225	0.221	-0.613	-1.028	-0.004
93	A	93	GLY	0	-0.001	0.004	4.355	-0.466	-0.432	-0.001	-0.016	-0.017	0.000
94	A	94	ASP	-1	-1.015	-1.006	7.951	0.211	0.211	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.833	-0.915	9.582	-0.215	-0.215	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.047	0.022	8.670	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.790	0.882	9.186	0.205	0.205	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.054	0.035	3.037	-0.555	-0.108	0.117	-0.104	-0.461	0.000
99	A	99	VAL	0	-0.025	-0.033	5.898	0.227	0.227	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.012	0.017	6.493	-0.277	-0.277	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.013	-0.018	8.481	0.143	0.143	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.078	0.039	10.593	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.009	0.021	13.302	0.048	0.048	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.924	0.943	16.608	0.132	0.132	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.009	0.022	15.158	0.034	0.034	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.928	0.953	11.705	0.354	0.354	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.011	-0.005	11.046	0.071	0.071	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.010	0.005	10.264	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.028	-0.015	8.680	0.078	0.078	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.011	-0.004	9.531	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.019	0.012	6.582	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.055	-0.017	9.864	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.047	0.037	9.925	0.140	0.140	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.056	0.016	7.875	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.046	-0.015	9.961	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.911	-0.949	13.051	0.141	0.141	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.057	-0.029	12.247	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.036	-0.018	14.340	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.023	0.025	15.966	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.009	0.016	17.756	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.011	-0.008	19.716	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.048	-0.004	21.786	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.908	-0.937	23.597	0.074	0.074	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.046	-0.036	26.442	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.070	-0.016	24.949	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.032	0.024	29.036	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.001	-0.010	29.397	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.834	0.904	22.718	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.009	0.019	29.525	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.044	0.032	31.131	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.054	-0.033	31.646	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.790	-0.900	32.290	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.026	-0.016	29.625	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.019	0.007	32.237	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.920	-0.960	35.010	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.032	-0.024	30.338	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.005	-0.009	30.691	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.816	0.911	33.841	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.045	-0.019	36.146	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.005	0.006	30.983	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.835	-0.904	34.263	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.914	0.983	36.682	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.002	-0.024	38.156	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.974	0.979	30.302	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.047	-0.021	36.701	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.008	-0.001	38.735	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.053	-0.009	34.730	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.046	0.034	38.074	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.017	-0.023	35.421	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.935	-0.961	35.381	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.825	-0.920	31.301	0.039	0.039	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.030	0.005	33.426	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.825	0.889	28.357	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.028	0.015	35.057	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.074	0.015	37.425	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.018	-0.006	39.014	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.058	-0.028	34.941	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.031	-0.018	34.134	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.014	0.004	34.429	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.009	-0.002	35.640	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.014	0.003	34.415	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.050	0.052	37.325	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.031	0.023	39.781	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.011	0.007	42.219	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.034	-0.005	45.996	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.873	-0.955	48.766	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.032	-0.018	50.425	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.028	-0.006	52.821	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.891	-0.947	47.145	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.050	-0.025	43.623	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.926	0.984	44.001	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.023	0.006	36.009	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.770	0.857	40.677	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.013	0.006	37.807	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.001	-0.012	39.550	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.011	0.007	38.798	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.014	-0.047	40.583	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.771	-0.878	41.387	0.018	0.018	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.040	-0.015	42.744	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	HIS	0	-0.040	-0.016	45.023	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.813	0.897	42.202	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.036	0.006	44.885	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.001	0.008	42.130	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.026	-0.005	43.049	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.041	0.018	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.877	-0.935	41.841	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.022	0.032	37.886	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.057	0.030	42.574	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.033	-0.027	40.673	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.020	0.019	36.399	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.928	-0.969	38.386	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.004	-0.008	36.603	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.000	36.857	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.011	-0.010	37.728	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.028	-0.017	40.691	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.015	0.014	35.459	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.038	-0.017	35.611	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.008	-0.007	36.975	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.011	0.004	33.004	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.002	35.294	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.032	0.015	29.840	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.011	0.017	28.989	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.898	0.939	30.224	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.737	0.836	22.176	-0.076	-0.076	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.027	-0.011	25.827	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.036	0.025	26.776	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.054	-0.020	27.496	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.825	-0.920	21.985	0.055	0.055	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.024	0.005	24.081	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.784	0.873	25.834	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.824	0.896	22.087	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.006	-0.003	19.550	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.032	-0.014	23.532	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.921	-0.944	26.326	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.092	-0.043	22.743	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.054	-0.007	24.238	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.023	0.009	25.769	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.901	-0.954	27.937	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.045	-0.012	29.871	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.033	-0.008	26.644	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.850	-0.923	26.130	0.033	0.033	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.042	-0.023	27.023	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.052	-0.034	25.307	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.025	0.002	29.102	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.049	0.030	30.066	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.002	-0.021	32.316	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.010	0.000	30.288	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.845	0.915	24.258	-0.086	-0.086	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.021	0.018	27.426	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.838	0.882	19.325	-0.091	-0.091	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.036	0.021	24.326	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.786	-0.859	21.536	0.080	0.080	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.012	-0.001	21.667	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.004	-0.011	21.400	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.005	0.004	16.154	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.044	0.038	16.612	0.028	0.028	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.030	-0.016	17.974	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.028	-0.004	18.891	0.019	0.019	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.020	0.010	20.177	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.010	-0.025	22.297	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.935	0.969	25.036	-0.092	-0.092	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.007	0.029	27.630	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.069	-0.052	31.186	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.956	-0.954	33.983	0.040	0.040	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.039	-0.001	35.965	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.056	-0.014	39.593	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.042	0.006	39.952	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.014	0.014	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.786	-0.865	46.039	0.017	0.017	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.002	-0.047	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.052	-0.030	47.445	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.861	0.891	50.864	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.006	0.014	49.857	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.032	-0.002	48.079	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.004	0.009	52.473	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.822	0.905	52.080	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.878	-0.938	57.849	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.129	-0.075	58.172	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.032	0.014	61.240	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.890	0.965	63.636	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.007	-0.008	60.575	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.014	0.029	59.643	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.002	-0.001	58.430	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.017	-0.003	55.699	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.827	-0.910	56.413	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.021	-0.022	49.671	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.823	-0.902	51.380	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	-0.005	53.083	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.023	-0.002	54.381	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.050	0.022	50.522	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.840	0.905	51.716	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.017	0.028	53.688	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.034	-0.026	52.474	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.964	-0.986	49.945	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.829	0.884	52.259	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.060	-0.024	55.230	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.013	-0.020	52.211	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.010	0.005	52.591	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.076	-0.016	53.636	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.046	-0.023	53.166	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.031	0.018	50.163	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.830	-0.894	49.176	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.861	0.902	44.899	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.037	-0.011	47.154	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.921	0.953	48.620	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.014	0.006	52.103	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.012	-0.001	54.532	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.919	0.956	56.849	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.034	0.020	57.038	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.033	-0.022	61.176	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.004	0.013	62.460	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.917	-0.969	65.385	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.007	-0.004	67.828	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.003	0.010	68.163	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.909	0.971	65.748	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.005	0.004	60.206	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.014	0.010	63.536	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.010	-0.003	57.703	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.059	-0.045	60.983	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.018	0.025	55.942	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.920	0.950	58.788	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.043	0.028	56.575	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.055	-0.040	55.901	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.951	-0.969	56.164	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.040	-0.028	60.445	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.003	0.017	60.854	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.073	-0.046	61.241	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.012	0.012	59.328	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.011	-0.027	61.350	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.764	-0.853	59.602	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.971	-0.970	62.644	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.022	-0.014	59.452	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.862	-0.933	62.778	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.090	-0.051	61.274	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.921	-0.943	63.106	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.061	-0.089	64.120	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.885	-0.948	66.501	0.002	0.002	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.009	0.010	68.633	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.987	-0.998	69.813	0.005	0.005	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.039	0.026	68.695	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	PHE	0	-0.064	-0.019	62.014	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.928	-0.971	64.487	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.014	0.003	58.761	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.008	0.010	58.378	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.042	0.021	53.094	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	ASN	0	0.048	0.025	48.277	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.064	0.011	50.909	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.922	0.979	43.713	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	329	TYR	0	0.025	0.011	44.663	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.021	0.022	47.585	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.010	-0.017	47.570	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.850	-0.925	43.571	0.010	0.010	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.015	-0.004	45.003	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	CYS	0	-0.022	-0.007	47.307	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.016	-0.007	44.763	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.026	-0.012	40.291	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.097	-0.022	44.676	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.009	-0.017	45.864	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	GLY	0	-0.017	-0.004	47.281	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.020	-0.014	50.814	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.002	-0.004	53.803	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.019	0.022	52.862	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.793	-0.863	54.443	0.005	0.005	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.002	-0.007	53.832	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.824	0.882	56.947	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.059	0.028	58.113	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.035	0.011	60.531	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.846	-0.923	62.616	0.007	0.007	0.000	0.000	0.000	0.000
349	A	349	PRO	0	-0.001	-0.027	61.655	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.040	-0.009	60.399	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.037	-0.018	58.871	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.012	-0.017	53.836	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.012	0.002	54.699	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.004	-0.001	52.168	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.009	-0.004	51.030	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	VAL	0	-0.015	-0.026	51.163	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.728	-0.868	48.380	0.005	0.005	0.000	0.000	0.000	0.000
358	A	358	PRO	0	-0.051	-0.029	51.277	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.055	-0.026	49.030	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.811	-0.890	45.130	0.009	0.009	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.017	0.008	48.789	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.010	0.003	46.248	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.022	-0.018	44.041	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.916	0.958	46.555	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.002	-0.004	43.173	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.000	0.003	48.394	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.026	-0.013	49.076	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	MET	0	0.022	0.013	50.622	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.003	0.026	53.059	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.043	-0.022	52.912	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.958	0.976	56.773	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.014	-0.009	58.122	0.000	0.000	0.000	0.000	0.000	0.000

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