FMO DATABASE

FMODB ID: 7M2LK

Calculation Name: 5WY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WY3

Chain ID: A

ChEMBL ID:

UniProt ID: G0S5L1

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	363
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5574409.894829
FMO2-HF: Nuclear repulsion	5435863.234665
FMO2-HF: Total energy	-138546.660164
FMO2-MP2: Total energy	-138955.529382

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:16:PRO)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.902	0.292	4.393	-3.147	-4.441	-0.018

Interaction energy analysis for fragmet #1(A:16:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / 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	18	LEU	0	0.082	0.032	3.851	-0.813	0.454	-0.007	-0.548	-0.713	0.003
4	A	19	ASP	-1	-0.879	-0.932	2.136	-3.107	-1.305	4.397	-2.626	-3.573	-0.021
5	A	20	SER	0	-0.031	-0.009	3.769	0.476	0.601	0.003	0.027	-0.155	0.000
6	A	21	THR	0	-0.030	-0.037	5.889	0.368	0.368	0.000	0.000	0.000	0.000
7	A	22	PHE	0	0.066	0.028	6.590	0.216	0.216	0.000	0.000	0.000	0.000
8	A	23	GLU	-1	-0.911	-0.915	7.754	-0.374	-0.374	0.000	0.000	0.000	0.000
9	A	24	ARG	1	0.917	0.951	9.552	0.787	0.787	0.000	0.000	0.000	0.000
10	A	25	LEU	0	0.022	0.000	11.543	0.072	0.072	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.044	-0.056	11.598	0.066	0.066	0.000	0.000	0.000	0.000
12	A	27	LYS	1	0.851	0.936	13.137	0.379	0.379	0.000	0.000	0.000	0.000
13	A	28	LEU	0	-0.007	0.016	16.075	0.021	0.021	0.000	0.000	0.000	0.000
14	A	29	GLN	0	-0.008	0.001	18.716	0.014	0.014	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.011	0.013	21.354	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	31	THR	0	0.016	0.002	23.234	0.013	0.013	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.003	0.015	26.678	0.002	0.002	0.000	0.000	0.000	0.000
18	A	33	THR	0	-0.048	-0.012	28.593	0.003	0.003	0.000	0.000	0.000	0.000
19	A	34	SER	0	0.034	0.009	28.421	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	35	CYS	0	0.044	0.050	25.271	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.074	-0.021	27.919	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	37	ALA	0	0.007	-0.006	30.752	0.009	0.009	0.000	0.000	0.000	0.000
23	A	38	LYS	1	0.972	0.983	31.210	0.073	0.073	0.000	0.000	0.000	0.000
24	A	39	ASP	-1	-0.870	-0.938	30.614	-0.106	-0.106	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.100	-0.043	26.093	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.747	-0.866	26.314	-0.152	-0.152	0.000	0.000	0.000	0.000
27	A	42	SER	0	-0.032	-0.018	23.374	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	43	LEU	0	0.029	0.019	20.168	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	44	PHE	0	0.045	0.018	20.704	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	45	ASN	0	0.040	-0.003	21.084	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	46	ASP	-1	-0.962	-0.966	16.320	-0.404	-0.404	0.000	0.000	0.000	0.000
32	A	47	LEU	0	0.001	-0.010	16.702	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	48	CYS	0	-0.027	-0.007	16.895	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	49	SER	0	-0.013	-0.009	16.319	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.022	-0.004	11.223	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	51	PHE	0	0.020	0.018	13.448	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	52	LEU	0	-0.039	-0.026	15.785	0.019	0.019	0.000	0.000	0.000	0.000
38	A	53	SER	0	-0.095	-0.047	11.709	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	54	ALA	0	0.011	-0.007	11.570	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	55	ALA	0	-0.022	-0.014	12.583	0.068	0.068	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.052	-0.021	12.563	0.058	0.058	0.000	0.000	0.000	0.000
42	A	57	SER	0	-0.044	-0.029	9.429	0.069	0.069	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.887	-0.940	12.458	0.024	0.024	0.000	0.000	0.000	0.000
44	A	59	SER	0	0.016	0.000	8.629	0.024	0.024	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.848	-0.924	7.212	-0.717	-0.717	0.000	0.000	0.000	0.000
46	A	61	LEU	0	-0.006	0.005	9.995	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.884	-0.954	13.298	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	63	ARG	1	0.890	0.949	7.137	0.265	0.265	0.000	0.000	0.000	0.000
49	A	64	PHE	0	-0.009	-0.006	11.684	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.717	-0.824	13.652	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	66	ALA	0	-0.048	-0.017	14.785	0.014	0.014	0.000	0.000	0.000	0.000
52	A	67	THR	0	-0.042	-0.015	13.548	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	68	PRO	0	-0.002	-0.009	15.325	0.016	0.016	0.000	0.000	0.000	0.000
54	A	69	VAL	0	0.014	-0.002	17.406	0.017	0.017	0.000	0.000	0.000	0.000
55	A	70	LEU	0	0.060	0.031	17.895	0.015	0.015	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.067	-0.031	20.593	0.018	0.018	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.860	0.947	20.022	0.067	0.067	0.000	0.000	0.000	0.000
58	A	73	PRO	0	-0.052	-0.038	22.686	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	74	LYS	1	1.009	0.981	25.433	0.071	0.071	0.000	0.000	0.000	0.000
60	A	75	ALA	0	-0.018	0.023	26.838	0.001	0.001	0.000	0.000	0.000	0.000
61	A	76	PRO	0	0.026	-0.008	28.768	0.004	0.004	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.060	-0.023	30.690	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	78	ASN	0	-0.037	-0.069	27.307	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	79	SER	0	-0.011	-0.030	29.274	0.002	0.002	0.000	0.000	0.000	0.000
65	A	80	PHE	0	0.028	0.018	21.932	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	81	TYR	0	0.008	0.004	21.316	0.001	0.001	0.000	0.000	0.000	0.000
67	A	82	LEU	0	0.040	0.002	24.905	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	83	SER	0	-0.022	0.009	27.449	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	84	PHE	0	0.055	0.022	19.276	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	85	TYR	0	-0.003	-0.019	19.496	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	86	LEU	0	-0.041	-0.012	24.767	0.002	0.002	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.815	0.887	26.370	0.145	0.145	0.000	0.000	0.000	0.000
73	A	88	VAL	0	-0.023	0.000	21.967	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	89	TRP	0	-0.007	-0.041	25.103	0.004	0.004	0.000	0.000	0.000	0.000
75	A	90	CYS	0	-0.093	-0.031	27.559	0.004	0.004	0.000	0.000	0.000	0.000
76	A	91	GLY	0	0.100	0.057	27.108	0.001	0.001	0.000	0.000	0.000	0.000
77	A	92	PRO	0	-0.020	0.024	26.818	0.003	0.003	0.000	0.000	0.000	0.000
78	A	93	TYR	0	0.003	-0.010	22.710	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	94	PRO	0	0.050	0.007	20.876	0.021	0.021	0.000	0.000	0.000	0.000
80	A	95	THR	0	-0.033	-0.029	23.805	0.006	0.006	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.028	0.009	18.274	0.012	0.012	0.000	0.000	0.000	0.000
82	A	97	ALA	0	0.060	0.043	20.097	0.003	0.003	0.000	0.000	0.000	0.000
83	A	98	LYS	1	0.834	0.917	21.189	0.109	0.109	0.000	0.000	0.000	0.000
84	A	99	VAL	0	-0.015	-0.016	23.670	0.008	0.008	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.069	0.050	19.310	0.010	0.010	0.000	0.000	0.000	0.000
86	A	101	ALA	0	-0.013	-0.018	21.343	0.008	0.008	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.009	-0.009	23.208	0.010	0.010	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.967	-0.986	22.329	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.881	0.939	18.595	0.055	0.055	0.000	0.000	0.000	0.000
90	A	105	VAL	0	0.018	0.011	22.786	0.007	0.007	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.960	0.982	26.233	0.016	0.016	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.089	-0.062	22.634	0.009	0.009	0.000	0.000	0.000	0.000
93	A	108	ARG	1	0.802	0.912	24.290	0.040	0.040	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.012	-0.007	25.977	0.002	0.002	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.901	0.962	28.613	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.909	-0.946	24.933	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	112	GLY	0	-0.005	-0.012	29.843	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	113	ASP	-1	-0.831	-0.896	29.009	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	114	CYS	0	-0.073	-0.026	30.130	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	115	VAL	0	-0.013	-0.003	33.231	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	116	ASP	-1	-0.933	-0.967	36.438	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.904	0.958	35.537	0.030	0.030	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.824	-0.913	37.335	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	119	PHE	0	0.042	0.006	32.649	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	120	GLN	0	0.112	0.029	36.135	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	121	ALA	0	-0.053	-0.017	36.112	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	122	ILE	0	0.018	0.007	31.276	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	123	PHE	0	0.029	0.027	34.957	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	124	PRO	0	0.012	0.010	37.414	0.000	0.000	0.000	0.000	0.000	0.000
110	A	125	TYR	0	0.063	0.026	32.512	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	126	CYS	0	-0.020	-0.001	33.745	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	127	ILE	0	0.018	0.006	34.812	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.019	-0.020	35.242	0.000	0.000	0.000	0.000	0.000	0.000
114	A	129	ALA	0	-0.008	-0.008	31.976	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.025	-0.016	33.745	0.000	0.000	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.020	-0.005	36.076	0.003	0.003	0.000	0.000	0.000	0.000
117	A	132	ASP	-1	-0.869	-0.909	31.145	-0.083	-0.083	0.000	0.000	0.000	0.000
118	A	133	PRO	0	0.113	0.061	32.739	0.003	0.003	0.000	0.000	0.000	0.000
119	A	134	ALA	0	-0.057	-0.017	29.649	0.006	0.006	0.000	0.000	0.000	0.000
120	A	135	LYS	1	1.031	0.998	31.049	0.026	0.026	0.000	0.000	0.000	0.000
121	A	136	LYS	1	0.908	0.944	26.994	0.065	0.065	0.000	0.000	0.000	0.000
122	A	137	VAL	0	0.039	0.020	27.557	0.002	0.002	0.000	0.000	0.000	0.000
123	A	138	ARG	1	0.885	0.967	29.606	0.042	0.042	0.000	0.000	0.000	0.000
124	A	139	ARG	1	1.007	1.000	31.372	0.016	0.016	0.000	0.000	0.000	0.000
125	A	140	ALA	0	0.004	0.025	27.778	0.003	0.003	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.013	-0.004	29.692	0.002	0.002	0.000	0.000	0.000	0.000
127	A	142	ALA	0	0.033	0.010	32.098	0.002	0.002	0.000	0.000	0.000	0.000
128	A	143	ASP	-1	-0.916	-0.964	29.713	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	144	LEU	0	-0.067	-0.036	29.434	0.003	0.003	0.000	0.000	0.000	0.000
130	A	145	VAL	0	0.029	0.010	32.194	0.001	0.001	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.033	0.016	35.485	0.002	0.002	0.000	0.000	0.000	0.000
132	A	147	VAL	0	-0.080	-0.045	31.587	0.003	0.003	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.020	-0.018	33.713	0.001	0.001	0.000	0.000	0.000	0.000
134	A	149	GLY	0	-0.011	-0.011	36.123	0.000	0.000	0.000	0.000	0.000	0.000
135	A	150	SER	0	-0.074	-0.027	37.235	0.003	0.003	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.038	-0.005	37.845	0.002	0.002	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.039	-0.023	39.237	0.001	0.001	0.000	0.000	0.000	0.000
138	A	162	TRP	0	-0.024	-0.025	30.474	0.000	0.000	0.000	0.000	0.000	0.000
139	A	163	ALA	0	0.043	0.018	34.099	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.031	0.012	36.207	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	165	LYS	1	0.915	0.943	39.468	0.042	0.042	0.000	0.000	0.000	0.000
142	A	166	ASP	-1	-0.849	-0.917	33.928	-0.071	-0.071	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.044	0.014	32.394	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	168	TYR	0	0.035	-0.068	33.473	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	169	GLY	0	0.001	0.002	35.483	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	170	LYS	1	0.844	0.921	36.149	0.063	0.063	0.000	0.000	0.000	0.000
147	A	171	THR	0	0.002	0.004	39.532	0.004	0.004	0.000	0.000	0.000	0.000
148	A	172	GLY	0	0.054	0.022	38.390	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	173	THR	0	-0.030	-0.019	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	174	THR	0	-0.008	0.000	41.213	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.002	-0.020	44.422	0.002	0.002	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.028	-0.011	44.320	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	LEU	0	0.008	0.027	43.392	0.001	0.001	0.000	0.000	0.000	0.000
154	A	178	ASP	-1	-0.832	-0.899	46.570	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	179	LYS	1	0.988	0.971	46.663	0.016	0.016	0.000	0.000	0.000	0.000
156	A	180	ASP	-1	-0.883	-0.935	48.476	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.049	-0.039	49.131	0.000	0.000	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.017	-0.004	41.852	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	LYS	1	0.939	0.961	43.616	0.014	0.014	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.030	-0.002	46.878	0.001	0.001	0.000	0.000	0.000	0.000
161	A	185	LEU	0	0.036	0.009	42.348	0.000	0.000	0.000	0.000	0.000	0.000
162	A	186	ILE	0	-0.019	-0.006	40.843	0.000	0.000	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.963	0.969	43.683	0.007	0.007	0.000	0.000	0.000	0.000
164	A	188	SER	0	-0.037	-0.018	46.212	0.002	0.002	0.000	0.000	0.000	0.000
165	A	189	VAL	0	0.005	0.001	45.029	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	LEU	0	-0.009	-0.001	39.952	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	191	ILE	0	-0.010	-0.017	40.236	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	PRO	0	-0.081	-0.028	42.304	0.002	0.002	0.000	0.000	0.000	0.000
169	A	193	CYM	-1	-0.729	-0.771	44.467	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	194	LEU	0	-0.021	0.017	37.096	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	195	GLU	-1	-0.929	-0.950	37.775	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.866	-0.926	40.082	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	197	SER	0	-0.072	-0.059	39.852	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.019	-0.026	34.854	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	199	LEU	0	-0.084	-0.030	36.983	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	200	HIS	0	-0.048	-0.037	39.304	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.943	-0.975	37.689	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	202	ASP	-1	-0.879	-0.940	39.293	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	203	HIS	0	-0.152	-0.164	42.595	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	204	VAL	0	0.016	0.010	39.264	0.001	0.001	0.000	0.000	0.000	0.000
181	A	205	VAL	0	-0.009	-0.009	42.215	0.001	0.001	0.000	0.000	0.000	0.000
182	A	206	ALA	0	0.044	0.019	44.435	0.001	0.001	0.000	0.000	0.000	0.000
183	A	207	ALA	0	0.056	0.040	44.880	0.001	0.001	0.000	0.000	0.000	0.000
184	A	208	LEU	0	-0.055	-0.034	43.814	0.001	0.001	0.000	0.000	0.000	0.000
185	A	209	VAL	0	-0.029	-0.019	46.826	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	GLY	0	0.034	0.022	49.835	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	ALA	0	-0.039	0.003	48.832	0.002	0.002	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.085	-0.052	48.263	0.001	0.001	0.000	0.000	0.000	0.000
189	A	213	GLU	-1	-0.944	-0.968	52.215	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	229	SER	0	0.076	0.044	53.563	0.000	0.000	0.000	0.000	0.000	0.000
191	A	230	HIS	0	-0.005	-0.019	55.642	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	231	SER	0	0.019	0.019	56.273	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	ALA	0	0.060	0.012	51.281	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	233	ARG	1	0.852	0.928	51.186	0.019	0.019	0.000	0.000	0.000	0.000
195	A	234	LEU	0	0.021	0.007	51.351	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	235	SER	0	-0.003	0.003	49.926	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	236	ILE	0	0.063	0.024	46.121	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	237	PHE	0	-0.007	0.000	46.801	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.958	0.971	48.047	0.027	0.027	0.000	0.000	0.000	0.000
200	A	239	PHE	0	-0.017	0.009	40.206	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	240	LEU	0	-0.018	-0.008	42.284	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	241	CYS	0	-0.023	-0.007	43.200	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	242	GLY	0	0.019	0.014	44.322	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	243	HIS	0	0.082	0.108	38.452	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	244	VAL	0	-0.020	0.016	39.800	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	245	VAL	0	-0.040	-0.029	41.274	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	246	GLU	-1	-0.931	-0.984	39.988	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	247	THR	0	-0.060	-0.019	35.270	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	248	PRO	0	-0.011	-0.016	32.618	0.002	0.002	0.000	0.000	0.000	0.000
210	A	249	LEU	0	0.001	0.005	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	250	LEU	0	0.055	0.006	34.156	0.009	0.009	0.000	0.000	0.000	0.000
212	A	251	ALA	0	0.016	0.014	33.428	0.006	0.006	0.000	0.000	0.000	0.000
213	A	252	VAL	0	-0.034	-0.030	33.757	0.006	0.006	0.000	0.000	0.000	0.000
214	A	253	LYS	1	0.846	0.935	36.458	0.073	0.073	0.000	0.000	0.000	0.000
215	A	254	LEU	0	0.046	0.026	38.303	0.005	0.005	0.000	0.000	0.000	0.000
216	A	255	ARG	1	0.859	0.939	33.753	0.076	0.076	0.000	0.000	0.000	0.000
217	A	256	LEU	0	0.027	0.014	39.195	0.004	0.004	0.000	0.000	0.000	0.000
218	A	257	LEU	0	0.007	0.009	41.572	0.004	0.004	0.000	0.000	0.000	0.000
219	A	258	ARG	1	0.944	0.977	39.306	0.055	0.055	0.000	0.000	0.000	0.000
220	A	259	SER	0	0.022	0.020	44.687	0.002	0.002	0.000	0.000	0.000	0.000
221	A	260	LEU	0	0.004	-0.003	44.458	0.002	0.002	0.000	0.000	0.000	0.000
222	A	261	ASN	0	0.029	-0.014	47.621	0.003	0.003	0.000	0.000	0.000	0.000
223	A	262	GLN	0	-0.104	-0.037	48.226	0.003	0.003	0.000	0.000	0.000	0.000
224	A	263	ILE	0	0.036	0.023	50.802	0.002	0.002	0.000	0.000	0.000	0.000
225	A	264	ARG	0	0.037	0.031	53.536	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	265	ARG	1	0.962	0.956	56.219	0.021	0.021	0.000	0.000	0.000	0.000
227	A	266	ILE	0	0.025	0.034	53.847	0.001	0.001	0.000	0.000	0.000	0.000
228	A	267	SER	0	-0.036	-0.029	57.330	0.000	0.000	0.000	0.000	0.000	0.000
229	A	268	GLY	0	-0.011	-0.011	59.389	0.000	0.000	0.000	0.000	0.000	0.000
230	A	269	THR	0	0.008	0.011	55.691	0.000	0.000	0.000	0.000	0.000	0.000
231	A	270	THR	0	0.011	0.008	56.478	0.000	0.000	0.000	0.000	0.000	0.000
232	A	271	ARG	1	0.971	0.977	51.219	0.034	0.034	0.000	0.000	0.000	0.000
233	A	272	THR	0	-0.018	-0.017	51.749	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	273	ASP	-1	-1.015	-1.011	53.198	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	274	LEU	0	-0.070	-0.014	49.786	0.000	0.000	0.000	0.000	0.000	0.000
236	A	275	LEU	0	0.033	0.006	46.995	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	276	LEU	0	0.007	0.021	48.792	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	277	PRO	0	-0.013	-0.026	47.349	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	278	LEU	0	0.029	0.030	42.935	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	279	LEU	0	0.022	0.012	46.054	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	280	ARG	1	0.915	0.955	48.496	0.040	0.040	0.000	0.000	0.000	0.000
242	A	281	TRP	0	0.018	0.008	38.858	0.000	0.000	0.000	0.000	0.000	0.000
243	A	282	TRP	0	0.001	-0.020	40.029	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	283	ALA	0	-0.011	-0.020	44.788	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	284	GLY	0	-0.028	0.001	46.500	0.000	0.000	0.000	0.000	0.000	0.000
246	A	285	LEU	0	-0.064	-0.010	40.661	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	286	SER	0	0.012	-0.003	42.484	0.002	0.002	0.000	0.000	0.000	0.000
248	A	287	ALA	0	0.016	-0.013	42.859	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	288	ASN	0	-0.036	-0.015	39.076	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.771	-0.887	38.035	-0.081	-0.081	0.000	0.000	0.000	0.000
251	A	290	ALA	0	0.011	0.016	37.867	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	291	ALA	0	0.012	-0.013	38.316	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	292	GLU	-1	-0.968	-0.971	33.414	-0.119	-0.119	0.000	0.000	0.000	0.000
254	A	293	LEU	0	0.005	-0.009	33.583	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	294	ALA	0	-0.013	-0.003	34.011	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	295	ALA	0	0.014	0.005	32.336	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	296	GLN	0	-0.069	-0.024	29.684	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	297	GLU	-1	-0.816	-0.912	29.141	-0.109	-0.109	0.000	0.000	0.000	0.000
259	A	298	SER	0	-0.095	-0.052	30.590	0.001	0.001	0.000	0.000	0.000	0.000
260	A	299	VAL	0	-0.068	-0.024	32.437	0.006	0.006	0.000	0.000	0.000	0.000
261	A	300	ASP	-1	-0.861	-0.933	35.962	-0.081	-0.081	0.000	0.000	0.000	0.000
262	A	301	VAL	0	-0.016	-0.017	39.169	0.003	0.003	0.000	0.000	0.000	0.000
263	A	302	PRO	0	0.020	0.004	41.387	0.002	0.002	0.000	0.000	0.000	0.000
264	A	303	ALA	0	0.063	0.041	41.458	0.003	0.003	0.000	0.000	0.000	0.000
265	A	304	ILE	0	-0.019	-0.012	38.569	0.003	0.003	0.000	0.000	0.000	0.000
266	A	305	ASP	-1	-0.775	-0.869	43.027	-0.057	-0.057	0.000	0.000	0.000	0.000
267	A	306	ASP	-1	-0.892	-0.947	46.349	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	307	ALA	0	-0.041	-0.012	44.504	0.002	0.002	0.000	0.000	0.000	0.000
269	A	308	VAL	0	-0.022	-0.023	44.584	0.002	0.002	0.000	0.000	0.000	0.000
270	A	309	VAL	0	0.021	0.014	47.143	0.002	0.002	0.000	0.000	0.000	0.000
271	A	310	ASP	-1	-0.938	-0.973	50.044	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	311	VAL	0	0.004	0.011	48.200	0.002	0.002	0.000	0.000	0.000	0.000
273	A	312	VAL	0	-0.020	0.007	51.070	0.002	0.002	0.000	0.000	0.000	0.000
274	A	313	VAL	0	-0.062	-0.029	54.695	0.001	0.001	0.000	0.000	0.000	0.000
275	A	314	PRO	0	0.053	-0.014	57.277	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	ASN	0	-0.063	-0.037	60.696	0.000	0.000	0.000	0.000	0.000	0.000
277	A	316	HIS	0	0.024	0.006	57.236	0.000	0.000	0.000	0.000	0.000	0.000
278	A	317	ALA	0	0.021	0.015	60.634	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	318	ALA	0	0.040	0.010	58.676	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	319	GLY	0	0.038	0.012	56.446	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	320	LEU	0	0.011	0.007	57.149	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	321	GLU	-1	-0.918	-0.962	59.577	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	322	ALA	0	-0.048	-0.023	54.955	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	323	PHE	0	0.003	-0.006	52.946	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	324	PHE	0	0.034	0.000	56.665	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	325	GLN	0	-0.019	-0.015	57.240	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	326	LEU	0	-0.008	-0.005	51.638	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	327	VAL	0	-0.039	-0.007	54.834	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	328	LYS	1	0.847	0.935	56.545	0.035	0.035	0.000	0.000	0.000	0.000
290	A	329	GLU	-1	-0.999	-0.988	53.390	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	330	ALA	0	-0.003	0.002	52.193	0.000	0.000	0.000	0.000	0.000	0.000
292	A	331	ILE	0	0.019	0.012	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	332	ARG	1	0.797	0.886	44.254	0.063	0.063	0.000	0.000	0.000	0.000
294	A	333	PRO	0	0.071	0.024	48.610	0.001	0.001	0.000	0.000	0.000	0.000
295	A	334	GLY	0	-0.011	0.005	47.984	0.002	0.002	0.000	0.000	0.000	0.000
296	A	335	LEU	0	0.035	0.027	48.063	0.002	0.002	0.000	0.000	0.000	0.000
297	A	336	LEU	0	0.040	0.023	49.675	0.002	0.002	0.000	0.000	0.000	0.000
298	A	337	GLN	0	0.024	0.004	52.052	0.001	0.001	0.000	0.000	0.000	0.000
299	A	338	ALA	0	0.012	0.011	50.272	0.002	0.002	0.000	0.000	0.000	0.000
300	A	339	ILE	0	0.004	-0.005	52.222	0.002	0.002	0.000	0.000	0.000	0.000
301	A	340	PHE	0	0.059	0.023	54.446	0.002	0.002	0.000	0.000	0.000	0.000
302	A	341	ALA	0	-0.032	-0.006	54.700	0.002	0.002	0.000	0.000	0.000	0.000
303	A	342	ARG	1	0.829	0.909	54.259	0.037	0.037	0.000	0.000	0.000	0.000
304	A	343	ILE	0	0.001	0.003	56.450	0.002	0.002	0.000	0.000	0.000	0.000
305	A	344	ALA	0	0.015	0.001	59.758	0.002	0.002	0.000	0.000	0.000	0.000
306	A	345	LYS	1	0.905	0.951	54.933	0.037	0.037	0.000	0.000	0.000	0.000
307	A	346	MET	0	-0.053	0.003	57.521	0.001	0.001	0.000	0.000	0.000	0.000
308	A	347	TRP	0	0.093	0.040	60.868	0.001	0.001	0.000	0.000	0.000	0.000
309	A	348	PRO	0	-0.012	-0.005	63.489	0.001	0.001	0.000	0.000	0.000	0.000
310	A	349	SER	0	-0.014	-0.015	63.123	0.001	0.001	0.000	0.000	0.000	0.000
311	A	350	MET	0	-0.085	-0.011	64.276	0.000	0.000	0.000	0.000	0.000	0.000
312	A	351	LYS	1	0.926	0.956	66.195	0.022	0.022	0.000	0.000	0.000	0.000
313	A	352	SER	0	0.016	-0.007	69.160	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	353	ASP	-1	-0.848	-0.922	72.636	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	354	THR	0	-0.052	-0.029	66.262	0.000	0.000	0.000	0.000	0.000	0.000
316	A	355	LYS	1	0.927	0.996	68.407	0.021	0.021	0.000	0.000	0.000	0.000
317	A	356	TYR	0	0.058	0.028	69.590	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	357	SER	0	-0.007	0.002	68.895	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	358	THR	0	0.028	0.000	64.948	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	359	ALA	0	0.043	0.026	67.144	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	360	LYS	1	0.910	0.971	69.328	0.023	0.023	0.000	0.000	0.000	0.000
322	A	361	THR	0	-0.025	-0.011	64.978	0.000	0.000	0.000	0.000	0.000	0.000
323	A	362	LEU	0	-0.011	-0.015	63.300	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	363	PHE	0	0.033	0.021	66.514	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	364	GLU	-1	-0.882	-0.922	68.079	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	365	LEU	0	-0.053	-0.026	62.396	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	366	THR	0	-0.104	-0.081	66.215	0.000	0.000	0.000	0.000	0.000	0.000
328	A	367	GLN	0	0.051	0.019	67.813	0.000	0.000	0.000	0.000	0.000	0.000
329	A	368	ASP	-1	-0.773	-0.895	65.144	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	369	PRO	0	-0.007	0.010	67.706	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	370	LYS	1	0.873	0.943	63.502	0.032	0.032	0.000	0.000	0.000	0.000
332	A	371	LEU	0	0.046	0.010	60.565	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	372	ASN	0	-0.034	-0.037	63.838	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	373	ALA	0	-0.077	-0.026	65.588	0.000	0.000	0.000	0.000	0.000	0.000
335	A	374	GLU	-1	-0.988	-1.000	59.963	-0.041	-0.041	0.000	0.000	0.000	0.000
336	A	375	GLN	0	-0.093	-0.038	61.338	0.000	0.000	0.000	0.000	0.000	0.000
337	A	376	SER	0	0.029	0.033	58.745	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	377	ASP	-1	-0.863	-0.936	56.988	-0.042	-0.042	0.000	0.000	0.000	0.000
339	A	378	VAL	0	-0.027	-0.026	58.049	0.001	0.001	0.000	0.000	0.000	0.000
340	A	379	ILE	0	-0.005	0.010	60.031	0.001	0.001	0.000	0.000	0.000	0.000
341	A	380	THR	0	0.039	0.011	60.452	0.001	0.001	0.000	0.000	0.000	0.000
342	A	381	GLU	-1	-0.905	-0.964	57.156	-0.038	-0.038	0.000	0.000	0.000	0.000
343	A	382	ALA	0	-0.006	0.003	60.852	0.001	0.001	0.000	0.000	0.000	0.000
344	A	383	VAL	0	-0.003	-0.017	63.622	0.001	0.001	0.000	0.000	0.000	0.000
345	A	384	GLU	-1	-0.769	-0.820	61.679	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	385	VAL	0	-0.080	-0.037	61.828	0.001	0.001	0.000	0.000	0.000	0.000
347	A	386	LEU	0	-0.038	-0.034	64.284	0.001	0.001	0.000	0.000	0.000	0.000
348	A	387	ARG	1	0.758	0.836	64.274	0.030	0.030	0.000	0.000	0.000	0.000
349	A	388	LYS	1	0.880	0.936	60.202	0.032	0.032	0.000	0.000	0.000	0.000
350	A	389	VAL	0	-0.029	-0.005	65.562	0.000	0.000	0.000	0.000	0.000	0.000
351	A	390	ASP	-1	-0.899	-0.933	67.914	-0.022	-0.022	0.000	0.000	0.000	0.000
352	A	391	LEU	0	-0.034	-0.018	71.059	0.000	0.000	0.000	0.000	0.000	0.000
353	A	392	THR	0	-0.023	-0.021	73.367	0.000	0.000	0.000	0.000	0.000	0.000
354	A	393	THR	0	0.039	0.000	76.217	0.000	0.000	0.000	0.000	0.000	0.000
355	A	394	ASP	-1	-0.887	-0.937	77.672	-0.018	-0.018	0.000	0.000	0.000	0.000
356	A	395	ILE	0	-0.043	-0.016	72.672	0.000	0.000	0.000	0.000	0.000	0.000
357	A	396	LEU	0	0.003	0.004	75.968	0.000	0.000	0.000	0.000	0.000	0.000
358	A	397	HIS	0	0.041	0.011	78.132	0.000	0.000	0.000	0.000	0.000	0.000
359	A	398	TYR	0	0.000	0.019	73.983	0.000	0.000	0.000	0.000	0.000	0.000
360	A	399	PHE	0	-0.039	-0.038	71.881	0.000	0.000	0.000	0.000	0.000	0.000
361	A	400	ILE	0	-0.089	-0.041	77.615	0.000	0.000	0.000	0.000	0.000	0.000
362	A	401	ASP	-1	-0.948	-0.969	81.294	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	402	SER	0	-0.093	-0.030	77.627	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:16:PRO)