FMO DATABASE

FMODB ID: 3NYQL

Calculation Name: 3A2J-A-Xray258

Preferred Name: Vitamin D receptor

Target Type: SINGLE PROTEIN

Ligand Name: (1s,3r,5z,7e,20s,23s)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one

ligand 3-letter code: TEJ

PDB ID: 3A2J

Chain ID: A

ChEMBL ID: CHEMBL1977

UniProt ID: P11473

Base Structure: X-ray

Registration Date: 2021-06-28

Reference: https://doi.org/10.1016/j.bpc.2020.106540

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	AMBER18:AMBER14SB
Restraint	OptHSolv
Protonation	PROPKA
Complement	Insert 2 amino acids from other VDR structure(1DB1).
Water	Shell water (8 angstrom) from ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandResidueName	MOL
LigandFragmentNumber	258
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3685828.710123
FMO2-HF: Nuclear repulsion	3579482.053033
FMO2-HF: Total energy	-106346.65709
FMO2-MP2: Total energy	-106651.672529

3D Structure

Snapshot

Ligand structure

MOL

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.
-122.625	-80.219	83.506	-33.211	-92.700	0.015

Interactive mode: IFIE and PIEDA for fragment #258(:258:MOL )

Summations of interaction energy for fragment #258(:258:MOL )

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.
-122.625	-80.219	83.506	-33.211	-92.7	-0.015

Interaction energy analysis for fragmet #258(:258:MOL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.003

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.	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].
1	1	ACE	0	-0.379	-0.410	40.467	-0.129	-0.129	0.000	0.000	0.000	0.000
2	2	ASP	-1	-0.798	-0.940	37.708	0.268	0.268	0.000	0.000	0.000	0.000
3	3	SER	0	0.186	0.353	33.587	0.009	0.009	0.000	0.000	0.000	0.000
4	4	LEU	0	0.058	0.023	35.166	-0.004	-0.004	0.000	0.000	0.000	0.000
5	5	ARG	1	0.918	0.957	30.136	-0.162	-0.162	0.000	0.000	0.000	0.000
6	6	PRO	0	-0.010	0.016	31.380	-0.011	-0.011	0.000	0.000	0.000	0.000
7	7	LYS	1	1.000	0.987	30.829	-0.158	-0.158	0.000	0.000	0.000	0.000
8	8	LEU	0	-0.002	0.001	24.650	0.005	0.005	0.000	0.000	0.000	0.000
9	9	SER	0	0.046	0.027	28.814	-0.015	-0.015	0.000	0.000	0.000	0.000
10	10	GLU	-1	-0.852	-0.940	28.523	0.231	0.231	0.000	0.000	0.000	0.000
11	11	GLU	-1	-0.880	-0.916	27.030	0.415	0.415	0.000	0.000	0.000	0.000
12	12	GLN	0	-0.002	-0.021	25.215	0.004	0.004	0.000	0.000	0.000	0.000
13	13	GLN	0	-0.039	-0.029	23.792	0.020	0.020	0.000	0.000	0.000	0.000
14	14	ARG	1	0.986	0.997	23.435	-0.355	-0.355	0.000	0.000	0.000	0.000
15	15	ILE	0	0.012	0.017	20.462	0.019	0.019	0.000	0.000	0.000	0.000
16	16	ILE	0	0.008	0.003	18.828	0.048	0.048	0.000	0.000	0.000	0.000
17	17	ALA	0	-0.005	0.006	18.185	0.022	0.022	0.000	0.000	0.000	0.000
18	18	ILE	0	-0.003	-0.005	18.341	-0.017	-0.017	0.000	0.000	0.000	0.000
19	19	LEU	0	0.026	0.013	15.142	0.033	0.033	0.000	0.000	0.000	0.000
20	20	LEU	0	-0.014	-0.017	13.789	0.080	0.080	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.919	-0.958	13.728	0.281	0.281	0.000	0.000	0.000	0.000
22	22	ALA	0	0.013	-0.013	13.695	-0.035	-0.035	0.000	0.000	0.000	0.000
23	23	HIS	0	-0.020	0.003	6.281	-0.210	-0.210	0.000	0.000	0.000	0.000
24	24	HIS	1	0.863	0.920	9.098	-0.235	-0.235	0.000	0.000	0.000	0.000
25	25	LYS	1	0.891	0.964	11.247	-0.465	-0.465	0.000	0.000	0.000	0.000
26	26	THR	0	-0.039	-0.019	8.359	-0.168	-0.168	0.000	0.000	0.000	0.000
27	27	TYR	0	0.014	0.004	1.935	-10.672	-9.807	6.914	-3.137	-4.642	-0.037
28	28	ASP	-1	-0.710	-0.806	5.766	-1.562	-1.562	0.000	0.000	0.000	0.000
29	29	PRO	0	-0.023	-0.004	5.537	-1.095	-1.095	0.000	0.000	0.000	0.000
30	30	THR	0	-0.084	-0.067	7.063	0.121	0.121	0.000	0.000	0.000	0.000
31	31	TYR	0	-0.027	-0.023	2.370	-2.358	-0.707	1.162	-0.884	-1.929	-0.010
32	32	SER	0	-0.002	0.004	6.132	0.201	0.201	0.000	0.000	0.000	0.000
33	33	ASP	-1	-0.791	-0.879	7.951	-0.711	-0.711	0.000	0.000	0.000	0.000
34	34	PHE	0	-0.021	-0.029	2.379	-1.733	-0.476	1.188	-0.470	-1.974	-0.002
35	35	CYS	0	-0.063	-0.024	7.957	0.008	0.008	0.000	0.000	0.000	0.000
36	36	GLN	0	-0.062	-0.038	11.162	0.214	0.214	0.000	0.000	0.000	0.000
37	37	PHE	0	-0.042	-0.004	5.547	0.156	0.156	0.000	0.000	0.000	0.000
38	38	ARG	1	0.798	0.872	7.066	0.759	0.759	0.000	0.000	0.000	0.000
39	39	PRO	0	0.036	0.006	10.006	-0.344	-0.344	0.000	0.000	0.000	0.000
40	40	PRO	0	-0.001	0.013	8.786	-0.139	-0.139	0.000	0.000	0.000	0.000
41	41	VAL	0	0.003	0.008	9.992	0.309	0.309	0.000	0.000	0.000	0.000
42	42	ARG	1	0.783	0.868	7.250	2.464	2.464	0.000	0.000	0.000	0.000
43	43	VAL	0	0.027	0.014	12.598	0.190	0.190	0.000	0.000	0.000	0.000
44	44	ASN	0	-0.045	-0.034	15.037	-0.087	-0.087	0.000	0.000	0.000	0.000
45	45	ASP	-1	-0.876	-0.964	13.274	-1.545	-1.545	0.000	0.000	0.000	0.000
46	46	GLY	0	0.040	0.037	15.544	0.140	0.140	0.000	0.000	0.000	0.000
47	47	GLY	0	-0.061	-0.037	12.981	-0.115	-0.115	0.000	0.000	0.000	0.000
48	48	GLY	0	0.032	0.011	11.835	-0.330	-0.330	0.000	0.000	0.000	0.000
49	49	SER	0	0.004	0.016	13.184	0.248	0.248	0.000	0.000	0.000	0.000
50	50	VAL	0	0.056	0.033	12.709	-0.014	-0.014	0.000	0.000	0.000	0.000
51	51	THR	0	0.014	-0.001	13.718	-0.017	-0.017	0.000	0.000	0.000	0.000
52	52	LEU	0	-0.024	-0.006	15.090	0.050	0.050	0.000	0.000	0.000	0.000
53	53	GLU	-1	-0.873	-0.949	10.163	-1.853	-1.853	0.000	0.000	0.000	0.000
54	54	LEU	0	-0.003	-0.018	10.545	-0.140	-0.140	0.000	0.000	0.000	0.000
55	55	SER	0	-0.053	-0.001	12.076	0.093	0.093	0.000	0.000	0.000	0.000
56	56	GLN	0	-0.011	-0.015	12.732	-0.051	-0.051	0.000	0.000	0.000	0.000
57	57	LEU	0	-0.039	-0.008	7.017	0.013	0.013	0.000	0.000	0.000	0.000
58	58	SER	0	0.011	0.001	7.987	-0.196	-0.196	0.000	0.000	0.000	0.000
59	59	MET	0	-0.011	0.011	6.088	0.368	0.368	0.000	0.000	0.000	0.000
60	60	LEU	0	-0.016	0.005	2.301	-1.825	-1.876	1.787	-0.319	-1.417	-0.002
61	61	PRO	0	-0.005	-0.007	3.677	-1.266	-0.828	0.009	-0.189	-0.259	-0.001
62	62	HIS	0	0.021	0.022	6.072	0.040	0.040	0.000	0.000	0.000	0.000
63	63	LEU	0	0.017	-0.001	2.292	-3.040	-0.346	2.203	-0.782	-4.115	-0.002
64	64	ALA	0	-0.004	0.006	2.496	-0.675	1.011	1.670	-1.140	-2.215	-0.004
65	65	ASP	-1	-0.774	-0.867	3.114	2.483	1.742	0.129	1.012	-0.400	0.000
66	66	LEU	0	-0.012	0.015	2.284	-3.780	-0.281	2.677	-1.145	-5.031	0.008
67	67	VAL	0	-0.006	-0.005	2.448	-4.588	-1.746	3.530	-1.439	-4.933	0.004
68	68	SER	0	0.060	0.031	4.666	0.497	0.742	-0.001	-0.010	-0.234	0.000
69	69	TYR	0	-0.076	-0.046	4.306	-0.057	0.195	-0.001	-0.012	-0.240	0.000
70	70	SER	0	-0.017	-0.019	1.890	-9.166	-10.622	8.373	-3.104	-3.813	-0.027
71	71	ILE	0	0.003	0.008	3.906	1.032	1.444	0.000	-0.144	-0.268	0.000
72	72	GLN	0	-0.039	-0.017	7.183	-0.175	-0.175	0.000	0.000	0.000	0.000
73	73	LYS	1	0.901	0.969	5.658	-0.342	-0.342	0.000	0.000	0.000	0.000
74	74	VAL	0	0.012	0.013	5.616	-0.134	-0.134	0.000	0.000	0.000	0.000
75	75	ILE	0	0.031	0.012	8.199	-0.403	-0.403	0.000	0.000	0.000	0.000
76	76	GLY	0	-0.041	-0.023	11.016	-0.216	-0.216	0.000	0.000	0.000	0.000
77	77	PHE	0	-0.005	-0.005	9.794	-0.154	-0.154	0.000	0.000	0.000	0.000
78	78	ALA	0	0.063	0.017	11.662	-0.178	-0.178	0.000	0.000	0.000	0.000
79	79	LYS	1	0.895	0.950	13.760	-1.108	-1.108	0.000	0.000	0.000	0.000
80	80	MET	0	-0.070	-0.028	14.044	-0.179	-0.179	0.000	0.000	0.000	0.000
81	81	ILE	0	-0.003	0.027	13.817	-0.082	-0.082	0.000	0.000	0.000	0.000
82	82	PRO	0	-0.036	-0.032	17.482	-0.044	-0.044	0.000	0.000	0.000	0.000
83	83	GLY	0	0.067	0.024	21.259	0.010	0.010	0.000	0.000	0.000	0.000
84	84	PHE	0	0.009	0.022	16.746	-0.002	-0.002	0.000	0.000	0.000	0.000
85	85	ARG	1	0.898	0.924	20.107	-0.639	-0.639	0.000	0.000	0.000	0.000
86	86	ASP	-1	-0.913	-0.939	22.323	0.539	0.539	0.000	0.000	0.000	0.000
87	87	LEU	0	-0.027	0.009	20.839	-0.021	-0.021	0.000	0.000	0.000	0.000
88	88	THR	0	0.086	0.044	24.356	0.019	0.019	0.000	0.000	0.000	0.000
89	89	SER	0	0.011	-0.015	22.380	0.039	0.039	0.000	0.000	0.000	0.000
90	90	GLU	-1	-0.951	-0.980	21.754	0.876	0.876	0.000	0.000	0.000	0.000
91	91	ASP	-1	-0.694	-0.852	21.332	0.960	0.960	0.000	0.000	0.000	0.000
92	92	GLN	0	-0.125	-0.058	18.755	0.160	0.160	0.000	0.000	0.000	0.000
93	93	ILE	0	-0.003	-0.007	16.215	0.177	0.177	0.000	0.000	0.000	0.000
94	94	VAL	0	0.039	0.038	16.228	0.247	0.247	0.000	0.000	0.000	0.000
95	95	LEU	0	0.000	0.017	16.600	0.173	0.173	0.000	0.000	0.000	0.000
96	96	LEU	0	-0.030	-0.004	12.332	0.216	0.216	0.000	0.000	0.000	0.000
97	97	LYS	1	0.901	0.959	12.058	-1.499	-1.499	0.000	0.000	0.000	0.000
98	98	SER	0	-0.017	-0.001	11.444	0.365	0.365	0.000	0.000	0.000	0.000
99	99	SER	0	-0.031	-0.027	11.229	0.128	0.128	0.000	0.000	0.000	0.000
100	100	ALA	0	0.019	0.019	8.705	0.271	0.271	0.000	0.000	0.000	0.000
101	101	ILE	0	0.020	0.002	2.615	-1.158	0.271	0.346	-0.291	-1.484	-0.001
102	102	GLU	-1	-0.736	-0.844	4.721	1.636	1.805	-0.001	-0.005	-0.163	0.000
103	103	VAL	0	0.007	-0.009	6.891	-0.031	-0.031	0.000	0.000	0.000	0.000
104	104	ILE	0	-0.026	-0.007	2.169	-1.310	0.350	3.065	-0.878	-3.847	0.004
105	105	MET	0	0.004	0.010	2.312	-1.266	1.379	1.511	-0.861	-3.294	-0.001
106	106	LEU	0	0.004	0.009	3.813	-0.433	-0.241	0.002	0.043	-0.237	0.000
107	107	ARG	1	0.847	0.898	2.089	-19.084	-16.341	4.940	-2.640	-5.043	0.034
108	108	SER	0	-0.049	-0.006	2.191	-10.562	-6.670	8.911	-5.509	-7.294	0.018
109	109	ASN	0	-0.019	-0.031	2.883	0.957	-0.737	0.093	2.592	-0.991	0.002
110	110	GLU	-1	-0.861	-0.893	3.719	-1.450	-1.168	0.000	-0.056	-0.226	0.000
111	111	SER	0	0.005	-0.006	1.750	-12.121	-16.712	14.121	-4.966	-4.564	0.032
112	112	PHE	0	-0.019	-0.001	4.103	-1.791	-1.401	0.002	-0.050	-0.341	0.000
113	113	THR	0	0.013	0.011	6.728	-0.180	-0.180	0.000	0.000	0.000	0.000
114	114	MET	0	-0.050	-0.053	10.141	-0.124	-0.124	0.000	0.000	0.000	0.000
115	115	ASP	-1	-0.920	-0.943	12.705	-0.493	-0.493	0.000	0.000	0.000	0.000
116	116	ASP	-1	-0.814	-0.891	10.603	-1.152	-1.152	0.000	0.000	0.000	0.000
117	117	MET	0	-0.089	-0.024	9.759	-0.108	-0.108	0.000	0.000	0.000	0.000
118	118	SER	0	-0.038	-0.018	6.273	-0.408	-0.408	0.000	0.000	0.000	0.000
119	119	TRP	0	0.015	0.001	2.600	-11.001	-4.335	4.722	-2.277	-9.110	-0.017
120	120	THR	0	-0.020	-0.009	4.793	-1.102	-0.935	-0.001	-0.008	-0.158	0.000
121	121	CYS	0	-0.021	0.011	2.766	-0.565	-0.872	3.117	-0.789	-2.021	0.000
122	122	GLY	0	0.054	0.027	5.514	-0.066	-0.066	0.000	0.000	0.000	0.000
123	123	ASN	0	-0.091	-0.055	9.311	-0.030	-0.030	0.000	0.000	0.000	0.000
124	124	GLN	0	-0.034	-0.005	11.938	0.036	0.036	0.000	0.000	0.000	0.000
125	125	ASP	-1	-0.850	-0.930	11.152	-1.673	-1.673	0.000	0.000	0.000	0.000
126	126	TYR	0	0.032	0.005	6.556	-0.289	-0.289	0.000	0.000	0.000	0.000
127	127	LYS	1	0.817	0.923	6.162	1.222	1.222	0.000	0.000	0.000	0.000
128	128	TYR	0	0.022	-0.003	2.785	-2.681	-0.088	0.510	-0.633	-2.470	-0.004
129	129	ARG	1	0.951	0.965	4.731	1.659	1.855	-0.001	-0.007	-0.189	0.000
130	130	VAL	0	0.065	0.013	5.054	-0.899	-0.761	-0.001	-0.001	-0.135	0.000
131	131	SER	0	0.007	0.002	7.112	-0.348	-0.348	0.000	0.000	0.000	0.000
132	132	ASP	-1	-0.784	-0.880	4.773	-3.313	-3.215	-0.001	-0.005	-0.093	0.000
133	133	VAL	0	-0.010	-0.010	2.288	-2.246	-1.385	3.243	-0.596	-3.507	-0.002
134	134	THR	0	0.023	0.005	4.814	-0.715	-0.518	-0.001	-0.011	-0.186	0.000
135	135	LYS	1	0.941	0.985	7.641	2.378	2.378	0.000	0.000	0.000	0.000
136	136	ALA	0	-0.074	-0.030	3.199	-0.354	0.092	0.048	-0.134	-0.360	0.000
137	137	GLY	0	0.021	0.000	5.058	0.087	0.184	-0.001	-0.004	-0.092	0.000
138	138	PHE	0	-0.044	-0.007	2.445	-5.841	-1.602	3.081	-1.814	-5.507	-0.015
139	139	SER	0	0.067	0.015	6.117	0.041	0.041	0.000	0.000	0.000	0.000
140	140	LEU	0	0.035	-0.023	7.123	-0.230	-0.230	0.000	0.000	0.000	0.000
141	141	GLU	-1	-0.914	-0.945	9.276	-0.270	-0.270	0.000	0.000	0.000	0.000
142	142	LEU	0	-0.029	0.003	2.524	-0.560	0.040	0.521	-0.142	-0.979	0.000
143	143	ILE	0	-0.025	-0.020	3.988	-0.291	0.019	0.001	-0.023	-0.288	0.000
144	144	GLU	-1	-0.898	-0.949	5.631	-0.875	-0.875	0.000	0.000	0.000	0.000
145	145	PRO	0	-0.015	-0.012	8.108	0.151	0.151	0.000	0.000	0.000	0.000
146	146	LEU	0	0.015	0.017	2.332	-1.484	-0.207	2.144	-0.493	-2.927	-0.001
147	147	ILE	0	0.028	0.010	6.364	0.387	0.387	0.000	0.000	0.000	0.000
148	148	LYS	1	0.943	0.976	8.139	0.386	0.386	0.000	0.000	0.000	0.000
149	149	PHE	0	-0.015	-0.013	6.397	0.124	0.124	0.000	0.000	0.000	0.000
150	150	GLN	0	-0.014	0.006	4.139	0.442	0.678	0.000	-0.031	-0.206	0.000
151	151	VAL	0	0.033	0.012	8.164	0.168	0.168	0.000	0.000	0.000	0.000
152	152	GLY	0	-0.056	-0.032	11.771	0.047	0.047	0.000	0.000	0.000	0.000
153	153	LEU	0	0.002	-0.004	8.638	-0.024	-0.024	0.000	0.000	0.000	0.000
154	154	LYS	1	0.909	0.964	8.176	-0.542	-0.542	0.000	0.000	0.000	0.000
155	155	LYS	1	0.912	0.949	12.719	-0.041	-0.041	0.000	0.000	0.000	0.000
156	156	LEU	0	-0.077	-0.028	14.865	-0.048	-0.048	0.000	0.000	0.000	0.000
157	157	ASN	0	-0.081	-0.028	14.922	-0.027	-0.027	0.000	0.000	0.000	0.000
158	158	LEU	0	0.002	0.000	12.720	-0.054	-0.054	0.000	0.000	0.000	0.000
159	159	HIS	1	0.853	0.915	13.928	-0.321	-0.321	0.000	0.000	0.000	0.000
160	160	GLU	-1	-0.752	-0.881	10.783	0.229	0.229	0.000	0.000	0.000	0.000
161	161	GLU	-1	-0.846	-0.943	13.307	0.447	0.447	0.000	0.000	0.000	0.000
162	162	GLU	-1	-0.810	-0.914	16.041	0.486	0.486	0.000	0.000	0.000	0.000
163	163	HIS	0	-0.047	-0.023	7.000	-0.067	-0.067	0.000	0.000	0.000	0.000
164	164	VAL	0	0.008	-0.007	11.044	0.257	0.257	0.000	0.000	0.000	0.000
165	165	LEU	0	-0.030	-0.019	12.800	0.093	0.093	0.000	0.000	0.000	0.000
166	166	LEU	0	0.001	0.009	12.463	0.010	0.010	0.000	0.000	0.000	0.000
167	167	MET	0	0.019	0.034	8.274	0.425	0.425	0.000	0.000	0.000	0.000
168	168	ALA	0	0.010	0.007	11.763	0.086	0.086	0.000	0.000	0.000	0.000
169	169	ILE	0	-0.018	-0.016	14.613	-0.028	-0.028	0.000	0.000	0.000	0.000
170	170	CYS	0	-0.031	-0.002	11.975	0.065	0.065	0.000	0.000	0.000	0.000
171	171	ILE	0	-0.008	0.001	10.652	0.016	0.016	0.000	0.000	0.000	0.000
172	172	VAL	0	-0.031	-0.014	14.532	-0.045	-0.045	0.000	0.000	0.000	0.000
173	173	SER	0	-0.027	-0.015	16.932	-0.103	-0.103	0.000	0.000	0.000	0.000
174	174	PRO	0	0.053	0.022	19.265	0.053	0.053	0.000	0.000	0.000	0.000
175	175	ASP	-1	-0.873	-0.929	19.871	0.930	0.930	0.000	0.000	0.000	0.000
176	176	ARG	1	0.779	0.865	12.664	-1.663	-1.663	0.000	0.000	0.000	0.000
177	177	PRO	0	-0.003	-0.019	17.570	-0.077	-0.077	0.000	0.000	0.000	0.000
178	178	GLY	0	0.002	-0.005	19.587	0.101	0.101	0.000	0.000	0.000	0.000
179	179	VAL	0	-0.058	-0.008	21.019	0.003	0.003	0.000	0.000	0.000	0.000
180	180	GLN	0	0.007	0.008	23.596	-0.083	-0.083	0.000	0.000	0.000	0.000
181	181	ASP	-1	-0.878	-0.937	27.065	0.532	0.532	0.000	0.000	0.000	0.000
182	182	ALA	0	-0.003	-0.017	25.559	0.030	0.030	0.000	0.000	0.000	0.000
183	183	ALA	0	0.038	0.020	26.599	0.007	0.007	0.000	0.000	0.000	0.000
184	184	LEU	0	0.031	0.028	26.188	-0.009	-0.009	0.000	0.000	0.000	0.000
185	185	ILE	0	-0.020	-0.014	21.320	0.017	0.017	0.000	0.000	0.000	0.000
186	186	GLU	-1	-0.928	-0.964	23.349	0.603	0.603	0.000	0.000	0.000	0.000
187	187	ALA	0	0.041	0.041	25.503	-0.017	-0.017	0.000	0.000	0.000	0.000
188	188	ILE	0	-0.073	-0.032	21.166	-0.018	-0.018	0.000	0.000	0.000	0.000
189	189	GLN	0	0.003	-0.002	19.396	-0.063	-0.063	0.000	0.000	0.000	0.000
190	190	ASP	-1	-0.828	-0.907	22.153	0.558	0.558	0.000	0.000	0.000	0.000
191	191	ARG	1	0.810	0.917	23.681	-0.595	-0.595	0.000	0.000	0.000	0.000
192	192	LEU	0	0.005	0.006	18.141	-0.039	-0.039	0.000	0.000	0.000	0.000
193	193	SER	0	0.013	-0.002	21.415	-0.005	-0.005	0.000	0.000	0.000	0.000
194	194	ASN	0	0.020	0.010	22.604	-0.045	-0.045	0.000	0.000	0.000	0.000
195	195	THR	0	-0.031	-0.013	22.135	-0.057	-0.057	0.000	0.000	0.000	0.000
196	196	LEU	0	0.009	0.015	18.251	-0.049	-0.049	0.000	0.000	0.000	0.000
197	197	GLN	0	-0.025	-0.021	21.632	-0.032	-0.032	0.000	0.000	0.000	0.000
198	198	THR	0	-0.068	-0.052	24.721	-0.049	-0.049	0.000	0.000	0.000	0.000
199	199	TYR	0	0.025	0.021	19.830	-0.047	-0.047	0.000	0.000	0.000	0.000
200	200	ILE	0	0.009	0.000	20.614	-0.044	-0.044	0.000	0.000	0.000	0.000
201	201	ARG	1	0.926	0.959	23.680	-0.333	-0.333	0.000	0.000	0.000	0.000
202	202	CYS	0	-0.129	-0.056	26.803	-0.031	-0.031	0.000	0.000	0.000	0.000
203	203	ARG	1	0.957	0.987	23.351	-0.252	-0.252	0.000	0.000	0.000	0.000
204	204	HIS	1	0.821	0.918	18.916	-0.320	-0.320	0.000	0.000	0.000	0.000
205	205	PRO	0	0.012	0.019	22.986	-0.003	-0.003	0.000	0.000	0.000	0.000
206	206	PRO	0	-0.023	-0.012	24.939	0.014	0.014	0.000	0.000	0.000	0.000
207	207	PRO	0	0.050	0.014	25.393	-0.010	-0.010	0.000	0.000	0.000	0.000
208	208	GLY	0	0.027	-0.002	22.511	0.010	0.010	0.000	0.000	0.000	0.000
209	209	SER	0	0.021	0.017	22.498	0.043	0.043	0.000	0.000	0.000	0.000
210	210	HIS	1	0.936	0.965	24.751	-0.155	-0.155	0.000	0.000	0.000	0.000
211	211	LEU	0	-0.009	-0.024	24.891	-0.004	-0.004	0.000	0.000	0.000	0.000
212	212	LEU	0	0.006	0.026	18.726	0.013	0.013	0.000	0.000	0.000	0.000
213	213	TYR	0	0.084	0.028	20.303	0.017	0.017	0.000	0.000	0.000	0.000
214	214	ALA	0	0.037	0.009	20.637	0.047	0.047	0.000	0.000	0.000	0.000
215	215	LYS	1	0.901	0.962	18.374	-0.249	-0.249	0.000	0.000	0.000	0.000
216	216	MET	0	0.039	0.026	15.612	-0.007	-0.007	0.000	0.000	0.000	0.000
217	217	ILE	0	0.045	0.024	16.015	0.095	0.095	0.000	0.000	0.000	0.000
218	218	GLN	0	-0.048	-0.022	16.664	0.046	0.046	0.000	0.000	0.000	0.000
219	219	LYS	1	0.863	0.928	11.929	-0.522	-0.522	0.000	0.000	0.000	0.000
220	220	LEU	0	0.018	0.013	12.031	0.107	0.107	0.000	0.000	0.000	0.000
221	221	ALA	0	0.007	0.009	13.359	0.086	0.086	0.000	0.000	0.000	0.000
222	222	ASP	-1	-0.829	-0.923	11.224	0.522	0.522	0.000	0.000	0.000	0.000
223	223	LEU	0	-0.038	-0.027	7.228	-0.028	-0.028	0.000	0.000	0.000	0.000
224	224	ARG	1	0.862	0.946	9.547	-1.024	-1.024	0.000	0.000	0.000	0.000
225	225	SER	0	0.038	0.022	11.902	0.057	0.057	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.019	-0.011	5.893	-0.059	-0.059	0.000	0.000	0.000	0.000
227	227	ASN	0	-0.005	-0.023	7.641	0.357	0.357	0.000	0.000	0.000	0.000
228	228	GLU	-1	-0.958	-0.956	8.804	1.000	1.000	0.000	0.000	0.000	0.000
229	229	GLU	-1	-0.871	-0.935	7.853	0.145	0.145	0.000	0.000	0.000	0.000
230	230	PHE	0	-0.009	-0.021	2.253	-3.857	-2.773	3.380	-1.068	-3.396	0.009
231	231	SER	0	-0.017	-0.026	6.309	0.565	0.565	0.000	0.000	0.000	0.000
232	232	LYS	1	0.883	0.940	9.400	-0.548	-0.548	0.000	0.000	0.000	0.000
233	233	GLN	0	0.009	-0.001	6.294	-0.520	-0.520	0.000	0.000	0.000	0.000
234	234	TYR	0	0.048	0.034	4.300	-0.607	-0.193	0.000	-0.037	-0.377	0.000
235	235	ARG	1	0.956	0.986	7.368	-1.622	-1.622	0.000	0.000	0.000	0.000
236	236	CYS	0	-0.003	0.006	10.690	-0.214	-0.214	0.000	0.000	0.000	0.000
237	237	LEU	0	0.011	0.010	4.883	-0.085	-0.085	0.000	0.000	0.000	0.000
238	238	SER	0	-0.074	-0.047	9.270	-0.186	-0.186	0.000	0.000	0.000	0.000
239	239	PHE	0	-0.016	-0.012	10.372	-0.090	-0.090	0.000	0.000	0.000	0.000
240	240	GLN	0	-0.038	-0.004	10.889	-0.149	-0.149	0.000	0.000	0.000	0.000
241	241	PRO	0	0.038	0.002	12.314	0.122	0.122	0.000	0.000	0.000	0.000
242	242	GLU	-1	-0.918	-0.965	13.437	-0.100	-0.100	0.000	0.000	0.000	0.000
243	243	CYS	0	-0.053	-0.018	7.981	-0.129	-0.129	0.000	0.000	0.000	0.000
244	244	SER	0	0.024	-0.001	8.121	-0.036	-0.036	0.000	0.000	0.000	0.000
245	245	MET	0	0.010	0.020	9.335	0.133	0.133	0.000	0.000	0.000	0.000
246	246	LYS	1	0.957	0.991	6.666	0.871	0.871	0.000	0.000	0.000	0.000
247	247	LEU	0	-0.002	0.014	3.538	-0.887	-0.520	0.014	-0.077	-0.305	0.000
248	248	THR	0	0.033	-0.004	5.941	-0.176	-0.176	0.000	0.000	0.000	0.000
249	249	PRO	0	0.040	0.002	8.392	0.570	0.570	0.000	0.000	0.000	0.000
250	250	LEU	0	-0.014	0.009	9.482	0.057	0.057	0.000	0.000	0.000	0.000
251	251	VAL	0	0.005	-0.005	3.839	-0.107	0.314	0.009	-0.068	-0.361	0.000
252	252	LEU	0	-0.033	-0.022	6.552	0.451	0.451	0.000	0.000	0.000	0.000
253	253	GLU	-1	-0.945	-0.959	8.819	1.470	1.470	0.000	0.000	0.000	0.000
254	254	VAL	0	-0.070	-0.044	8.198	-0.240	-0.240	0.000	0.000	0.000	0.000
255	255	PHE	0	0.008	-0.004	3.357	-0.511	0.334	0.043	-0.235	-0.653	0.002
256	256	GLY	0	-0.023	0.005	8.154	-0.372	-0.372	0.000	0.000	0.000	0.000
257	257	NME	0	-0.020	0.002	10.861	-0.192	-0.192	0.000	0.000	0.000	0.000
259	259	WAT	0	0.001	-0.008	4.596	0.682	0.710	0.000	-0.001	-0.027	0.000
260	260	WAT	0	0.039	0.025	24.898	0.000	0.000	0.000	0.000	0.000	0.000
261	261	WAT	0	0.030	0.025	26.289	-0.001	-0.001	0.000	0.000	0.000	0.000
262	262	WAT	0	-0.007	-0.004	9.209	0.225	0.225	0.000	0.000	0.000	0.000
263	263	WAT	0	0.013	0.004	28.522	0.004	0.004	0.000	0.000	0.000	0.000
264	264	WAT	0	-0.028	-0.038	8.161	-0.220	-0.220	0.000	0.000	0.000	0.000
265	265	WAT	0	-0.023	-0.029	6.744	-0.242	-0.242	0.000	0.000	0.000	0.000
266	266	WAT	0	0.029	0.020	10.856	0.132	0.132	0.000	0.000	0.000	0.000
267	267	WAT	0	-0.008	-0.012	12.609	0.044	0.044	0.000	0.000	0.000	0.000
268	268	WAT	0	-0.018	-0.020	9.864	0.101	0.101	0.000	0.000	0.000	0.000
269	269	WAT	0	0.016	0.006	7.430	0.019	0.019	0.000	0.000	0.000	0.000
270	270	WAT	0	-0.041	-0.032	3.321	-1.051	-0.328	0.049	-0.373	-0.399	-0.002
271	271	WAT	0	0.040	0.018	12.851	0.008	0.008	0.000	0.000	0.000	0.000
272	272	WAT	0	-0.021	-0.005	16.980	-0.002	-0.002	0.000	0.000	0.000	0.000
273	273	WAT	0	-0.034	-0.039	28.899	0.008	0.008	0.000	0.000	0.000	0.000
274	274	WAT	0	-0.025	-0.025	28.769	-0.002	-0.002	0.000	0.000	0.000	0.000
275	275	WAT	0	0.021	0.009	7.144	0.237	0.237	0.000	0.000	0.000	0.000
276	276	WAT	0	-0.046	-0.048	10.391	-0.007	-0.007	0.000	0.000	0.000	0.000
277	277	WAT	0	0.027	0.016	12.078	0.030	0.030	0.000	0.000	0.000	0.000
278	278	WAT	0	-0.037	-0.022	14.912	-0.055	-0.055	0.000	0.000	0.000	0.000
279	279	WAT	0	0.007	-0.005	9.264	0.128	0.128	0.000	0.000	0.000	0.000
280	280	WAT	0	-0.007	-0.021	28.218	-0.009	-0.009	0.000	0.000	0.000	0.000
281	281	WAT	0	-0.042	-0.037	29.326	-0.016	-0.016	0.000	0.000	0.000	0.000
282	282	WAT	0	0.040	0.026	10.481	-0.085	-0.085	0.000	0.000	0.000	0.000
283	955	WAT	0	-0.046	-0.050	7.139	-0.045	-0.045	0.000	0.000	0.000	0.000
284	965	WAT	0	-0.015	-0.013	5.925	-0.156	-0.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #258(:258:MOL )