FMO DATABASE

FMODB ID: NNZYQ

Calculation Name: 1Q1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q1L

Chain ID: A

ChEMBL ID:

UniProt ID: O66493

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5281123.073501
FMO2-HF: Nuclear repulsion	5149127.635493
FMO2-HF: Total energy	-131995.438008
FMO2-MP2: Total energy	-132384.758165

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.
-2.903	1.388	1.347	-2.426	-3.212	-0.001

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 : -0.042 / q_NPA : -0.034

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	ARG	1	0.825	0.908	2.494	-0.937	1.990	0.540	-1.621	-1.846	0.006
4	A	5	TYR	0	-0.030	-0.009	6.178	0.001	0.001	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.023	-0.003	8.287	0.014	0.014	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.875	0.922	6.699	-0.382	-0.382	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.001	-0.007	6.982	-0.358	-0.358	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.018	0.008	7.742	0.248	0.248	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.006	-0.022	10.259	-0.104	-0.104	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.023	-0.021	12.906	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.039	0.023	15.864	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.899	-0.962	18.788	0.248	0.248	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.116	-0.081	21.448	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.069	-0.034	23.274	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.048	0.027	24.954	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.921	0.974	25.532	-0.148	-0.148	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.033	-0.020	23.584	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.066	-0.010	18.321	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.001	-0.005	17.576	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.007	-0.005	13.946	0.055	0.055	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.010	0.017	13.344	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.002	-0.001	10.939	0.165	0.165	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.860	-0.941	11.333	0.552	0.552	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.068	0.024	11.358	0.158	0.158	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.036	-0.011	13.477	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.027	0.023	15.808	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.025	0.019	18.946	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.067	-0.055	22.195	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.016	0.006	19.443	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.050	-0.032	23.334	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.016	0.027	20.036	0.015	0.015	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.029	-0.014	24.016	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.786	-0.904	24.247	0.237	0.237	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.834	-0.897	25.187	0.191	0.191	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.736	-0.848	23.489	0.238	0.238	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.017	0.010	19.870	0.014	0.014	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.024	-0.010	22.274	0.020	0.020	0.000	0.000	0.000	0.000
38	A	39	HIS	0	0.000	0.004	24.979	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.792	-0.900	20.225	0.274	0.274	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.056	-0.026	19.971	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.806	0.883	22.892	-0.195	-0.195	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.699	0.804	21.954	-0.234	-0.234	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.939	0.994	19.685	-0.301	-0.301	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.035	-0.002	23.274	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.923	0.964	26.112	-0.168	-0.168	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.063	0.028	25.271	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.050	-0.038	21.724	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.045	0.027	27.586	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.841	0.904	31.133	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.001	-0.008	34.189	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.010	-0.001	35.080	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.764	0.875	29.553	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.001	0.011	33.722	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.972	0.961	35.863	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.016	0.006	31.680	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.853	-0.935	31.360	0.123	0.123	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.949	0.963	29.497	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.829	-0.919	24.235	0.233	0.233	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.050	-0.020	25.849	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.022	-0.030	21.700	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.948	-0.958	23.588	0.190	0.190	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.038	-0.044	21.919	0.030	0.030	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.024	-0.019	21.357	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.025	-0.031	20.334	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.048	0.031	20.547	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.012	0.002	21.563	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.964	0.986	24.319	-0.162	-0.162	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.031	-0.024	27.990	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.030	0.019	28.111	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.967	0.993	25.663	-0.154	-0.154	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.008	0.004	20.134	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.033	-0.025	22.642	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.063	0.040	19.753	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.059	-0.014	18.670	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.024	-0.004	15.670	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.017	0.010	16.126	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.010	0.012	16.332	0.069	0.069	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.009	0.000	16.922	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.004	-0.006	19.171	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.022	0.014	19.387	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.947	0.975	22.779	-0.174	-0.174	0.000	0.000	0.000	0.000
82	A	83	ASN	0	0.049	0.021	23.558	0.015	0.015	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.859	0.960	26.584	-0.179	-0.179	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.823	-0.873	29.844	0.133	0.133	0.000	0.000	0.000	0.000
85	A	86	TRP	0	-0.001	-0.030	29.306	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	118	GLY	0	0.040	0.009	19.120	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	119	GLY	0	0.092	0.030	20.034	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	120	ILE	0	0.030	0.031	23.049	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	121	LYS	1	0.931	0.980	14.760	0.133	0.133	0.000	0.000	0.000	0.000
90	A	122	TYR	0	0.016	0.000	15.061	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	123	ASN	0	0.020	0.030	21.464	0.007	0.007	0.000	0.000	0.000	0.000
92	A	124	GLN	0	-0.073	-0.063	23.285	0.017	0.017	0.000	0.000	0.000	0.000
93	A	125	ARG	1	0.920	0.944	26.028	0.009	0.009	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.792	-0.892	28.830	0.064	0.064	0.000	0.000	0.000	0.000
95	A	127	LEU	0	-0.012	-0.015	24.520	0.007	0.007	0.000	0.000	0.000	0.000
96	A	128	ARG	1	0.979	1.006	24.808	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	129	ASN	0	0.036	0.008	24.052	0.022	0.022	0.000	0.000	0.000	0.000
98	A	130	ILE	0	-0.049	-0.010	19.639	0.011	0.011	0.000	0.000	0.000	0.000
99	A	131	LEU	0	0.022	-0.005	20.192	0.024	0.024	0.000	0.000	0.000	0.000
100	A	132	GLU	-1	-0.825	-0.891	21.579	0.173	0.173	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.944	0.999	12.797	-0.470	-0.470	0.000	0.000	0.000	0.000
102	A	134	ALA	0	-0.051	-0.023	16.841	0.042	0.042	0.000	0.000	0.000	0.000
103	A	135	SER	0	-0.004	-0.017	17.547	0.015	0.015	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.010	0.028	18.230	0.033	0.033	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.819	0.903	19.301	-0.230	-0.230	0.000	0.000	0.000	0.000
106	A	138	GLU	-1	-0.745	-0.865	13.044	0.771	0.771	0.000	0.000	0.000	0.000
107	A	139	THR	0	-0.034	-0.033	15.208	0.050	0.050	0.000	0.000	0.000	0.000
108	A	140	ALA	0	-0.004	-0.006	16.288	0.025	0.025	0.000	0.000	0.000	0.000
109	A	141	ALA	0	0.030	0.011	14.961	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.806	0.881	10.419	-0.815	-0.815	0.000	0.000	0.000	0.000
111	A	143	VAL	0	0.007	-0.003	13.553	0.033	0.033	0.000	0.000	0.000	0.000
112	A	144	ALA	0	0.011	0.018	16.525	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	145	VAL	0	0.012	0.006	10.725	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.034	0.005	13.759	0.001	0.001	0.000	0.000	0.000	0.000
115	A	147	ALA	0	-0.015	-0.001	14.521	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	148	VAL	0	-0.006	0.006	15.702	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	149	CYS	0	-0.034	-0.011	12.700	0.009	0.009	0.000	0.000	0.000	0.000
118	A	150	LYS	1	0.863	0.924	15.331	-0.358	-0.358	0.000	0.000	0.000	0.000
119	A	151	LYS	1	0.802	0.893	18.236	-0.261	-0.261	0.000	0.000	0.000	0.000
120	A	152	PHE	0	0.043	0.016	15.856	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	153	LEU	0	0.006	-0.006	15.324	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	154	SER	0	-0.041	-0.023	19.134	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.920	-0.963	22.164	0.169	0.169	0.000	0.000	0.000	0.000
124	A	156	PHE	0	-0.040	-0.024	19.556	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	157	GLY	0	-0.032	-0.013	23.460	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	158	ILE	0	-0.046	-0.018	18.250	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.961	0.988	21.519	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	160	ILE	0	-0.034	-0.002	15.925	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.016	0.017	20.094	0.003	0.003	0.000	0.000	0.000	0.000
130	A	162	SER	0	-0.082	-0.089	20.299	0.003	0.003	0.000	0.000	0.000	0.000
131	A	163	PHE	0	0.042	0.014	22.371	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	164	VAL	0	-0.011	-0.011	24.221	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	165	VAL	0	-0.003	-0.018	24.734	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	166	SER	0	-0.010	0.005	26.295	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	167	ILE	0	0.037	0.011	27.042	0.011	0.011	0.000	0.000	0.000	0.000
136	A	168	GLY	0	-0.025	-0.006	28.757	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	169	GLN	0	-0.013	-0.029	30.225	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	170	LYS	1	0.847	0.952	32.847	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	171	GLU	-1	-0.901	-0.977	29.723	0.025	0.025	0.000	0.000	0.000	0.000
140	A	172	VAL	0	-0.029	-0.015	30.611	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.878	-0.962	32.037	0.018	0.018	0.000	0.000	0.000	0.000
142	A	174	GLU	-1	-0.885	-0.942	34.352	0.035	0.035	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.078	-0.034	28.666	0.000	0.000	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.898	0.963	29.710	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	177	ASP	-1	-0.876	-0.925	30.812	0.000	0.000	0.000	0.000	0.000	0.000
146	A	178	LYS	1	0.819	0.889	26.244	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	179	SER	0	0.024	0.022	27.994	0.002	0.002	0.000	0.000	0.000	0.000
148	A	180	TYR	0	-0.095	-0.102	25.916	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	181	PHE	0	-0.005	0.010	23.549	0.008	0.008	0.000	0.000	0.000	0.000
150	A	182	ALA	0	-0.018	-0.014	25.076	0.002	0.002	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.022	-0.008	27.525	0.004	0.004	0.000	0.000	0.000	0.000
152	A	184	PRO	0	0.046	0.014	26.559	0.006	0.006	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.859	-0.931	27.814	0.062	0.062	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.941	0.972	30.354	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	187	LEU	0	-0.012	0.009	23.921	0.004	0.004	0.000	0.000	0.000	0.000
156	A	188	LEU	0	0.007	-0.002	26.515	0.009	0.009	0.000	0.000	0.000	0.000
157	A	189	SER	0	-0.011	0.003	27.966	0.004	0.004	0.000	0.000	0.000	0.000
158	A	190	TYR	0	-0.017	-0.029	28.009	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	191	HIS	0	0.013	0.019	24.067	0.004	0.004	0.000	0.000	0.000	0.000
160	A	192	GLU	-1	-0.930	-0.979	27.303	0.125	0.125	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.929	0.983	30.367	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	194	ALA	0	-0.023	0.010	27.709	0.000	0.000	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.834	-0.912	26.760	0.172	0.172	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.963	-0.966	30.049	0.095	0.095	0.000	0.000	0.000	0.000
165	A	197	SER	0	-0.070	-0.024	31.165	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	198	GLU	-1	-0.865	-0.915	31.363	0.094	0.094	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.057	-0.045	29.866	0.006	0.006	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.792	0.890	23.008	-0.161	-0.161	0.000	0.000	0.000	0.000
169	A	201	ILE	0	-0.001	0.006	27.718	0.003	0.003	0.000	0.000	0.000	0.000
170	A	202	PRO	0	-0.001	-0.016	28.671	0.001	0.001	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.029	-0.022	31.127	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	204	PRO	0	0.095	0.042	34.158	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.880	-0.927	36.000	0.051	0.051	0.000	0.000	0.000	0.000
174	A	206	LYS	1	0.895	0.947	35.807	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	207	ASP	-1	-0.752	-0.859	35.097	0.078	0.078	0.000	0.000	0.000	0.000
176	A	208	GLU	-1	-0.901	-0.951	36.808	0.058	0.058	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.839	-0.902	38.799	0.035	0.035	0.000	0.000	0.000	0.000
178	A	210	PHE	0	-0.031	-0.050	32.083	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	211	LYS	1	0.842	0.906	36.278	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	212	THR	0	0.043	0.042	37.381	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	213	TYR	0	0.033	0.022	33.335	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	ILE	0	-0.004	-0.020	32.566	0.000	0.000	0.000	0.000	0.000	0.000
183	A	215	ASP	-1	-0.918	-0.938	35.851	0.056	0.056	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.926	-0.963	38.661	0.027	0.027	0.000	0.000	0.000	0.000
185	A	217	VAL	0	-0.053	-0.040	34.306	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	218	LYS	1	0.831	0.907	31.934	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.945	-0.956	36.767	0.037	0.037	0.000	0.000	0.000	0.000
188	A	220	LYS	1	0.820	0.915	38.537	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	221	GLY	0	-0.033	-0.003	36.916	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	222	GLU	-1	-0.904	-0.940	33.966	0.024	0.024	0.000	0.000	0.000	0.000
191	A	223	SER	0	-0.087	-0.046	28.853	0.005	0.005	0.000	0.000	0.000	0.000
192	A	224	LEU	0	0.047	0.006	29.287	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	225	GLY	0	-0.034	-0.017	25.342	0.010	0.010	0.000	0.000	0.000	0.000
194	A	226	GLY	0	0.017	-0.011	24.273	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.046	0.000	22.027	0.003	0.003	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.002	0.016	17.280	0.004	0.004	0.000	0.000	0.000	0.000
197	A	229	GLU	-1	-0.701	-0.804	20.408	0.041	0.041	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.026	-0.017	16.436	0.018	0.018	0.000	0.000	0.000	0.000
199	A	231	PHE	0	0.022	0.006	18.642	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	232	ALA	0	0.031	0.003	17.169	0.030	0.030	0.000	0.000	0.000	0.000
201	A	233	LEU	0	-0.044	-0.023	19.271	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	234	ASN	0	-0.022	-0.030	21.871	0.004	0.004	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.025	0.030	16.611	0.011	0.011	0.000	0.000	0.000	0.000
204	A	236	PRO	0	0.004	0.016	19.085	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	237	PRO	0	0.074	0.032	19.100	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	238	GLY	0	0.011	0.039	18.407	0.014	0.014	0.000	0.000	0.000	0.000
207	A	239	LEU	0	-0.031	0.001	13.758	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	240	GLY	0	0.038	0.017	11.174	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	241	SER	0	-0.029	-0.035	11.873	0.039	0.039	0.000	0.000	0.000	0.000
210	A	242	HIS	0	0.083	0.032	12.716	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	243	ILE	0	-0.055	-0.022	13.238	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	244	GLN	0	0.007	0.001	10.464	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	245	TRP	0	0.043	0.012	7.424	-0.083	-0.083	0.000	0.000	0.000	0.000
214	A	246	ASP	-1	-0.903	-0.948	5.332	-1.362	-1.362	0.000	0.000	0.000	0.000
215	A	247	ARG	1	0.866	0.936	6.406	0.047	0.047	0.000	0.000	0.000	0.000
216	A	248	ARG	1	0.918	0.987	8.950	0.616	0.616	0.000	0.000	0.000	0.000
217	A	249	ILE	0	0.032	-0.001	8.840	-0.164	-0.164	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.826	-0.904	9.715	-0.410	-0.410	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.020	0.004	8.460	0.068	0.068	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.796	0.881	4.795	0.546	0.629	-0.001	-0.008	-0.073	0.000
221	A	253	ILE	0	0.002	0.007	6.177	0.546	0.546	0.000	0.000	0.000	0.000
222	A	254	ALA	0	0.017	0.005	9.153	0.185	0.185	0.000	0.000	0.000	0.000
223	A	255	GLN	0	-0.021	-0.006	2.773	-2.160	-0.879	0.808	-0.797	-1.293	-0.007
224	A	256	ALA	0	0.012	0.000	6.880	0.361	0.361	0.000	0.000	0.000	0.000
225	A	257	MET	0	0.003	0.006	7.779	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	258	MET	0	0.004	0.005	10.365	0.013	0.013	0.000	0.000	0.000	0.000
227	A	259	SER	0	-0.053	-0.015	7.772	0.043	0.043	0.000	0.000	0.000	0.000
228	A	260	ILE	0	-0.030	0.002	9.931	0.025	0.025	0.000	0.000	0.000	0.000
229	A	261	GLN	0	0.090	0.030	13.166	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	262	ALA	0	-0.094	-0.063	15.922	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	263	ILE	0	0.014	0.033	14.547	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	264	LYS	1	0.905	0.939	15.632	0.000	0.000	0.000	0.000	0.000	0.000
233	A	265	GLY	0	0.016	0.012	17.084	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	266	VAL	0	-0.001	-0.005	12.610	0.039	0.039	0.000	0.000	0.000	0.000
235	A	267	GLU	-1	-0.795	-0.867	15.874	-0.077	-0.077	0.000	0.000	0.000	0.000
236	A	268	ILE	0	-0.002	0.004	13.136	0.031	0.031	0.000	0.000	0.000	0.000
237	A	269	GLY	0	0.045	0.018	17.120	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	270	LEU	0	-0.048	-0.048	20.709	0.008	0.008	0.000	0.000	0.000	0.000
239	A	271	GLY	0	-0.026	-0.008	20.374	0.004	0.004	0.000	0.000	0.000	0.000
240	A	272	PHE	0	-0.032	-0.051	19.466	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.938	-0.958	23.406	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.029	-0.003	23.690	0.001	0.001	0.000	0.000	0.000	0.000
243	A	275	ALA	0	-0.070	-0.018	23.930	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	276	ARG	1	0.892	0.951	25.866	0.060	0.060	0.000	0.000	0.000	0.000
245	A	277	ARG	1	0.926	0.988	28.794	0.038	0.038	0.000	0.000	0.000	0.000
246	A	278	PHE	0	-0.002	-0.023	30.169	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	279	GLY	0	0.066	0.020	29.346	0.001	0.001	0.000	0.000	0.000	0.000
248	A	280	SER	0	0.003	-0.009	30.165	0.001	0.001	0.000	0.000	0.000	0.000
249	A	281	GLN	0	0.016	0.040	32.008	0.001	0.001	0.000	0.000	0.000	0.000
250	A	282	VAL	0	-0.028	-0.008	25.538	0.004	0.004	0.000	0.000	0.000	0.000
251	A	283	HIS	0	-0.007	-0.011	27.504	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	284	ASP	-1	-0.728	-0.832	24.927	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	285	GLU	-1	-0.947	-0.972	28.190	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	286	ILE	0	-0.001	-0.006	27.960	0.005	0.005	0.000	0.000	0.000	0.000
255	A	287	GLY	0	0.034	0.022	30.689	0.001	0.001	0.000	0.000	0.000	0.000
256	A	288	TRP	0	0.020	-0.024	31.636	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	289	SER	0	-0.070	-0.036	33.770	0.002	0.002	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.861	-0.926	34.930	0.007	0.007	0.000	0.000	0.000	0.000
259	A	291	GLY	0	-0.019	0.007	35.903	0.001	0.001	0.000	0.000	0.000	0.000
260	A	292	LYS	1	0.854	0.913	30.828	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	293	GLY	0	0.058	0.055	30.462	0.001	0.001	0.000	0.000	0.000	0.000
262	A	294	TYR	0	-0.009	-0.016	28.072	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	295	PHE	0	-0.078	-0.032	27.459	0.006	0.006	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.815	0.885	24.250	0.042	0.042	0.000	0.000	0.000	0.000
265	A	297	HIS	0	0.032	0.003	28.593	0.005	0.005	0.000	0.000	0.000	0.000
266	A	298	SER	0	-0.035	-0.027	28.463	0.004	0.004	0.000	0.000	0.000	0.000
267	A	299	ASN	0	-0.048	-0.057	22.117	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	300	ASN	0	-0.015	-0.022	24.090	0.011	0.011	0.000	0.000	0.000	0.000
269	A	301	LEU	0	0.000	0.008	20.770	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	302	GLY	0	0.025	0.010	19.400	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	303	GLY	0	0.014	0.006	18.355	0.008	0.008	0.000	0.000	0.000	0.000
272	A	304	THR	0	-0.074	-0.030	14.725	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	305	GLU	-1	-0.699	-0.832	17.652	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	306	GLY	0	-0.015	-0.009	17.932	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	307	GLY	0	-0.024	-0.018	13.591	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	308	ILE	0	-0.018	0.015	13.314	-0.035	-0.035	0.000	0.000	0.000	0.000
277	A	309	THR	0	-0.008	-0.006	14.704	0.005	0.005	0.000	0.000	0.000	0.000
278	A	310	ASN	0	0.021	-0.019	17.077	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	311	GLY	0	-0.072	0.002	20.497	0.001	0.001	0.000	0.000	0.000	0.000
280	A	312	MET	0	-0.040	-0.010	22.386	0.013	0.013	0.000	0.000	0.000	0.000
281	A	313	PRO	0	-0.014	-0.006	21.133	0.003	0.003	0.000	0.000	0.000	0.000
282	A	314	ILE	0	0.003	0.023	15.038	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.013	-0.009	18.436	0.026	0.026	0.000	0.000	0.000	0.000
284	A	316	VAL	0	-0.006	-0.006	14.053	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	317	ARG	1	0.848	0.926	17.254	0.009	0.009	0.000	0.000	0.000	0.000
286	A	318	VAL	0	0.010	-0.002	15.788	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	319	ALA	0	0.040	0.024	18.120	0.001	0.001	0.000	0.000	0.000	0.000
288	A	320	MET	0	-0.043	-0.015	18.935	0.016	0.016	0.000	0.000	0.000	0.000
289	A	321	LYS	1	0.926	0.965	19.811	-0.090	-0.090	0.000	0.000	0.000	0.000
290	A	322	PRO	0	0.051	0.008	22.752	0.016	0.016	0.000	0.000	0.000	0.000
291	A	323	ILE	0	0.013	-0.003	22.251	0.002	0.002	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.078	-0.049	24.330	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	325	THR	0	0.083	0.070	26.938	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	350	ILE	0	-0.020	-0.013	28.358	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	351	VAL	0	0.011	0.009	27.578	0.006	0.006	0.000	0.000	0.000	0.000
296	A	352	ALA	0	0.066	0.017	23.409	0.007	0.007	0.000	0.000	0.000	0.000
297	A	353	VAL	0	0.015	0.010	23.019	0.020	0.020	0.000	0.000	0.000	0.000
298	A	354	PRO	0	0.050	0.042	22.961	0.015	0.015	0.000	0.000	0.000	0.000
299	A	355	ALA	0	0.037	0.049	22.324	0.016	0.016	0.000	0.000	0.000	0.000
300	A	356	ALA	0	-0.037	-0.015	19.135	0.033	0.033	0.000	0.000	0.000	0.000
301	A	357	SER	0	-0.012	-0.030	18.359	0.036	0.036	0.000	0.000	0.000	0.000
302	A	358	VAL	0	0.032	0.022	19.257	0.020	0.020	0.000	0.000	0.000	0.000
303	A	359	VAL	0	-0.042	-0.031	14.516	0.046	0.046	0.000	0.000	0.000	0.000
304	A	360	GLY	0	0.013	-0.007	14.798	0.084	0.084	0.000	0.000	0.000	0.000
305	A	361	GLU	-1	-0.735	-0.793	14.723	0.269	0.269	0.000	0.000	0.000	0.000
306	A	362	ALA	0	-0.035	-0.007	14.635	0.017	0.017	0.000	0.000	0.000	0.000
307	A	363	MET	0	-0.019	0.001	8.381	0.066	0.066	0.000	0.000	0.000	0.000
308	A	364	LEU	0	0.023	0.015	10.530	0.090	0.090	0.000	0.000	0.000	0.000
309	A	365	ALA	0	0.044	-0.006	12.511	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	366	ILE	0	-0.013	-0.007	7.961	0.008	0.008	0.000	0.000	0.000	0.000
311	A	367	VAL	0	-0.033	-0.012	6.921	0.024	0.024	0.000	0.000	0.000	0.000
312	A	368	LEU	0	-0.002	-0.008	9.027	-0.146	-0.146	0.000	0.000	0.000	0.000
313	A	369	ALA	0	0.025	0.021	12.290	-0.057	-0.057	0.000	0.000	0.000	0.000
314	A	370	ASP	-1	-0.741	-0.854	6.979	0.680	0.680	0.000	0.000	0.000	0.000
315	A	371	ALA	0	-0.003	-0.012	10.058	-0.072	-0.072	0.000	0.000	0.000	0.000
316	A	372	LEU	0	-0.035	-0.006	11.260	-0.048	-0.048	0.000	0.000	0.000	0.000
317	A	373	LEU	0	0.013	-0.002	12.616	-0.036	-0.036	0.000	0.000	0.000	0.000
318	A	374	GLU	-1	-0.815	-0.882	10.213	-0.174	-0.174	0.000	0.000	0.000	0.000
319	A	375	LYS	1	0.864	0.956	12.645	-0.054	-0.054	0.000	0.000	0.000	0.000
320	A	376	LEU	0	-0.024	-0.023	16.040	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	377	GLY	0	0.008	0.021	15.930	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	378	GLY	0	-0.033	-0.036	16.935	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	379	ASP	-1	-0.879	-0.932	17.867	0.317	0.317	0.000	0.000	0.000	0.000
324	A	380	PHE	0	-0.038	-0.016	20.009	0.010	0.010	0.000	0.000	0.000	0.000
325	A	381	MET	0	0.018	0.009	21.264	0.002	0.002	0.000	0.000	0.000	0.000
326	A	382	GLU	-1	-0.876	-0.947	23.405	0.158	0.158	0.000	0.000	0.000	0.000
327	A	383	GLU	-1	-0.864	-0.930	22.229	0.159	0.159	0.000	0.000	0.000	0.000
328	A	384	VAL	0	-0.008	-0.009	19.221	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	385	LYS	1	0.934	0.962	22.081	-0.175	-0.175	0.000	0.000	0.000	0.000
330	A	386	LYS	1	0.958	1.003	24.647	-0.087	-0.087	0.000	0.000	0.000	0.000
331	A	387	ARG	1	0.872	0.926	19.893	-0.162	-0.162	0.000	0.000	0.000	0.000
332	A	388	PHE	0	-0.007	0.003	20.728	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	389	GLU	-1	-0.920	-0.968	23.473	0.083	0.083	0.000	0.000	0.000	0.000
334	A	390	ASP	-1	-0.880	-0.934	26.729	0.054	0.054	0.000	0.000	0.000	0.000
335	A	391	TYR	0	-0.073	-0.097	20.761	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	392	VAL	0	-0.004	-0.015	24.296	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	393	ASN	0	-0.011	-0.006	26.126	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	394	HIS	0	-0.024	0.000	25.201	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	395	VAL	0	-0.038	-0.019	23.939	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	396	LYS	1	0.899	0.941	26.926	-0.048	-0.048	0.000	0.000	0.000	0.000
341	A	397	SER	0	-0.044	-0.014	30.099	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	398	PHE	0	-0.029	0.004	27.988	-0.008	-0.008	0.000	0.000	0.000	0.000

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