FMO DATABASE

FMODB ID: G65K1

Calculation Name: 2VHH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VHH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VI04

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5601228.224953
FMO2-HF: Nuclear repulsion	5463320.33451
FMO2-HF: Total energy	-137907.890443
FMO2-MP2: Total energy	-138308.122808

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-4.961	3.496	2.004	-3.375	-7.086	-0.014

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.001

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	8	ASN	0	0.058	0.008	2.592	-3.874	-0.451	0.277	-1.549	-2.151	-0.002
4	A	9	LEU	0	0.039	0.026	2.728	-2.713	-0.702	0.788	-0.853	-1.946	-0.008
5	A	10	ASN	0	0.075	0.046	3.593	0.231	0.336	0.005	0.086	-0.196	0.000
6	A	11	ASP	-1	-0.856	-0.933	5.417	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.065	-0.035	2.559	-0.608	0.040	0.717	-0.266	-1.100	-0.002
8	A	13	LEU	0	0.018	0.017	4.644	0.095	0.162	-0.001	-0.010	-0.055	0.000
9	A	14	GLU	-1	-0.884	-0.942	7.436	-0.147	-0.147	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.843	0.926	7.527	0.004	0.004	0.000	0.000	0.000	0.000
11	A	16	HIS	0	-0.079	-0.052	6.363	0.192	0.192	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.005	0.017	10.632	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	18	PRO	0	0.043	0.026	12.975	0.030	0.030	0.000	0.000	0.000	0.000
14	A	19	PRO	0	-0.003	-0.014	16.451	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.942	-0.957	17.445	-0.166	-0.166	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.863	-0.935	16.211	-0.260	-0.260	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.064	-0.032	11.092	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.888	0.927	14.532	0.143	0.143	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.807	-0.863	17.350	-0.244	-0.244	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.036	-0.030	11.568	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.811	0.891	10.807	0.355	0.355	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.859	0.919	14.080	0.242	0.242	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.058	-0.021	14.547	0.010	0.010	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.039	-0.001	9.180	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	30	TYR	0	-0.114	-0.090	9.231	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.018	-0.009	14.480	0.016	0.016	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.042	-0.021	16.705	0.029	0.029	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.879	-0.937	16.977	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.850	-0.920	16.570	-0.181	-0.181	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.812	-0.907	13.161	-0.327	-0.327	0.000	0.000	0.000	0.000
31	A	36	GLN	0	0.034	0.017	16.484	0.044	0.044	0.000	0.000	0.000	0.000
32	A	37	THR	0	-0.008	-0.013	17.428	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.073	-0.026	19.195	0.010	0.010	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.815	-0.893	20.885	0.004	0.004	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.059	-0.034	20.213	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.034	0.008	23.845	0.009	0.009	0.000	0.000	0.000	0.000
37	A	42	THR	0	0.044	0.003	25.228	0.004	0.004	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.007	-0.007	25.728	0.008	0.008	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.002	-0.001	24.203	0.009	0.009	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.856	0.900	20.681	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.868	-0.912	21.772	0.116	0.116	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.069	-0.038	23.960	0.017	0.017	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.004	-0.004	19.193	0.011	0.011	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.944	-0.966	18.890	0.247	0.247	0.000	0.000	0.000	0.000
45	A	50	GLN	0	-0.031	-0.019	20.393	0.025	0.025	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.075	-0.040	21.983	0.006	0.006	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.034	0.033	17.929	0.010	0.010	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.102	-0.045	15.851	0.041	0.041	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.824	-0.916	11.405	0.188	0.188	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.005	-0.005	14.892	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.862	0.923	9.979	0.020	0.020	0.000	0.000	0.000	0.000
52	A	57	GLY	0	0.072	0.037	16.441	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	58	TYR	0	0.003	-0.010	12.894	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.936	0.970	19.112	0.110	0.110	0.000	0.000	0.000	0.000
55	A	60	PHE	0	0.000	0.006	18.402	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.015	-0.007	23.772	0.017	0.017	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.003	0.012	27.249	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.956	0.980	30.144	0.089	0.089	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.802	-0.888	33.213	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.788	-0.857	36.080	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.025	0.002	38.916	0.004	0.004	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.019	-0.003	42.165	0.002	0.002	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.774	0.857	35.071	0.072	0.072	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.999	1.004	39.228	0.036	0.036	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.814	0.884	31.963	0.068	0.068	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.778	0.865	33.693	0.076	0.076	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.015	-0.005	29.348	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	73	VAL	0	0.005	0.010	27.941	0.007	0.007	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.820	0.909	25.826	0.033	0.033	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.008	0.002	21.844	0.008	0.008	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.058	0.023	21.396	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.056	-0.026	17.855	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.045	0.011	18.119	0.004	0.004	0.000	0.000	0.000	0.000
74	A	79	GLN	0	-0.042	0.009	10.342	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	80	ASN	0	0.001	-0.027	16.082	0.015	0.015	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.010	0.004	15.161	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	82	ILE	0	0.012	0.013	17.018	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.023	-0.003	18.774	0.031	0.031	0.000	0.000	0.000	0.000
79	A	84	ILE	0	0.020	0.014	21.370	0.021	0.021	0.000	0.000	0.000	0.000
80	A	85	PRO	0	0.029	-0.002	22.552	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.014	-0.029	21.858	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	87	THR	0	-0.032	-0.002	24.648	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.027	0.014	27.688	0.005	0.005	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.049	0.022	29.647	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.053	0.022	30.038	0.006	0.006	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.821	-0.894	30.406	0.036	0.036	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.857	0.902	30.258	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	93	GLN	0	-0.046	-0.031	25.785	0.007	0.007	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.907	0.941	26.489	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.860	-0.919	28.165	0.058	0.058	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.029	-0.012	25.711	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.029	-0.014	22.713	0.011	0.011	0.000	0.000	0.000	0.000
93	A	98	TRP	0	0.008	-0.004	24.888	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	ASN	0	0.020	0.000	27.315	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.833	0.924	18.271	-0.166	-0.166	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.041	0.005	21.982	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.915	0.954	24.098	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.023	-0.008	24.798	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	104	MET	0	-0.015	0.007	18.581	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	105	ILE	0	0.013	-0.006	23.133	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.855	0.936	25.775	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.014	0.008	23.203	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.024	-0.003	23.502	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.015	-0.003	24.786	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.814	-0.873	27.733	0.040	0.040	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.041	-0.015	24.160	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.019	-0.009	26.156	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	113	CYS	0	-0.106	-0.046	24.665	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.050	0.021	27.311	0.000	0.000	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.012	-0.001	26.508	0.002	0.002	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.021	0.013	23.591	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	117	CYS	0	-0.049	-0.008	22.513	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	THR	0	0.036	0.018	21.594	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.048	0.028	17.499	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.722	-0.858	20.060	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.003	-0.006	21.769	0.008	0.008	0.000	0.000	0.000	0.000
117	A	122	TRP	0	-0.042	-0.026	22.209	0.013	0.013	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.015	0.010	23.214	0.017	0.017	0.000	0.000	0.000	0.000
119	A	124	MET	0	-0.015	0.012	24.725	0.006	0.006	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.048	0.036	21.476	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	126	PHE	0	-0.069	-0.035	20.219	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	127	ALA	0	-0.015	-0.019	22.119	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	128	PHE	0	0.003	0.013	24.839	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	138	GLU	-1	-0.928	-0.987	32.835	0.017	0.017	0.000	0.000	0.000	0.000
125	A	139	PHE	0	-0.009	-0.011	27.710	0.003	0.003	0.000	0.000	0.000	0.000
126	A	140	ALA	0	-0.072	-0.019	31.554	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.768	-0.862	32.743	0.012	0.012	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.801	-0.908	35.425	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.022	-0.014	34.974	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.896	-0.950	35.645	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	145	ASN	0	-0.051	-0.058	38.348	0.002	0.002	0.000	0.000	0.000	0.000
132	A	146	GLY	0	0.023	0.044	36.296	0.003	0.003	0.000	0.000	0.000	0.000
133	A	147	PRO	0	0.015	-0.012	34.933	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	148	THR	0	-0.017	-0.043	29.592	0.004	0.004	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.004	-0.011	32.662	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.877	0.957	34.184	0.002	0.002	0.000	0.000	0.000	0.000
137	A	151	MET	0	0.014	0.040	29.646	0.001	0.001	0.000	0.000	0.000	0.000
138	A	152	LEU	0	0.024	-0.010	28.168	0.002	0.002	0.000	0.000	0.000	0.000
139	A	153	ALA	0	-0.018	-0.005	32.466	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.942	-0.967	35.538	0.018	0.018	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.029	-0.017	29.928	0.002	0.002	0.000	0.000	0.000	0.000
142	A	156	ALA	0	-0.017	0.000	32.867	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.911	0.952	33.741	0.001	0.001	0.000	0.000	0.000	0.000
144	A	158	ALA	0	-0.032	-0.011	35.445	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	TYR	0	-0.020	-0.027	30.290	0.003	0.003	0.000	0.000	0.000	0.000
146	A	160	ASN	0	0.012	0.029	33.267	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	161	MET	0	-0.028	-0.002	28.020	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	162	VAL	0	-0.032	-0.017	30.303	0.002	0.002	0.000	0.000	0.000	0.000
149	A	163	ILE	0	-0.004	0.001	27.577	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	164	ILE	0	-0.029	-0.016	26.432	0.000	0.000	0.000	0.000	0.000	0.000
151	A	165	HIS	0	0.052	0.022	25.932	0.000	0.000	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.021	0.004	24.371	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	167	ILE	0	0.014	-0.003	26.099	0.007	0.007	0.000	0.000	0.000	0.000
154	A	168	LEU	0	0.031	0.008	28.521	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.762	-0.830	30.550	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.973	0.986	33.976	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.815	-0.889	37.288	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	172	MET	0	-0.001	-0.011	40.068	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.913	-0.933	43.339	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	174	HIS	0	-0.106	-0.062	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	GLY	0	0.003	-0.006	42.962	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	176	GLU	-1	-0.936	-0.963	41.745	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	177	THR	0	-0.022	0.002	38.596	0.000	0.000	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.016	-0.017	32.963	0.001	0.001	0.000	0.000	0.000	0.000
165	A	179	TRP	0	-0.026	-0.025	33.196	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	180	ASN	0	-0.054	-0.028	25.540	0.002	0.002	0.000	0.000	0.000	0.000
167	A	181	THR	0	0.015	-0.033	29.841	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.042	-0.008	27.772	0.001	0.001	0.000	0.000	0.000	0.000
169	A	183	VAL	0	0.004	-0.012	29.344	0.001	0.001	0.000	0.000	0.000	0.000
170	A	184	VAL	0	-0.003	0.004	30.513	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	185	ILE	0	0.010	0.004	32.077	0.003	0.003	0.000	0.000	0.000	0.000
172	A	186	SER	0	0.035	0.024	33.223	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	187	ASN	0	-0.011	-0.017	34.447	0.001	0.001	0.000	0.000	0.000	0.000
174	A	188	SER	0	0.003	-0.003	35.718	0.004	0.004	0.000	0.000	0.000	0.000
175	A	189	GLY	0	-0.008	-0.016	37.134	0.004	0.004	0.000	0.000	0.000	0.000
176	A	190	ARG	1	0.907	0.961	38.159	0.019	0.019	0.000	0.000	0.000	0.000
177	A	191	TYR	0	0.045	0.019	36.136	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.019	-0.014	35.641	0.000	0.000	0.000	0.000	0.000	0.000
179	A	193	GLY	0	0.011	0.012	36.319	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	194	LYS	1	0.875	0.928	33.771	0.028	0.028	0.000	0.000	0.000	0.000
181	A	195	HIS	1	0.836	0.924	29.760	0.072	0.072	0.000	0.000	0.000	0.000
182	A	196	ARG	1	0.774	0.875	31.433	0.035	0.035	0.000	0.000	0.000	0.000
183	A	197	LYS	1	0.802	0.888	23.512	0.094	0.094	0.000	0.000	0.000	0.000
184	A	198	ASN	0	0.026	0.004	29.100	0.009	0.009	0.000	0.000	0.000	0.000
185	A	199	HIS	0	-0.017	-0.005	26.645	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	200	ILE	0	0.026	0.012	26.741	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	201	PRO	0	-0.067	-0.022	24.003	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	202	ARG	1	1.010	1.007	26.321	0.089	0.089	0.000	0.000	0.000	0.000
189	A	213	MET	0	0.030	0.015	32.447	0.002	0.002	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.917	-0.983	31.395	-0.075	-0.075	0.000	0.000	0.000	0.000
191	A	215	GLY	0	-0.023	0.005	32.487	0.005	0.005	0.000	0.000	0.000	0.000
192	A	216	ASN	0	0.029	0.002	34.052	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	217	THR	0	0.030	0.014	34.967	0.000	0.000	0.000	0.000	0.000	0.000
194	A	218	GLY	0	0.025	0.025	36.081	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	HIS	0	-0.032	-0.028	31.100	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.006	0.027	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	VAL	0	-0.010	-0.013	32.570	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	222	PHE	0	-0.010	-0.011	32.167	0.005	0.005	0.000	0.000	0.000	0.000
199	A	223	GLU	-1	-0.853	-0.903	34.134	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	224	THR	0	-0.025	-0.014	33.147	0.005	0.005	0.000	0.000	0.000	0.000
201	A	225	GLU	-1	-0.870	-0.933	35.862	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	226	PHE	0	-0.008	-0.006	31.415	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	227	GLY	0	0.061	0.026	31.404	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.824	0.904	33.042	0.064	0.064	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.018	0.022	28.727	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	230	ALA	0	0.033	0.016	28.578	0.006	0.006	0.000	0.000	0.000	0.000
207	A	231	VAL	0	0.006	0.000	25.352	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	232	ASN	0	-0.013	0.004	23.755	0.014	0.014	0.000	0.000	0.000	0.000
209	A	233	ILE	0	0.041	0.016	23.570	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	234	CYS	0	-0.027	-0.016	20.626	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	235	TYR	0	0.017	0.000	21.115	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	236	GLY	0	0.033	0.017	22.410	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	237	ARG	1	0.866	0.929	15.319	0.272	0.272	0.000	0.000	0.000	0.000
214	A	238	HIS	1	0.780	0.873	17.492	0.224	0.224	0.000	0.000	0.000	0.000
215	A	239	HIS	0	0.019	0.027	21.940	0.005	0.005	0.000	0.000	0.000	0.000
216	A	240	PRO	0	0.030	0.013	24.259	0.005	0.005	0.000	0.000	0.000	0.000
217	A	241	GLN	0	0.075	0.020	26.097	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	242	ASN	0	0.002	0.008	26.248	0.016	0.016	0.000	0.000	0.000	0.000
219	A	243	TRP	0	-0.006	-0.014	20.333	0.009	0.009	0.000	0.000	0.000	0.000
220	A	244	MET	0	0.017	0.023	26.992	0.004	0.004	0.000	0.000	0.000	0.000
221	A	245	MET	0	0.005	0.020	29.905	0.005	0.005	0.000	0.000	0.000	0.000
222	A	246	PHE	0	0.018	-0.001	27.944	0.006	0.006	0.000	0.000	0.000	0.000
223	A	247	GLY	0	0.026	0.009	30.422	0.004	0.004	0.000	0.000	0.000	0.000
224	A	248	LEU	0	-0.066	-0.036	31.264	0.005	0.005	0.000	0.000	0.000	0.000
225	A	249	ASN	0	-0.033	-0.015	34.297	0.006	0.006	0.000	0.000	0.000	0.000
226	A	250	GLY	0	-0.024	-0.005	34.388	0.004	0.004	0.000	0.000	0.000	0.000
227	A	251	ALA	0	-0.033	-0.012	29.830	0.002	0.002	0.000	0.000	0.000	0.000
228	A	252	GLU	-1	-0.828	-0.909	29.749	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	253	ILE	0	0.046	0.026	24.478	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.036	-0.010	24.740	0.011	0.011	0.000	0.000	0.000	0.000
231	A	255	PHE	0	0.059	0.009	22.390	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	256	ASN	0	-0.058	-0.059	19.144	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	257	PRO	0	0.039	0.035	19.389	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	258	SER	0	-0.017	-0.031	17.082	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.055	0.025	17.014	0.013	0.013	0.000	0.000	0.000	0.000
236	A	260	THR	0	-0.038	-0.009	13.984	0.015	0.015	0.000	0.000	0.000	0.000
237	A	261	ILE	0	0.061	0.040	12.621	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.007	-0.010	11.503	0.015	0.015	0.000	0.000	0.000	0.000
239	A	263	ARG	1	0.984	0.973	9.893	0.160	0.160	0.000	0.000	0.000	0.000
240	A	264	LEU	0	0.043	0.018	10.847	-0.052	-0.052	0.000	0.000	0.000	0.000
241	A	265	SER	0	0.004	0.020	12.866	0.015	0.015	0.000	0.000	0.000	0.000
242	A	266	GLU	-1	-0.825	-0.897	5.648	-1.402	-1.402	0.000	0.000	0.000	0.000
243	A	267	PRO	0	-0.001	-0.002	9.575	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	268	LEU	0	0.017	0.009	10.419	0.017	0.017	0.000	0.000	0.000	0.000
245	A	269	TRP	0	-0.048	-0.011	9.930	0.067	0.067	0.000	0.000	0.000	0.000
246	A	270	SER	0	-0.031	-0.005	9.842	0.050	0.050	0.000	0.000	0.000	0.000
247	A	271	ILE	0	0.014	0.011	11.958	0.038	0.038	0.000	0.000	0.000	0.000
248	A	272	GLU	-1	-0.767	-0.879	15.241	-0.240	-0.240	0.000	0.000	0.000	0.000
249	A	273	ALA	0	0.017	0.000	16.681	0.027	0.027	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.865	0.926	14.309	0.406	0.406	0.000	0.000	0.000	0.000
251	A	275	ASN	0	-0.005	-0.006	17.734	0.035	0.035	0.000	0.000	0.000	0.000
252	A	276	ALA	0	0.015	0.013	20.499	0.020	0.020	0.000	0.000	0.000	0.000
253	A	277	ALA	0	0.021	0.012	20.980	0.018	0.018	0.000	0.000	0.000	0.000
254	A	278	ILE	0	0.011	0.010	19.811	0.015	0.015	0.000	0.000	0.000	0.000
255	A	279	ALA	0	-0.013	-0.005	23.751	0.015	0.015	0.000	0.000	0.000	0.000
256	A	280	ASN	0	-0.053	-0.029	25.889	0.022	0.022	0.000	0.000	0.000	0.000
257	A	281	SER	0	0.016	0.016	26.897	0.016	0.016	0.000	0.000	0.000	0.000
258	A	282	TYR	0	-0.043	-0.042	24.429	0.012	0.012	0.000	0.000	0.000	0.000
259	A	283	PHE	0	0.058	0.015	22.692	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	284	THR	0	-0.029	-0.003	19.165	0.017	0.017	0.000	0.000	0.000	0.000
261	A	285	VAL	0	0.019	0.012	19.068	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	286	PRO	0	-0.028	0.007	15.369	0.025	0.025	0.000	0.000	0.000	0.000
263	A	287	ILE	0	0.017	0.001	15.757	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	288	ASN	0	-0.024	-0.009	11.875	0.068	0.068	0.000	0.000	0.000	0.000
265	A	289	ARG	1	0.797	0.896	14.167	0.018	0.018	0.000	0.000	0.000	0.000
266	A	290	VAL	0	-0.014	0.001	10.541	-0.057	-0.057	0.000	0.000	0.000	0.000
267	A	291	GLY	0	0.048	0.034	11.244	0.047	0.047	0.000	0.000	0.000	0.000
268	A	292	THR	0	-0.045	-0.039	11.923	-0.077	-0.077	0.000	0.000	0.000	0.000
269	A	293	GLU	-1	-0.776	-0.883	13.657	0.074	0.074	0.000	0.000	0.000	0.000
270	A	294	GLN	0	0.001	0.014	17.474	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	295	PHE	0	0.047	0.040	19.705	0.002	0.002	0.000	0.000	0.000	0.000
272	A	313	PRO	0	0.002	-0.012	9.114	0.032	0.032	0.000	0.000	0.000	0.000
273	A	314	PHE	0	-0.081	-0.035	10.830	-0.123	-0.123	0.000	0.000	0.000	0.000
274	A	315	TYR	0	0.015	-0.004	7.663	0.089	0.089	0.000	0.000	0.000	0.000
275	A	316	GLY	0	0.018	0.033	8.308	-0.161	-0.161	0.000	0.000	0.000	0.000
276	A	317	SER	0	-0.008	-0.029	7.306	-0.142	-0.142	0.000	0.000	0.000	0.000
277	A	318	SER	0	0.003	0.001	9.227	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	319	TYR	0	-0.056	-0.046	12.287	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	320	VAL	0	0.030	0.016	14.290	0.035	0.035	0.000	0.000	0.000	0.000
280	A	321	ALA	0	-0.017	0.001	17.057	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	322	ALA	0	0.028	0.004	18.519	0.026	0.026	0.000	0.000	0.000	0.000
282	A	323	PRO	0	-0.024	-0.008	21.775	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	324	ASP	-1	-0.809	-0.891	22.829	-0.185	-0.185	0.000	0.000	0.000	0.000
284	A	325	GLY	0	0.008	0.010	20.908	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	326	SER	0	-0.033	-0.017	18.561	-0.039	-0.039	0.000	0.000	0.000	0.000
286	A	327	ARG	1	0.783	0.869	10.436	0.568	0.568	0.000	0.000	0.000	0.000
287	A	328	THR	0	0.020	0.020	14.393	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	329	PRO	0	0.059	0.055	10.190	-0.068	-0.068	0.000	0.000	0.000	0.000
289	A	330	SER	0	-0.072	-0.031	8.012	0.054	0.054	0.000	0.000	0.000	0.000
290	A	331	LEU	0	-0.008	0.010	9.129	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	332	SER	0	0.034	0.013	6.877	-0.225	-0.225	0.000	0.000	0.000	0.000
292	A	333	ARG	1	0.806	0.890	2.804	0.480	2.683	0.218	-0.783	-1.638	-0.002
293	A	334	ASP	-1	-0.879	-0.953	6.549	2.099	2.099	0.000	0.000	0.000	0.000
294	A	335	LYS	1	0.849	0.948	8.618	-0.358	-0.358	0.000	0.000	0.000	0.000
295	A	336	ASP	-1	-0.742	-0.871	11.389	0.076	0.076	0.000	0.000	0.000	0.000
296	A	337	GLY	0	-0.009	-0.013	13.848	0.030	0.030	0.000	0.000	0.000	0.000
297	A	338	LEU	0	-0.011	0.011	14.765	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	339	LEU	0	-0.034	-0.027	14.263	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	340	VAL	0	0.011	0.010	17.224	0.000	0.000	0.000	0.000	0.000	0.000
300	A	341	VAL	0	-0.016	-0.010	19.508	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	342	GLU	-1	-0.820	-0.889	21.417	-0.054	-0.054	0.000	0.000	0.000	0.000
302	A	343	LEU	0	-0.018	-0.005	23.818	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	344	ASP	-1	-0.732	-0.872	26.263	-0.065	-0.065	0.000	0.000	0.000	0.000
304	A	345	LEU	0	0.006	0.000	28.811	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	346	ASN	0	-0.075	-0.043	30.478	0.000	0.000	0.000	0.000	0.000	0.000
306	A	347	LEU	0	0.005	0.008	25.589	0.002	0.002	0.000	0.000	0.000	0.000
307	A	348	CYS	0	-0.012	0.006	29.170	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	349	ARG	1	0.917	0.964	30.328	0.067	0.067	0.000	0.000	0.000	0.000
309	A	350	GLN	0	0.019	0.002	31.796	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	351	VAL	0	0.022	0.019	27.319	0.001	0.001	0.000	0.000	0.000	0.000
311	A	352	LYS	1	0.811	0.908	30.573	0.106	0.106	0.000	0.000	0.000	0.000
312	A	353	ASP	-1	-0.917	-0.973	32.959	-0.080	-0.080	0.000	0.000	0.000	0.000
313	A	354	PHE	0	-0.075	-0.019	30.290	0.002	0.002	0.000	0.000	0.000	0.000
314	A	355	TRP	0	0.005	-0.012	24.253	0.000	0.000	0.000	0.000	0.000	0.000
315	A	356	GLY	0	0.031	0.038	32.005	0.000	0.000	0.000	0.000	0.000	0.000
316	A	357	PHE	0	0.013	0.005	26.896	0.004	0.004	0.000	0.000	0.000	0.000
317	A	358	ARG	1	0.793	0.885	30.602	0.108	0.108	0.000	0.000	0.000	0.000
318	A	359	MET	0	-0.014	0.000	34.872	0.004	0.004	0.000	0.000	0.000	0.000
319	A	360	THR	0	-0.015	-0.020	35.067	0.003	0.003	0.000	0.000	0.000	0.000
320	A	361	GLN	0	0.042	0.018	31.924	0.003	0.003	0.000	0.000	0.000	0.000
321	A	362	ARG	1	0.956	0.975	35.877	0.084	0.084	0.000	0.000	0.000	0.000
322	A	363	VAL	0	0.073	0.026	36.469	0.001	0.001	0.000	0.000	0.000	0.000
323	A	364	PRO	0	0.022	0.017	38.893	0.000	0.000	0.000	0.000	0.000	0.000
324	A	365	LEU	0	0.021	0.016	39.629	0.002	0.002	0.000	0.000	0.000	0.000
325	A	366	TYR	0	0.000	0.004	35.414	0.001	0.001	0.000	0.000	0.000	0.000
326	A	367	ALA	0	0.001	0.009	38.662	0.000	0.000	0.000	0.000	0.000	0.000
327	A	368	GLU	-1	-0.784	-0.881	40.511	-0.057	-0.057	0.000	0.000	0.000	0.000
328	A	369	SER	0	-0.042	-0.040	38.934	0.001	0.001	0.000	0.000	0.000	0.000
329	A	370	PHE	0	-0.023	-0.027	33.537	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	371	LYS	1	0.862	0.936	38.778	0.057	0.057	0.000	0.000	0.000	0.000
331	A	372	LYS	1	0.785	0.878	42.140	0.058	0.058	0.000	0.000	0.000	0.000
332	A	373	ALA	0	-0.018	-0.009	38.045	0.001	0.001	0.000	0.000	0.000	0.000
333	A	374	SER	0	-0.046	-0.024	38.922	0.000	0.000	0.000	0.000	0.000	0.000
334	A	375	GLU	-1	-0.827	-0.885	40.502	-0.052	-0.052	0.000	0.000	0.000	0.000
335	A	376	HIS	0	0.029	-0.004	43.627	0.000	0.000	0.000	0.000	0.000	0.000
336	A	377	GLY	0	-0.021	0.006	45.127	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	378	PHE	0	0.004	0.005	38.955	0.000	0.000	0.000	0.000	0.000	0.000
338	A	379	LYS	1	0.921	0.955	43.826	0.053	0.053	0.000	0.000	0.000	0.000
339	A	380	PRO	0	0.001	0.002	39.327	0.000	0.000	0.000	0.000	0.000	0.000
340	A	381	GLN	0	0.009	0.010	40.675	0.002	0.002	0.000	0.000	0.000	0.000
341	A	382	ILE	0	-0.040	-0.022	39.572	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	383	ILE	0	0.008	0.008	42.084	0.004	0.004	0.000	0.000	0.000	0.000
343	A	384	LYS	1	0.937	0.965	43.034	0.060	0.060	0.000	0.000	0.000	0.000
344	A	385	GLU	-1	-0.896	-0.944	45.268	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	386	THR	0	-0.033	-0.008	47.217	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)