FMO DATABASE

FMODB ID: 6NVYZ

Calculation Name: 1TT7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TT7

Chain ID: A

ChEMBL ID:

UniProt ID: O07615

Base Structure: X-ray

Registration Date: 2023-09-19

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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4605818.318019
FMO2-HF: Nuclear repulsion	4485487.818455
FMO2-HF: Total energy	-120330.499564
FMO2-MP2: Total energy	-120686.184717

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-4.867	-1.741	0.815	-1.748	-2.193	-0.01

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.019

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	4	LEU	0	0.015	0.015	3.818	-1.714	-0.273	-0.022	-0.706	-0.714	0.001
4	A	5	PHE	0	0.018	0.020	6.064	0.875	0.875	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.030	0.019	8.905	-0.336	-0.336	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.031	0.002	12.457	0.062	0.062	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.025	0.002	14.259	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.017	0.002	16.344	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.018	0.003	18.796	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.777	-0.876	21.091	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.827	0.896	23.573	0.079	0.079	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.020	0.012	26.342	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.011	-0.025	28.070	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.846	-0.906	30.786	-0.074	-0.074	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.884	-0.951	30.770	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.076	-0.019	26.420	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.045	-0.014	25.789	0.010	0.010	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.055	-0.021	22.866	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.068	-0.040	21.280	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.022	0.005	17.821	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.800	0.898	15.941	0.055	0.055	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.025	-0.021	11.058	0.019	0.019	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.050	-0.013	9.827	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.043	0.015	6.346	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.002	-0.026	2.794	-2.952	-1.316	0.838	-1.040	-1.433	-0.011
26	A	27	GLU	-1	-0.999	-0.991	5.106	-2.261	-2.212	-0.001	-0.002	-0.046	0.000
27	A	28	ASP	-1	-0.869	-0.942	6.358	-0.687	-0.687	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.038	0.002	7.603	0.230	0.230	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.006	0.007	10.336	-0.173	-0.173	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.914	0.947	7.913	1.595	1.595	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.845	-0.879	11.384	-0.301	-0.301	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.001	-0.007	12.980	0.071	0.071	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.029	-0.015	12.133	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.022	0.017	5.230	0.056	0.056	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.033	0.023	9.680	0.189	0.189	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.873	0.935	8.964	-1.859	-1.859	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.043	-0.014	10.660	-0.103	-0.103	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.046	-0.029	13.794	0.062	0.062	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.008	-0.021	16.334	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.042	0.006	18.550	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.016	-0.010	20.545	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.016	0.021	23.935	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.056	-0.035	25.520	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.035	-0.014	28.403	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.925	0.973	27.464	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.716	-0.869	23.930	0.101	0.101	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.016	0.010	26.507	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.096	-0.054	29.254	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.045	0.031	25.161	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.029	0.023	26.007	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.893	0.944	26.610	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.083	0.057	30.195	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.014	-0.012	32.359	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.026	-0.023	31.845	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.071	-0.020	31.019	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.044	-0.032	26.600	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.059	0.040	24.164	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.902	0.952	26.701	0.058	0.058	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.939	-0.966	23.742	-0.181	-0.181	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.034	-0.046	23.918	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.030	-0.010	19.782	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.031	0.048	18.403	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.035	-0.006	13.181	0.028	0.028	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.032	0.029	17.518	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.016	-0.025	18.629	0.031	0.031	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.038	0.007	20.383	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.763	-0.860	21.512	0.153	0.153	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.046	0.012	16.836	0.019	0.019	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.025	0.030	17.969	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.030	0.020	15.168	0.056	0.056	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.024	0.030	13.452	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.002	0.004	12.171	0.148	0.148	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.051	-0.029	5.847	0.115	0.115	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.029	0.005	6.507	0.061	0.061	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.005	-0.006	8.556	-0.141	-0.141	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.035	-0.018	11.201	-0.162	-0.162	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.829	-0.890	12.577	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.007	-0.002	15.986	0.047	0.047	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.688	0.796	18.144	0.034	0.034	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.026	0.005	16.100	0.015	0.015	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.007	-0.007	15.175	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.971	-0.994	10.155	0.729	0.729	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.031	-0.015	13.436	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.849	-0.914	15.054	0.284	0.284	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.948	-0.989	16.769	0.488	0.488	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.034	-0.017	16.435	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.001	-0.006	18.665	0.040	0.040	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.007	0.001	17.490	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.002	-0.021	19.543	0.014	0.014	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.103	-0.029	22.674	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.023	-0.010	23.004	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.902	-0.945	21.846	-0.096	-0.096	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.030	0.018	17.568	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.036	-0.022	19.853	0.017	0.017	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.114	-0.059	21.385	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.014	-0.024	23.074	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.818	0.893	14.562	0.148	0.148	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.817	-0.921	14.655	-0.139	-0.139	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.055	-0.041	16.454	0.020	0.020	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.036	0.013	15.531	0.017	0.017	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.044	-0.004	16.533	0.062	0.062	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.029	-0.017	12.463	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.886	-0.920	9.908	1.373	1.373	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.024	-0.027	6.264	0.102	0.102	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.054	0.027	9.229	-0.195	-0.195	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.021	-0.012	10.170	0.100	0.100	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.021	0.000	11.836	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.048	0.028	15.467	0.032	0.032	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.052	0.019	17.669	0.038	0.038	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.857	-0.901	18.960	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.068	-0.045	19.847	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.030	0.008	16.406	0.021	0.021	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.004	-0.009	20.904	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.013	-0.006	22.061	0.027	0.027	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.044	-0.011	21.818	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.006	0.011	23.785	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.019	0.014	26.113	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.090	-0.050	28.392	0.016	0.016	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.038	-0.019	27.146	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.028	-0.007	24.812	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.056	0.010	18.121	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.856	0.934	22.088	-0.293	-0.293	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.777	-0.861	24.103	0.211	0.211	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.040	0.031	23.363	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.009	0.004	21.049	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.038	0.001	24.441	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.028	-0.035	28.001	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.018	0.016	25.346	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.018	-0.030	25.640	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.048	-0.012	27.952	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.056	0.010	30.098	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.025	0.011	28.970	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.034	-0.041	31.046	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.005	0.018	33.493	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.056	0.020	33.613	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.022	-0.009	33.468	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.034	-0.032	35.971	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.020	0.011	38.932	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.028	0.023	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.848	0.922	38.906	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.014	0.002	41.436	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.724	-0.839	42.613	0.065	0.065	0.000	0.000	0.000	0.000
143	A	144	GLN	0	-0.023	0.003	40.550	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.040	-0.027	45.237	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.012	0.015	48.038	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.029	0.000	46.608	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.014	-0.050	47.777	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.021	0.011	47.975	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.803	-0.879	50.509	0.046	0.046	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.808	0.915	52.424	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.013	0.005	53.969	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.045	0.034	51.781	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.036	-0.015	46.146	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.020	0.009	47.398	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.008	-0.003	41.860	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.009	-0.024	43.889	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.038	-0.013	41.696	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.013	-0.011	40.223	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.018	-0.021	39.543	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.023	0.022	36.386	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.043	0.008	33.084	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.008	-0.015	33.696	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.047	0.018	35.528	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.043	0.025	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.015	-0.001	32.039	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.022	0.011	36.462	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.014	-0.005	39.144	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.002	-0.024	38.016	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.058	-0.007	33.890	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.037	-0.020	39.564	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.018	0.017	43.099	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.788	0.902	39.125	-0.118	-0.118	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.821	0.902	42.475	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.005	0.001	44.042	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.113	-0.054	44.323	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.824	-0.900	48.110	0.059	0.059	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.051	-0.014	44.799	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.031	0.017	47.994	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.008	-0.001	45.392	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.004	0.005	45.994	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.020	-0.014	43.652	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.033	-0.022	45.388	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.015	0.018	42.897	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.950	0.955	46.759	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.824	-0.913	47.279	0.060	0.060	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.023	0.013	43.501	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.004	-0.011	44.924	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.842	-0.918	47.079	0.073	0.073	0.000	0.000	0.000	0.000
189	A	190	TYR	0	-0.016	-0.016	36.635	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.005	-0.009	42.239	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.898	0.936	44.023	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	193	GLN	0	-0.037	-0.005	42.572	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.052	-0.014	38.024	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.023	0.004	41.558	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.049	-0.011	44.422	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.013	-0.016	46.716	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.958	-0.974	50.094	0.046	0.046	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.052	-0.029	48.104	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.034	-0.010	49.791	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.013	-0.017	49.673	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	ARG	1	1.005	0.970	43.597	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.876	-0.933	50.542	0.037	0.037	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.834	-0.886	54.003	0.039	0.039	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.072	-0.031	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.078	-0.072	51.697	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.829	-0.882	53.317	0.029	0.029	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.015	0.022	55.405	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.048	-0.047	57.219	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.019	0.028	54.299	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.868	0.928	58.412	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.007	0.009	58.828	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.003	-0.013	59.403	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.044	-0.019	58.749	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.932	0.957	60.903	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.007	-0.003	58.521	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.022	-0.007	56.037	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.070	0.036	51.701	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLN	0	0.018	0.010	51.025	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.037	-0.001	48.825	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.037	-0.015	46.925	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.024	0.023	40.146	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.788	-0.915	42.628	0.044	0.044	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.014	0.000	38.281	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.060	-0.038	39.722	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.077	0.051	42.485	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.017	0.010	44.158	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.960	0.953	47.162	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.047	0.027	46.674	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.081	0.051	45.222	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.020	-0.014	48.741	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.087	-0.050	52.116	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.047	0.027	47.992	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.029	0.019	49.900	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.060	-0.013	52.898	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.849	0.919	54.709	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.042	0.012	50.761	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.045	-0.048	54.526	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.016	-0.021	55.664	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.016	0.007	54.974	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.054	0.043	52.118	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.055	-0.053	47.328	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.005	-0.002	45.819	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.026	0.015	41.173	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.003	0.001	41.269	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.021	0.001	36.472	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.017	0.005	36.524	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.019	-0.017	38.082	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.032	-0.029	38.451	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.001	0.027	40.364	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.016	-0.016	43.458	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.022	0.019	43.364	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.921	-0.958	44.439	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.021	-0.013	46.721	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.057	-0.032	49.521	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.025	0.021	51.875	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.025	-0.007	53.824	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.023	0.014	54.929	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	TYR	0	0.058	0.021	56.885	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.004	0.004	55.307	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.016	0.017	50.547	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.028	-0.007	55.926	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.037	-0.020	59.386	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.849	0.926	57.762	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.039	0.036	56.623	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.038	-0.016	52.343	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.018	-0.011	48.775	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.024	-0.007	46.153	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.027	-0.011	42.907	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.010	0.012	41.021	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.055	-0.032	35.527	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.791	-0.900	32.644	0.026	0.026	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.024	-0.017	30.035	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.000	-0.007	27.526	0.009	0.009	0.000	0.000	0.000	0.000
274	A	275	TYR	0	0.058	-0.001	27.028	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	CYS	0	-0.026	0.011	30.003	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.027	0.009	29.617	0.005	0.005	0.000	0.000	0.000	0.000
277	A	278	MET	0	0.063	0.034	24.390	0.011	0.011	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.950	-0.970	29.144	0.051	0.051	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.013	0.007	32.557	0.006	0.006	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.809	0.890	26.224	-0.065	-0.065	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.080	0.023	28.574	0.013	0.013	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.002	0.007	29.686	0.008	0.008	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.052	-0.031	32.263	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	TRP	0	0.035	-0.010	26.163	0.009	0.009	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.816	-0.917	29.808	0.165	0.165	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.729	0.840	32.259	-0.080	-0.080	0.000	0.000	0.000	0.000
287	A	288	MET	0	-0.083	-0.009	29.509	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.012	0.023	30.868	0.008	0.008	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.004	-0.016	32.598	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.829	-0.895	36.215	0.090	0.090	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.012	-0.007	36.427	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.819	0.917	31.686	-0.185	-0.185	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.010	0.004	35.012	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.872	-0.940	36.551	0.127	0.127	0.000	0.000	0.000	0.000
295	A	296	GLN	0	0.004	0.017	37.775	0.009	0.009	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.039	0.031	31.592	0.010	0.010	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.003	-0.039	31.444	0.004	0.004	0.000	0.000	0.000	0.000
298	A	299	THR	0	-0.025	-0.010	33.520	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.021	0.012	32.816	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.039	-0.017	29.680	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.887	-0.927	32.027	0.131	0.131	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.934	0.942	28.523	-0.188	-0.188	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.841	-0.911	24.641	0.327	0.327	0.000	0.000	0.000	0.000
304	A	305	VAL	0	-0.055	-0.019	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	SER	0	0.000	-0.023	20.754	0.026	0.026	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.038	0.005	15.938	-0.036	-0.036	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.859	-0.956	18.616	0.347	0.347	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.843	-0.894	21.223	0.208	0.208	0.000	0.000	0.000	0.000
309	A	310	THR	0	0.008	0.006	21.619	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	311	PRO	0	0.010	0.001	22.365	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	312	GLY	0	-0.051	-0.029	25.198	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.081	0.042	26.315	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.018	-0.017	23.603	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.880	0.947	28.059	-0.082	-0.082	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.804	-0.875	30.943	0.102	0.102	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.003	0.008	29.840	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.033	-0.032	32.082	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.083	-0.049	34.938	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	320	ASN	0	-0.101	-0.048	37.090	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.869	0.933	34.864	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.005	0.012	30.594	0.002	0.002	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.029	-0.007	34.879	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.041	0.030	34.874	0.006	0.006	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.769	0.877	25.971	-0.174	-0.174	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.005	0.012	27.035	0.003	0.003	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.011	-0.001	23.182	0.003	0.003	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.016	-0.003	19.654	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.880	0.941	19.699	-0.374	-0.374	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.026	-0.003	14.609	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)