FMO DATABASE

FMODB ID: QYQVY

Calculation Name: 1M9U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M9U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8MX72

Base Structure: X-ray

Registration Date: 2023-09-20

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2736699.105594
FMO2-HF: Nuclear repulsion	2648429.750406
FMO2-HF: Total energy	-88269.355188
FMO2-MP2: Total energy	-88522.237664

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:VAL)

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

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.
-23.887	-19.349	32.218	-15.341	-21.414	-0.094

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.051

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	GLY	0	0.034	0.034	3.576	-0.298	1.523	0.016	-0.792	-1.046	0.002
4	A	19	GLY	0	-0.033	0.000	2.666	-0.440	0.533	0.435	-0.592	-0.816	-0.001
5	A	20	THR	0	-0.017	-0.009	3.298	-0.405	-0.573	0.046	0.325	-0.203	0.000
6	A	21	ASN	0	0.049	0.018	5.933	0.452	0.452	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.016	-0.001	6.993	-0.124	-0.124	0.000	0.000	0.000	0.000
8	A	23	SER	0	-0.011	-0.024	8.921	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.001	-0.016	12.109	0.013	0.013	0.000	0.000	0.000	0.000
10	A	25	GLY	0	-0.007	-0.002	14.005	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	26	GLU	-1	-0.779	-0.834	10.418	0.588	0.588	0.000	0.000	0.000	0.000
12	A	27	PHE	0	0.001	-0.008	7.744	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.006	0.002	11.329	0.000	0.000	0.000	0.000	0.000	0.000
14	A	29	TRP	0	0.034	0.029	10.738	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.041	-0.016	7.084	0.025	0.025	0.000	0.000	0.000	0.000
16	A	31	LEU	0	-0.013	-0.001	11.039	0.011	0.011	0.000	0.000	0.000	0.000
17	A	32	SER	0	0.005	0.018	10.351	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	33	GLN	0	0.054	0.014	11.590	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	34	GLN	0	0.037	0.014	13.410	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	35	ARG	1	1.011	1.002	15.521	0.130	0.130	0.000	0.000	0.000	0.000
21	A	36	GLN	0	-0.025	-0.019	17.484	0.015	0.015	0.000	0.000	0.000	0.000
22	A	37	SER	0	-0.001	0.005	19.232	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	38	GLY	0	-0.009	0.008	21.380	0.000	0.000	0.000	0.000	0.000	0.000
24	A	38	SER	0	0.007	-0.012	19.957	0.009	0.009	0.000	0.000	0.000	0.000
25	A	38	TRP	0	-0.061	-0.024	18.899	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	39	SER	0	0.010	0.015	14.679	0.013	0.013	0.000	0.000	0.000	0.000
27	A	40	HIS	1	0.856	0.906	7.432	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	41	SER	0	-0.015	-0.004	11.822	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.169	-0.078	9.242	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	43	GLY	0	0.008	0.008	8.209	0.131	0.131	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.026	0.009	9.093	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	45	SER	0	-0.004	0.001	11.445	0.076	0.076	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.035	0.003	13.624	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	47	LEU	0	0.005	0.008	17.034	0.009	0.009	0.000	0.000	0.000	0.000
35	A	48	SER	0	0.030	-0.013	19.607	0.005	0.005	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.048	0.025	21.641	0.003	0.003	0.000	0.000	0.000	0.000
37	A	50	THR	0	0.029	0.012	23.990	0.003	0.003	0.000	0.000	0.000	0.000
38	A	51	SER	0	0.024	0.026	21.835	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.026	0.017	16.457	0.016	0.016	0.000	0.000	0.000	0.000
40	A	53	LEU	0	0.001	0.013	15.144	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	54	SER	0	0.030	0.001	13.714	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.027	0.010	12.804	0.000	0.000	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.010	-0.014	14.797	0.016	0.016	0.000	0.000	0.000	0.000
44	A	57	HIS	1	0.819	0.887	11.223	0.432	0.432	0.000	0.000	0.000	0.000
45	A	59	VAL	0	-0.013	-0.010	14.982	0.017	0.017	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.823	-0.904	18.558	-0.137	-0.137	0.000	0.000	0.000	0.000
47	A	60	GLY	0	-0.008	0.010	20.357	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	60	VAL	0	-0.113	-0.053	18.457	0.008	0.008	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.026	0.021	21.930	0.006	0.006	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.084	0.034	23.113	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	ASN	0	0.030	0.020	23.705	0.005	0.005	0.000	0.000	0.000	0.000
52	A	63	ASN	0	-0.084	-0.036	22.258	0.015	0.015	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.021	0.000	17.895	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.885	0.958	18.543	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	66	VAL	0	-0.004	-0.002	15.615	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	67	ILE	0	-0.042	-0.024	15.065	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.026	-0.002	14.687	0.025	0.025	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.041	0.005	15.581	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.042	0.001	12.295	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	71	TRP	0	-0.010	-0.031	11.314	0.012	0.012	0.000	0.000	0.000	0.000
61	A	72	GLN	0	-0.010	-0.017	11.160	0.127	0.127	0.000	0.000	0.000	0.000
62	A	73	GLN	0	-0.055	-0.054	9.843	-0.191	-0.191	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.110	-0.074	13.479	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.889	-0.949	16.347	0.177	0.177	0.000	0.000	0.000	0.000
65	A	76	THR	0	-0.025	-0.012	17.423	0.017	0.017	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.040	-0.013	19.181	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	79	GLY	0	-0.021	-0.008	20.519	0.013	0.013	0.000	0.000	0.000	0.000
68	A	80	THR	0	-0.010	0.002	17.547	0.011	0.011	0.000	0.000	0.000	0.000
69	A	81	GLN	0	-0.018	-0.015	19.289	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.019	-0.006	19.286	0.013	0.013	0.000	0.000	0.000	0.000
71	A	83	ALA	0	0.012	0.027	20.357	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	84	ASN	0	0.007	-0.013	20.870	0.004	0.004	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.018	-0.015	19.590	0.005	0.005	0.000	0.000	0.000	0.000
74	A	86	ASP	-1	-0.921	-0.938	22.832	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	87	SER	0	-0.035	-0.049	25.105	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	88	TYR	0	-0.010	-0.032	21.533	0.005	0.005	0.000	0.000	0.000	0.000
77	A	89	THR	0	-0.024	0.013	22.915	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	MET	0	0.026	0.024	21.127	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	91	HIS	0	0.032	0.027	21.770	0.003	0.003	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.793	-0.901	23.567	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.106	-0.058	25.827	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	94	TYR	0	-0.048	-0.024	18.488	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	95	GLY	0	-0.022	-0.003	22.409	0.001	0.001	0.000	0.000	0.000	0.000
84	A	96	ALA	0	-0.025	-0.008	23.488	0.003	0.003	0.000	0.000	0.000	0.000
85	A	97	GLY	0	-0.040	-0.008	25.646	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	98	THR	0	-0.026	-0.027	25.881	0.000	0.000	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.011	0.004	21.223	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	98	SER	0	0.045	0.008	18.132	0.006	0.006	0.000	0.000	0.000	0.000
89	A	99	TYR	0	-0.033	-0.018	15.929	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	100	SER	0	0.020	0.001	18.173	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	101	ASN	0	0.040	0.017	20.231	0.008	0.008	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.706	-0.789	14.686	-0.278	-0.278	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.044	-0.020	15.992	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	104	ALA	0	0.036	0.016	17.830	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.015	0.002	18.633	0.006	0.006	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.046	-0.016	16.151	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	107	HIS	0	0.008	-0.013	20.621	0.017	0.017	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.015	-0.007	19.795	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.003	0.009	23.806	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	110	THR	0	-0.021	-0.017	25.312	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	SER	0	-0.029	-0.018	25.249	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.032	-0.008	19.848	0.003	0.003	0.000	0.000	0.000	0.000
103	A	113	SER	0	-0.051	-0.028	23.792	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.015	-0.003	20.856	0.010	0.010	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.029	0.021	22.266	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.020	0.020	21.874	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	117	ASN	0	0.007	-0.022	16.848	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.049	-0.006	16.481	0.022	0.022	0.000	0.000	0.000	0.000
109	A	119	GLN	0	-0.016	-0.012	17.264	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.015	0.014	17.189	0.010	0.010	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.027	-0.023	15.192	0.011	0.011	0.000	0.000	0.000	0.000
112	A	122	VAL	0	-0.008	0.004	16.802	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	123	LEU	0	0.034	0.022	17.211	0.007	0.007	0.000	0.000	0.000	0.000
114	A	124	PRO	0	0.043	0.024	17.761	0.007	0.007	0.000	0.000	0.000	0.000
115	A	125	ALA	0	0.002	0.001	20.490	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	ASN	0	-0.015	-0.010	23.710	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	127	ASN	0	0.058	0.033	22.366	0.002	0.002	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.040	-0.025	24.223	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	129	ASN	0	0.005	0.009	21.265	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.807	-0.904	20.156	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.069	-0.067	16.646	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.027	0.036	17.003	0.013	0.013	0.000	0.000	0.000	0.000
123	A	133	GLY	0	-0.036	-0.026	16.553	0.004	0.004	0.000	0.000	0.000	0.000
124	A	134	THR	0	-0.072	-0.042	14.876	0.018	0.018	0.000	0.000	0.000	0.000
125	A	135	THR	0	-0.019	-0.011	11.388	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	136	CYS	0	-0.020	-0.004	10.413	0.034	0.034	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.006	-0.011	6.139	0.059	0.059	0.000	0.000	0.000	0.000
128	A	138	ILE	0	-0.018	0.013	2.530	-1.410	-0.382	0.895	-0.330	-1.592	0.002
129	A	139	SER	0	0.033	-0.003	2.945	-0.767	0.377	0.245	-0.575	-0.814	-0.004
130	A	140	GLY	0	-0.003	-0.006	3.191	-1.180	-0.578	0.203	-0.102	-0.703	0.000
131	A	141	TRP	0	-0.053	-0.032	3.519	1.043	1.404	0.023	-0.057	-0.328	-0.001
132	A	142	GLY	0	0.021	0.015	3.267	-0.933	-0.422	0.040	-0.201	-0.349	0.001
133	A	143	ARG	1	0.800	0.867	3.380	2.472	3.456	0.187	-0.444	-0.727	-0.001
134	A	144	THR	0	0.071	0.031	1.896	-4.854	-8.208	8.743	-2.973	-2.416	-0.025
135	A	145	ASP	-1	-0.826	-0.899	4.121	-0.552	-0.413	-0.001	-0.026	-0.112	0.000
136	A	146	GLY	0	0.016	0.006	7.097	-0.141	-0.141	0.000	0.000	0.000	0.000
137	A	147	THR	0	-0.078	-0.043	9.604	0.113	0.113	0.000	0.000	0.000	0.000
138	A	149	ASN	0	0.005	-0.015	8.894	-0.186	-0.186	0.000	0.000	0.000	0.000
139	A	150	ASN	0	-0.045	-0.011	9.932	0.066	0.066	0.000	0.000	0.000	0.000
140	A	151	LEU	0	-0.004	-0.003	6.833	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	152	PRO	0	-0.006	0.027	4.995	-0.427	-0.340	-0.001	-0.007	-0.079	0.000
142	A	153	ASP	-1	-0.733	-0.854	8.179	0.379	0.379	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.010	0.013	8.924	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.037	0.015	5.812	0.336	0.336	0.000	0.000	0.000	0.000
145	A	156	GLN	0	-0.017	-0.024	2.473	-1.375	-0.672	0.758	-0.372	-1.089	0.000
146	A	157	LYS	1	0.811	0.884	3.448	-2.039	-1.095	0.045	-0.256	-0.732	-0.001
147	A	158	SER	0	0.007	-0.025	2.304	-0.552	-0.385	2.014	-0.644	-1.537	0.000
148	A	159	SER	0	-0.010	0.004	3.842	-0.359	-0.257	0.004	0.015	-0.121	0.000
149	A	160	ILE	0	-0.013	0.006	6.024	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	161	PRO	0	0.015	0.006	8.256	0.002	0.002	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.040	0.015	11.491	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	163	ILE	0	-0.036	0.012	13.402	0.010	0.010	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.053	0.006	15.849	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	165	THR	0	0.054	0.009	18.619	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.001	0.012	20.128	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	167	GLN	0	0.017	0.008	18.520	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	168	CYS	0	-0.033	-0.022	12.493	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	169	THR	0	0.015	-0.006	17.809	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.020	-0.013	20.935	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.012	0.001	17.196	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	172	MET	0	-0.009	-0.008	13.779	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.013	0.010	19.183	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	173	GLY	0	-0.033	-0.008	21.684	0.008	0.008	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.044	-0.019	17.198	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.018	0.008	20.473	0.010	0.010	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.000	-0.005	21.219	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.031	0.001	18.186	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	175	ASN	0	-0.040	-0.014	19.598	0.029	0.029	0.000	0.000	0.000	0.000
169	A	176	ILE	0	0.026	0.014	16.689	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	177	TRP	0	0.020	-0.004	19.526	0.022	0.022	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.813	-0.920	20.188	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	179	ASN	0	-0.038	-0.001	20.220	0.016	0.016	0.000	0.000	0.000	0.000
173	A	180	HIS	0	-0.023	0.003	16.093	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.023	-0.011	12.844	0.021	0.021	0.000	0.000	0.000	0.000
175	A	183	VAL	0	0.037	0.019	7.327	0.045	0.045	0.000	0.000	0.000	0.000
176	A	184	GLN	0	0.033	-0.001	9.928	-0.085	-0.085	0.000	0.000	0.000	0.000
177	A	185	ASP	-1	-0.717	-0.843	8.051	0.032	0.032	0.000	0.000	0.000	0.000
178	A	186	PRO	0	-0.042	-0.019	10.086	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.039	-0.022	11.357	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.028	0.040	11.040	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.129	-0.086	8.655	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	188	THR	0	-0.051	-0.033	3.221	-0.093	0.293	0.031	-0.118	-0.298	0.000
183	A	189	GLY	0	0.023	0.002	3.714	-0.103	0.187	0.001	-0.084	-0.207	0.000
184	A	190	ALA	0	-0.024	0.000	2.430	-2.602	-1.063	2.874	-2.238	-2.174	-0.019
185	A	191	CYS	0	-0.026	0.006	3.039	0.118	1.268	0.059	-0.443	-0.767	0.002
186	A	192	ASN	0	0.052	-0.002	4.369	-0.321	-0.143	-0.001	-0.014	-0.163	0.000
187	A	193	GLY	0	0.042	0.042	5.433	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.736	-0.851	1.833	-9.652	-14.747	15.603	-5.401	-5.108	-0.049
189	A	195	SER	0	-0.038	-0.041	4.854	0.432	0.478	-0.001	-0.012	-0.033	0.000
190	A	196	GLY	0	0.040	0.020	8.323	0.102	0.102	0.000	0.000	0.000	0.000
191	A	197	GLY	0	-0.007	0.003	7.284	0.108	0.108	0.000	0.000	0.000	0.000
192	A	198	PRO	0	-0.005	0.006	7.341	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.001	0.016	7.185	0.059	0.059	0.000	0.000	0.000	0.000
194	A	200	ASN	0	-0.050	-0.046	7.304	-0.104	-0.104	0.000	0.000	0.000	0.000
195	A	202	PRO	0	-0.009	0.010	13.411	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.814	-0.907	16.285	0.050	0.050	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.008	0.016	19.379	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	206	GLY	0	0.018	0.007	19.028	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	207	THR	0	-0.052	-0.039	12.438	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.859	0.941	15.417	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	209	VAL	0	-0.027	-0.005	11.947	0.016	0.016	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.026	-0.005	13.211	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	211	GLY	0	-0.004	-0.014	11.909	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	212	VAL	0	-0.012	0.002	10.805	0.030	0.030	0.000	0.000	0.000	0.000
205	A	213	THR	0	-0.027	0.009	6.146	0.029	0.029	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.014	-0.041	8.871	0.002	0.002	0.000	0.000	0.000	0.000
207	A	215	TRP	0	-0.019	-0.019	10.780	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	216	VAL	0	0.048	0.030	6.658	0.029	0.029	0.000	0.000	0.000	0.000
209	A	217	VAL	0	0.037	0.031	10.068	0.059	0.059	0.000	0.000	0.000	0.000
210	A	217	SER	0	-0.005	-0.009	11.011	-0.153	-0.153	0.000	0.000	0.000	0.000
211	A	217	SER	0	0.043	0.026	12.597	0.079	0.079	0.000	0.000	0.000	0.000
212	A	217	GLY	0	-0.009	-0.012	15.027	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.036	-0.031	15.962	0.034	0.034	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.010	0.012	13.433	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	219	ALA	0	0.000	0.012	10.099	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.003	-0.019	8.764	0.011	0.011	0.000	0.000	0.000	0.000
217	A	222	PRO	0	0.007	0.001	6.640	0.053	0.053	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.874	-0.922	8.905	-0.189	-0.189	0.000	0.000	0.000	0.000
219	A	224	TYR	0	-0.098	-0.050	11.463	0.068	0.068	0.000	0.000	0.000	0.000
220	A	225	PRO	0	-0.004	-0.005	10.666	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	226	SER	0	-0.051	-0.016	7.128	-0.159	-0.159	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.001	-0.018	9.353	0.109	0.109	0.000	0.000	0.000	0.000
223	A	228	TYR	0	0.003	0.002	4.955	-0.171	-0.171	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.013	-0.010	11.512	0.014	0.014	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.838	0.907	14.472	0.077	0.077	0.000	0.000	0.000	0.000
226	A	231	VAL	0	0.041	0.025	14.925	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.004	-0.026	17.544	0.004	0.004	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.035	-0.012	20.081	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	TYR	0	-0.043	-0.051	19.080	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.006	0.007	21.179	0.002	0.002	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.001	0.014	23.457	0.004	0.004	0.000	0.000	0.000	0.000
232	A	237	TRP	0	0.033	0.012	20.941	0.001	0.001	0.000	0.000	0.000	0.000
233	A	238	ILE	0	-0.011	-0.022	19.274	0.002	0.002	0.000	0.000	0.000	0.000
234	A	239	GLY	0	-0.039	-0.022	23.284	0.005	0.005	0.000	0.000	0.000	0.000
235	A	240	ASP	-1	-0.950	-0.960	26.410	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	241	ASN	0	-0.088	-0.056	25.000	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	SER	0	-0.033	0.000	23.980	0.002	0.002	0.000	0.000	0.000	0.000

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