FMO DATABASE

FMODB ID: KQY33

Calculation Name: 1R3D-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1R3D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KQM4

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3579178.225261
FMO2-HF: Nuclear repulsion	3477703.820354
FMO2-HF: Total energy	-101474.404907
FMO2-MP2: Total energy	-101772.68766

3D Structure Molmil

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-103.444	-98.671	2.703	-3.57	-3.904	-0.046

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.894

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	2	LEU	0	0.046	0.043	3.708	0.288	1.699	-0.009	-0.553	-0.848	-0.001
59	A	58	GLU	-1	-0.795	-0.892	2.067	-71.890	-69.186	2.444	-2.701	-2.447	-0.042
71	A	70	MET	0	-0.052	-0.024	3.404	-8.540	-7.882	0.268	-0.316	-0.609	-0.003
4	A	3	SER	0	0.039	0.012	5.588	0.911	0.911	0.000	0.000	0.000	0.000
5	A	4	ASN	0	-0.094	-0.054	7.717	3.866	3.866	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.015	0.007	10.798	0.929	0.929	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.014	0.007	14.280	0.333	0.333	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.008	-0.019	16.344	1.300	1.300	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.021	-0.018	20.145	0.009	0.009	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.016	0.013	22.139	0.489	0.489	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.971	0.986	19.877	14.118	14.118	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.041	0.019	17.436	0.769	0.769	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.023	-0.020	20.642	0.054	0.054	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.057	0.023	23.084	0.067	0.067	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.935	0.968	25.598	11.179	11.179	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.051	-0.013	24.070	0.393	0.393	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.062	0.033	23.313	-0.716	-0.716	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.014	0.010	15.824	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.007	-0.002	20.400	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.012	0.006	14.590	-0.505	-0.505	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.026	-0.012	16.678	0.939	0.939	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.044	0.025	13.731	-0.935	-0.935	0.000	0.000	0.000	0.000
23	A	22	HIS	0	0.016	0.019	13.737	0.216	0.216	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.040	0.012	16.668	-0.404	-0.404	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.010	-0.007	17.087	-0.467	-0.467	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.041	-0.017	17.725	0.716	0.716	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.012	0.000	17.784	0.414	0.414	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.033	0.001	14.705	-0.627	-0.627	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.036	0.012	14.169	0.799	0.799	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.025	0.001	15.478	0.714	0.714	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.825	-0.888	18.560	-13.567	-13.567	0.000	0.000	0.000	0.000
32	A	31	TRP	0	0.003	-0.008	17.742	1.160	1.160	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.027	0.027	21.483	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.001	-0.004	23.235	0.408	0.408	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.018	0.011	24.357	0.392	0.392	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.001	0.005	20.142	0.350	0.350	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.029	-0.027	24.815	0.251	0.251	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.049	-0.026	27.989	0.455	0.455	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.023	-0.010	24.504	0.215	0.215	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.000	0.008	27.373	0.086	0.086	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.868	0.949	28.300	10.091	10.091	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.004	0.012	28.873	0.483	0.483	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.001	0.004	28.362	-0.222	-0.222	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.047	-0.024	24.366	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.031	0.026	20.042	0.102	0.102	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.016	0.001	20.003	0.152	0.152	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.005	0.002	12.310	-0.179	-0.179	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.034	0.016	14.923	0.397	0.397	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.008	-0.011	10.178	-1.250	-1.250	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.755	-0.880	9.504	-20.078	-20.078	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.031	-0.028	9.231	-2.518	-2.518	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.043	0.010	7.113	0.481	0.481	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.051	-0.016	8.868	2.357	2.357	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.032	-0.019	10.786	3.035	3.035	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.070	0.034	11.023	-1.387	-1.387	0.000	0.000	0.000	0.000
56	A	55	THR	0	-0.060	-0.031	11.910	0.979	0.979	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.052	-0.019	7.931	0.712	0.712	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.014	0.021	8.382	-2.255	-2.255	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.760	0.840	6.021	28.131	28.131	0.000	0.000	0.000	0.000
61	A	60	HIS	0	0.079	0.030	7.360	-4.463	-4.463	0.000	0.000	0.000	0.000
62	A	61	CYS	0	-0.078	-0.050	9.900	2.358	2.358	0.000	0.000	0.000	0.000
63	A	62	ASP	0	-0.074	-0.065	12.633	1.306	1.306	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.062	0.056	11.470	2.411	2.411	0.000	0.000	0.000	0.000
65	A	64	PHE	0	-0.004	-0.020	13.195	-1.093	-1.093	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.024	0.017	13.207	0.055	0.055	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.776	-0.855	7.824	-29.824	-29.824	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.031	-0.013	8.019	-3.531	-3.531	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.050	-0.010	9.391	-0.782	-0.782	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.868	-0.944	8.406	-29.364	-29.364	0.000	0.000	0.000	0.000
72	A	71	ILE	0	0.001	0.012	6.375	-1.418	-1.418	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.790	-0.856	9.593	-27.915	-27.915	0.000	0.000	0.000	0.000
74	A	73	GLN	0	0.025	0.003	5.164	1.746	1.746	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.033	-0.026	6.795	-2.763	-2.763	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.001	0.001	8.605	2.627	2.627	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.007	-0.006	10.256	2.017	2.017	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.030	-0.014	7.915	1.504	1.504	0.000	0.000	0.000	0.000
79	A	78	HIS	0	-0.064	-0.035	10.037	2.349	2.349	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.050	-0.028	13.471	2.076	2.076	0.000	0.000	0.000	0.000
81	A	80	THR	0	0.028	0.019	15.162	-0.779	-0.779	0.000	0.000	0.000	0.000
82	A	81	SER	0	0.027	-0.002	17.884	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.935	-0.969	19.779	-12.616	-12.616	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.067	-0.020	19.205	0.628	0.628	0.000	0.000	0.000	0.000
85	A	84	PRO	0	-0.009	0.016	21.066	-0.449	-0.449	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.008	-0.007	17.794	-0.182	-0.182	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.016	0.005	21.074	0.608	0.608	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.006	0.001	16.454	-0.698	-0.698	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.005	-0.001	19.304	0.880	0.880	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.020	0.012	18.765	-0.973	-0.973	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.005	0.000	19.678	0.947	0.947	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.026	-0.023	20.014	-0.564	-0.564	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.030	0.001	15.774	0.154	0.154	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.104	0.046	16.326	-0.562	-0.562	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.001	0.001	17.350	-0.252	-0.252	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.795	0.878	19.688	14.527	14.527	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.002	0.004	13.174	0.014	0.014	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.016	0.014	16.360	-0.444	-0.444	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.015	-0.002	17.783	0.401	0.401	0.000	0.000	0.000	0.000
100	A	99	HIS	0	0.043	0.017	16.514	0.974	0.974	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.010	-0.012	16.398	-0.114	-0.114	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.053	-0.031	17.119	0.147	0.147	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.007	-0.003	20.520	0.375	0.375	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.032	-0.019	15.935	0.429	0.429	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.016	0.023	19.970	-0.099	-0.099	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.009	-0.007	14.579	-0.321	-0.321	0.000	0.000	0.000	0.000
107	A	106	PHE	0	-0.015	-0.020	13.403	-1.075	-1.075	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.017	-0.007	16.633	0.168	0.168	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.798	0.873	9.482	28.029	28.029	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.012	0.005	14.076	0.067	0.067	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.016	-0.003	17.853	1.052	1.052	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.012	-0.013	18.263	0.151	0.151	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.860	0.935	22.045	12.196	12.196	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.050	0.009	23.845	0.667	0.667	0.000	0.000	0.000	0.000
115	A	114	ALA	0	-0.017	0.001	22.391	-0.800	-0.800	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.011	-0.006	22.878	0.705	0.705	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.028	-0.005	21.951	-0.642	-0.642	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.753	-0.860	23.721	-11.787	-11.787	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.058	0.032	24.670	-0.345	-0.345	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.005	0.001	23.501	-0.184	-0.184	0.000	0.000	0.000	0.000
121	A	120	HIS	0	0.020	0.026	24.232	0.016	0.016	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.090	0.031	24.614	-0.577	-0.577	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.017	0.009	26.075	-0.323	-0.323	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.014	-0.009	26.887	0.293	0.293	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.033	-0.026	29.593	-0.308	-0.308	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.821	-0.898	32.373	-9.150	-9.150	0.000	0.000	0.000	0.000
127	A	126	ASN	0	0.000	-0.019	32.330	-0.502	-0.502	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.889	-0.943	33.347	-8.599	-8.599	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.904	-0.960	32.383	-9.379	-9.379	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.857	0.952	27.310	10.784	10.784	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.012	0.002	29.538	-0.310	-0.310	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.017	0.008	31.584	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.840	0.900	25.147	11.317	11.317	0.000	0.000	0.000	0.000
134	A	133	TRP	0	0.010	0.008	22.539	-0.461	-0.461	0.000	0.000	0.000	0.000
135	A	134	GLN	0	0.028	0.015	27.446	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	135	HIS	0	-0.006	-0.005	27.051	0.146	0.146	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.763	-0.848	23.695	-12.310	-12.310	0.000	0.000	0.000	0.000
138	A	137	GLN	0	0.016	-0.006	24.478	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	138	GLN	0	0.002	0.007	26.092	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	139	TRP	0	-0.001	-0.009	24.848	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.002	0.004	21.841	-0.178	-0.178	0.000	0.000	0.000	0.000
142	A	141	GLN	0	-0.007	0.002	23.169	-0.136	-0.136	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.800	0.872	25.765	9.675	9.675	0.000	0.000	0.000	0.000
144	A	143	PHE	0	0.002	-0.015	21.406	0.032	0.032	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.058	-0.038	21.856	-0.608	-0.608	0.000	0.000	0.000	0.000
146	A	145	GLN	0	-0.065	-0.028	22.854	-0.174	-0.174	0.000	0.000	0.000	0.000
147	A	146	GLN	0	0.006	0.019	26.241	0.353	0.353	0.000	0.000	0.000	0.000
148	A	147	PRO	0	0.019	0.012	26.189	-0.377	-0.377	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.023	0.023	21.210	0.154	0.154	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.844	-0.939	25.444	-10.247	-10.247	0.000	0.000	0.000	0.000
151	A	150	HIS	0	0.028	0.006	28.130	0.171	0.171	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.054	-0.013	25.606	0.195	0.195	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.041	-0.022	23.062	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.010	0.006	27.085	0.133	0.133	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.791	-0.874	30.766	-8.975	-8.975	0.000	0.000	0.000	0.000
156	A	155	TRP	0	-0.022	-0.005	23.485	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	156	TYR	0	0.006	-0.012	23.368	-0.159	-0.159	0.000	0.000	0.000	0.000
158	A	157	GLN	0	0.026	0.019	29.753	0.213	0.213	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.084	-0.031	26.824	0.259	0.259	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.042	0.012	32.010	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	160	VAL	0	-0.020	0.000	28.338	0.133	0.133	0.000	0.000	0.000	0.000
162	A	161	PHE	0	-0.019	-0.012	25.748	-0.198	-0.198	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.028	-0.017	31.831	0.178	0.178	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.046	-0.047	33.307	0.178	0.178	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.046	0.003	29.911	0.107	0.107	0.000	0.000	0.000	0.000
166	A	165	ASN	0	0.080	0.040	34.619	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	166	HIS	0	0.013	-0.017	35.138	-0.316	-0.316	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.817	-0.904	34.807	-8.155	-8.155	0.000	0.000	0.000	0.000
169	A	168	GLN	0	0.019	0.018	31.887	-0.117	-0.117	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.835	0.915	30.505	8.470	8.470	0.000	0.000	0.000	0.000
171	A	170	GLN	0	0.031	0.008	30.108	-0.397	-0.397	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.044	-0.027	28.296	-0.225	-0.225	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.045	-0.018	25.209	-0.415	-0.415	0.000	0.000	0.000	0.000
174	A	173	ILE	0	0.004	0.001	25.506	-0.496	-0.496	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.015	0.010	26.252	-0.267	-0.267	0.000	0.000	0.000	0.000
176	A	175	GLN	0	-0.015	-0.005	23.113	-0.601	-0.601	0.000	0.000	0.000	0.000
177	A	176	ARG	1	0.782	0.879	20.841	12.836	12.836	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.012	-0.019	21.457	-0.479	-0.479	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.015	0.012	19.343	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	179	ASN	0	-0.073	-0.040	17.018	-1.480	-1.480	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.035	0.021	14.234	0.624	0.624	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.059	0.026	16.874	-0.570	-0.570	0.000	0.000	0.000	0.000
183	A	182	SER	0	0.066	0.021	17.656	-0.337	-0.337	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.023	-0.012	12.977	-0.932	-0.932	0.000	0.000	0.000	0.000
185	A	184	VAL	0	0.027	0.027	14.681	-0.718	-0.718	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.002	0.004	16.950	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	186	HIS	0	0.012	-0.004	14.846	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	187	MET	0	-0.010	0.007	11.320	-0.313	-0.313	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.067	-0.006	15.412	0.171	0.171	0.000	0.000	0.000	0.000
190	A	189	LEU	0	0.016	0.004	19.173	0.411	0.411	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.003	0.022	14.916	0.248	0.248	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.010	-0.011	15.302	-0.361	-0.361	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.004	-0.012	17.965	0.682	0.682	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.025	-0.021	21.745	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	194	ALA	0	-0.023	-0.006	24.134	0.244	0.244	0.000	0.000	0.000	0.000
196	A	195	LYS	0	-0.018	-0.007	19.994	0.355	0.355	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.046	0.004	21.540	-0.663	-0.663	0.000	0.000	0.000	0.000
198	A	197	PRO	0	0.011	0.000	22.213	0.620	0.620	0.000	0.000	0.000	0.000
199	A	198	TYR	0	0.012	-0.009	25.295	-0.188	-0.188	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.019	-0.002	21.929	0.099	0.099	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.015	0.008	26.032	-0.085	-0.085	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.025	0.008	29.043	0.033	0.033	0.000	0.000	0.000	0.000
203	A	202	ALA	0	0.003	0.010	26.110	0.096	0.096	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.038	-0.032	23.511	-0.115	-0.115	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.026	-0.023	27.319	0.068	0.068	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.007	0.016	29.733	0.283	0.283	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.054	-0.015	24.215	-0.105	-0.105	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.946	0.960	28.495	10.371	10.371	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.013	0.016	23.263	0.124	0.124	0.000	0.000	0.000	0.000
210	A	209	PRO	0	0.021	0.014	27.554	0.173	0.173	0.000	0.000	0.000	0.000
211	A	210	ILE	0	0.031	0.014	25.331	-0.485	-0.485	0.000	0.000	0.000	0.000
212	A	211	HIS	1	0.824	0.887	27.175	10.602	10.602	0.000	0.000	0.000	0.000
213	A	212	TYR	0	0.032	-0.014	27.076	-0.329	-0.329	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.033	-0.026	27.767	0.359	0.359	0.000	0.000	0.000	0.000
215	A	214	CYS	0	-0.039	-0.003	28.919	-0.177	-0.177	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.072	0.036	31.488	0.141	0.141	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.864	-0.949	33.611	-7.815	-7.815	0.000	0.000	0.000	0.000
218	A	217	GLN	0	0.012	0.003	36.144	0.074	0.074	0.000	0.000	0.000	0.000
219	A	218	ASP	-1	-0.773	-0.876	30.885	-9.883	-9.883	0.000	0.000	0.000	0.000
220	A	219	SER	0	0.029	0.007	34.448	-0.173	-0.173	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.965	0.997	31.435	9.644	9.644	0.000	0.000	0.000	0.000
222	A	221	PHE	0	-0.027	-0.048	27.401	-0.193	-0.193	0.000	0.000	0.000	0.000
223	A	222	GLN	0	-0.055	-0.030	32.054	-0.157	-0.157	0.000	0.000	0.000	0.000
224	A	223	GLN	0	0.073	0.043	35.018	-0.164	-0.164	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.023	0.002	30.009	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.000	-0.003	32.182	-0.120	-0.120	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.923	-0.932	33.096	-7.870	-7.870	0.000	0.000	0.000	0.000
228	A	227	SER	0	-0.060	-0.055	35.855	0.054	0.054	0.000	0.000	0.000	0.000
229	A	228	SER	0	-0.036	-0.024	31.759	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.021	0.005	33.768	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.014	0.000	28.881	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	231	SER	0	-0.007	0.011	31.759	0.213	0.213	0.000	0.000	0.000	0.000
233	A	232	TYR	0	0.026	0.006	31.758	-0.414	-0.414	0.000	0.000	0.000	0.000
234	A	233	SER	0	-0.019	-0.003	32.208	0.173	0.173	0.000	0.000	0.000	0.000
235	A	234	GLN	0	0.073	0.040	33.112	-0.288	-0.288	0.000	0.000	0.000	0.000
236	A	235	VAL	0	-0.064	-0.035	32.657	0.186	0.186	0.000	0.000	0.000	0.000
237	A	236	ALA	0	0.029	0.013	35.517	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	237	GLN	0	-0.071	-0.045	36.860	-0.149	-0.149	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.042	0.028	32.326	-0.184	-0.184	0.000	0.000	0.000	0.000
240	A	239	GLY	0	-0.001	0.002	32.567	0.251	0.251	0.000	0.000	0.000	0.000
241	A	240	HIS	1	0.775	0.867	25.225	11.124	11.124	0.000	0.000	0.000	0.000
242	A	241	ASN	0	-0.020	0.003	26.295	-0.222	-0.222	0.000	0.000	0.000	0.000
243	A	242	VAL	0	0.103	0.055	27.432	0.097	0.097	0.000	0.000	0.000	0.000
244	A	243	HIS	1	0.796	0.876	23.146	12.962	12.962	0.000	0.000	0.000	0.000
245	A	244	HIS	0	-0.052	-0.040	22.986	0.051	0.051	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.801	-0.867	27.536	-9.395	-9.395	0.000	0.000	0.000	0.000
247	A	246	GLN	0	-0.011	-0.005	30.765	0.270	0.270	0.000	0.000	0.000	0.000
248	A	247	PRO	0	0.000	0.002	28.271	-0.102	-0.102	0.000	0.000	0.000	0.000
249	A	248	GLN	0	0.021	0.007	29.682	-0.213	-0.213	0.000	0.000	0.000	0.000
250	A	249	ALA	0	0.004	0.002	32.384	0.040	0.040	0.000	0.000	0.000	0.000
251	A	250	PHE	0	0.032	0.006	24.587	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.022	0.002	28.197	-0.225	-0.225	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.965	0.989	29.191	8.465	8.465	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.015	-0.003	29.041	0.092	0.092	0.000	0.000	0.000	0.000
255	A	254	VAL	0	0.001	-0.006	24.828	-0.106	-0.106	0.000	0.000	0.000	0.000
256	A	255	GLN	0	-0.046	-0.025	27.873	0.163	0.163	0.000	0.000	0.000	0.000
257	A	256	ALA	0	-0.026	-0.010	30.372	0.108	0.108	0.000	0.000	0.000	0.000
258	A	257	MET	0	-0.029	0.018	26.596	-0.095	-0.095	0.000	0.000	0.000	0.000
259	A	258	ILE	0	0.006	0.002	26.179	-0.080	-0.080	0.000	0.000	0.000	0.000
260	A	259	HIS	0	0.042	0.003	28.963	-0.109	-0.109	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.072	-0.026	30.549	0.222	0.222	0.000	0.000	0.000	0.000
262	A	261	ILE	0	-0.088	-0.055	26.201	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	262	ILE	0	-0.118	-0.065	28.506	-0.297	-0.297	0.000	0.000	0.000	0.000
264	A	263	ASP	-2	-1.818	-1.888	31.487	-18.764	-18.764	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)