FMO DATABASE

FMODB ID: Q5Z7Y

Calculation Name: 3NQZ-B-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NQZ

Chain ID: B

ChEMBL ID:

UniProt ID: A1DRD5

Base Structure: X-ray

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4363555.689301
FMO2-HF: Nuclear repulsion	4245288.363434
FMO2-HF: Total energy	-118267.325867
FMO2-MP2: Total energy	-118606.576235

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(B:205:ALA)

Summations of interaction energy for fragment #1(B:205:ALA)

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.
-262.185	-256.824	15.91	-11.328	-9.938	-0.131

Interaction energy analysis for fragmet #1(B:205:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.761 / q_NPA : 0.872

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	B	207	ALA	0	-0.013	0.000	3.816	2.172	3.375	-0.010	-0.479	-0.713	0.000
25	B	229	ASP	-1	-0.820	-0.908	2.076	-113.575	-110.816	4.095	-3.816	-3.036	-0.053
26	B	230	VAL	0	-0.024	-0.003	2.690	11.078	12.869	0.187	-0.807	-1.171	-0.004
27	B	231	SER	0	0.005	-0.014	1.783	-41.077	-42.621	11.305	-5.820	-3.940	-0.073
28	B	232	GLN	0	-0.012	-0.032	2.801	7.199	8.126	0.334	-0.373	-0.888	-0.001
29	B	233	SER	0	-0.031	-0.004	4.318	1.474	1.557	0.000	-0.007	-0.076	0.000
33	B	237	CYS	0	-0.071	-0.007	4.965	-6.418	-6.276	-0.001	-0.026	-0.114	0.000
4	B	208	THR	0	0.028	0.016	6.443	0.233	0.233	0.000	0.000	0.000	0.000
5	B	209	GLY	0	0.050	0.022	10.283	-0.193	-0.193	0.000	0.000	0.000	0.000
6	B	210	PRO	0	-0.052	-0.024	13.406	0.092	0.092	0.000	0.000	0.000	0.000
7	B	211	GLY	0	0.028	0.022	16.224	-1.080	-1.080	0.000	0.000	0.000	0.000
8	B	212	GLY	0	0.051	0.034	18.031	0.737	0.737	0.000	0.000	0.000	0.000
9	B	213	ASN	0	-0.041	-0.058	21.251	0.237	0.237	0.000	0.000	0.000	0.000
10	B	214	LEU	0	-0.028	-0.028	24.794	0.142	0.142	0.000	0.000	0.000	0.000
11	B	215	LYS	1	0.749	0.902	27.797	10.661	10.661	0.000	0.000	0.000	0.000
12	B	216	THR	0	0.014	0.003	23.552	0.116	0.116	0.000	0.000	0.000	0.000
13	B	217	GLY	0	-0.024	0.010	25.257	-0.033	-0.033	0.000	0.000	0.000	0.000
14	B	218	LYS	1	0.844	0.928	20.769	14.193	14.193	0.000	0.000	0.000	0.000
15	B	219	TYR	0	-0.003	-0.006	17.109	0.771	0.771	0.000	0.000	0.000	0.000
16	B	220	LEU	0	-0.048	-0.045	15.865	-0.340	-0.340	0.000	0.000	0.000	0.000
17	B	221	TYR	0	0.005	-0.023	11.155	-0.233	-0.233	0.000	0.000	0.000	0.000
18	B	222	GLY	0	-0.020	-0.027	11.180	-1.285	-1.285	0.000	0.000	0.000	0.000
19	B	223	THR	0	-0.143	-0.071	11.778	1.305	1.305	0.000	0.000	0.000	0.000
20	B	224	ASP	-1	-0.827	-0.896	15.557	-15.940	-15.940	0.000	0.000	0.000	0.000
21	B	225	PHE	0	-0.021	-0.002	14.199	0.578	0.578	0.000	0.000	0.000	0.000
22	B	226	ASP	-1	-0.846	-0.921	9.598	-26.708	-26.708	0.000	0.000	0.000	0.000
23	B	227	SER	0	-0.079	-0.054	6.775	0.199	0.199	0.000	0.000	0.000	0.000
24	B	228	LEU	0	-0.004	0.012	7.256	-1.077	-1.077	0.000	0.000	0.000	0.000
30	B	234	GLY	0	0.023	0.024	7.961	1.088	1.088	0.000	0.000	0.000	0.000
31	B	235	ASN	0	-0.023	-0.016	8.461	2.206	2.206	0.000	0.000	0.000	0.000
32	B	236	THR	0	0.015	0.009	8.912	0.682	0.682	0.000	0.000	0.000	0.000
34	B	238	SER	0	0.028	-0.005	5.688	5.267	5.267	0.000	0.000	0.000	0.000
35	B	239	MET	0	0.002	0.031	6.478	-5.912	-5.912	0.000	0.000	0.000	0.000
36	B	240	ASN	0	0.017	0.002	6.934	7.406	7.406	0.000	0.000	0.000	0.000
37	B	241	ASN	0	-0.027	-0.015	5.131	-1.371	-1.371	0.000	0.000	0.000	0.000
38	B	242	ALA	0	-0.002	-0.010	6.761	4.421	4.421	0.000	0.000	0.000	0.000
39	B	243	ASN	0	0.028	0.035	9.398	3.616	3.616	0.000	0.000	0.000	0.000
40	B	244	VAL	0	0.010	0.015	9.846	2.899	2.899	0.000	0.000	0.000	0.000
41	B	245	ARG	1	0.829	0.915	9.627	19.032	19.032	0.000	0.000	0.000	0.000
42	B	246	THR	0	0.009	0.005	11.374	2.497	2.497	0.000	0.000	0.000	0.000
43	B	247	ILE	0	-0.046	-0.022	13.047	-0.720	-0.720	0.000	0.000	0.000	0.000
44	B	248	ASN	0	0.026	0.009	15.907	1.161	1.161	0.000	0.000	0.000	0.000
45	B	249	LEU	0	-0.014	-0.004	18.017	0.347	0.347	0.000	0.000	0.000	0.000
46	B	250	ASN	0	-0.034	-0.006	21.200	0.235	0.235	0.000	0.000	0.000	0.000
47	B	251	GLY	0	-0.004	0.009	22.721	0.468	0.468	0.000	0.000	0.000	0.000
48	B	252	GLY	0	-0.027	-0.006	25.205	0.607	0.607	0.000	0.000	0.000	0.000
49	B	253	THR	0	0.014	-0.008	25.917	-0.263	-0.263	0.000	0.000	0.000	0.000
50	B	254	SER	0	-0.011	-0.004	25.090	-0.110	-0.110	0.000	0.000	0.000	0.000
51	B	255	GLY	0	0.051	0.018	21.480	-0.136	-0.136	0.000	0.000	0.000	0.000
52	B	256	SER	0	0.019	-0.001	18.432	0.009	0.009	0.000	0.000	0.000	0.000
53	B	257	SER	0	0.001	0.006	16.055	-0.676	-0.676	0.000	0.000	0.000	0.000
54	B	258	ALA	0	0.029	0.009	10.732	0.321	0.321	0.000	0.000	0.000	0.000
55	B	259	TYR	0	-0.014	-0.016	12.147	1.207	1.207	0.000	0.000	0.000	0.000
56	B	260	SER	0	-0.038	-0.021	10.193	-2.413	-2.413	0.000	0.000	0.000	0.000
57	B	261	PHE	0	0.020	0.012	7.256	1.526	1.526	0.000	0.000	0.000	0.000
58	B	262	THR	0	-0.001	0.000	9.473	-1.634	-1.634	0.000	0.000	0.000	0.000
59	B	264	PRO	0	0.010	-0.012	7.055	2.167	2.167	0.000	0.000	0.000	0.000
60	B	265	GLU	-1	-0.907	-0.959	8.073	-23.200	-23.200	0.000	0.000	0.000	0.000
61	B	266	ASN	0	-0.015	0.003	10.764	1.949	1.949	0.000	0.000	0.000	0.000
62	B	267	THR	0	0.061	0.012	12.252	0.459	0.459	0.000	0.000	0.000	0.000
63	B	268	PHE	0	-0.029	0.010	15.429	1.533	1.533	0.000	0.000	0.000	0.000
64	B	269	LYS	1	0.925	0.978	16.503	12.764	12.764	0.000	0.000	0.000	0.000
65	B	270	GLU	-1	-0.863	-0.926	19.918	-13.528	-13.528	0.000	0.000	0.000	0.000
66	B	271	ILE	0	-0.065	-0.046	22.790	0.481	0.481	0.000	0.000	0.000	0.000
67	B	272	ASN	0	-0.050	-0.026	25.300	0.152	0.152	0.000	0.000	0.000	0.000
68	B	273	GLY	0	0.047	0.016	27.596	0.148	0.148	0.000	0.000	0.000	0.000
69	B	274	ALA	0	0.027	0.014	22.335	0.029	0.029	0.000	0.000	0.000	0.000
70	B	275	TYR	0	-0.025	-0.027	20.563	0.254	0.254	0.000	0.000	0.000	0.000
71	B	276	SER	0	-0.001	-0.017	16.040	-0.732	-0.732	0.000	0.000	0.000	0.000
72	B	277	PRO	0	0.045	0.020	16.966	-0.820	-0.820	0.000	0.000	0.000	0.000
73	B	278	LEU	0	-0.009	0.001	13.950	-0.349	-0.349	0.000	0.000	0.000	0.000
74	B	279	ASN	0	-0.014	-0.018	12.229	-2.999	-2.999	0.000	0.000	0.000	0.000
75	B	280	ASP	-1	-0.716	-0.810	12.898	-19.584	-19.584	0.000	0.000	0.000	0.000
76	B	281	ALA	0	0.014	0.013	15.106	-0.297	-0.297	0.000	0.000	0.000	0.000
77	B	282	HIS	0	-0.010	-0.009	6.514	3.772	3.772	0.000	0.000	0.000	0.000
78	B	283	PHE	0	0.009	0.009	10.066	-2.083	-2.083	0.000	0.000	0.000	0.000
79	B	284	PHE	0	0.048	0.008	11.657	-0.019	-0.019	0.000	0.000	0.000	0.000
80	B	285	GLY	0	0.043	0.023	13.850	0.729	0.729	0.000	0.000	0.000	0.000
81	B	286	ASN	0	-0.027	-0.019	8.356	-0.799	-0.799	0.000	0.000	0.000	0.000
82	B	287	VAL	0	-0.001	0.008	11.475	0.648	0.648	0.000	0.000	0.000	0.000
83	B	288	ILE	0	-0.005	0.004	14.202	0.983	0.983	0.000	0.000	0.000	0.000
84	B	289	PHE	0	-0.010	-0.019	12.601	0.936	0.936	0.000	0.000	0.000	0.000
85	B	290	ASN	0	0.000	-0.004	10.739	0.649	0.649	0.000	0.000	0.000	0.000
86	B	291	MET	0	-0.002	0.035	14.946	1.010	1.010	0.000	0.000	0.000	0.000
87	B	292	TYR	0	-0.018	-0.036	18.487	0.998	0.998	0.000	0.000	0.000	0.000
88	B	293	ASN	0	-0.044	-0.015	16.024	0.920	0.920	0.000	0.000	0.000	0.000
89	B	294	ASP	-1	-0.861	-0.928	16.516	-18.395	-18.395	0.000	0.000	0.000	0.000
90	B	295	TRP	0	-0.041	-0.032	19.241	0.907	0.907	0.000	0.000	0.000	0.000
91	B	296	LEU	0	-0.038	-0.019	22.022	0.715	0.715	0.000	0.000	0.000	0.000
92	B	297	GLY	0	-0.019	0.010	21.230	0.412	0.412	0.000	0.000	0.000	0.000
93	B	298	THR	0	-0.059	-0.037	20.426	0.026	0.026	0.000	0.000	0.000	0.000
94	B	299	ALA	0	0.025	0.022	17.322	-0.538	-0.538	0.000	0.000	0.000	0.000
95	B	300	PRO	0	-0.016	-0.006	17.486	0.816	0.816	0.000	0.000	0.000	0.000
96	B	301	LEU	0	-0.015	0.002	19.408	0.781	0.781	0.000	0.000	0.000	0.000
97	B	302	SER	0	-0.047	-0.033	20.072	-0.592	-0.592	0.000	0.000	0.000	0.000
98	B	303	PHE	0	-0.051	-0.032	18.653	0.001	0.001	0.000	0.000	0.000	0.000
99	B	304	GLN	0	-0.034	-0.020	10.737	1.448	1.448	0.000	0.000	0.000	0.000
100	B	305	LEU	0	0.033	0.017	14.348	1.133	1.133	0.000	0.000	0.000	0.000
101	B	306	GLN	0	-0.006	-0.014	14.226	-2.092	-2.092	0.000	0.000	0.000	0.000
102	B	307	MET	0	0.039	0.029	14.799	1.660	1.660	0.000	0.000	0.000	0.000
103	B	308	ARG	1	0.857	0.931	16.344	13.228	13.228	0.000	0.000	0.000	0.000
104	B	309	VAL	0	0.058	0.024	17.376	0.848	0.848	0.000	0.000	0.000	0.000
105	B	310	HIS	0	-0.072	-0.065	19.371	-0.656	-0.656	0.000	0.000	0.000	0.000
106	B	311	TYR	0	0.027	0.020	22.530	0.291	0.291	0.000	0.000	0.000	0.000
107	B	312	SER	0	-0.033	-0.021	24.969	0.459	0.459	0.000	0.000	0.000	0.000
108	B	313	SER	0	0.002	-0.005	27.470	-0.199	-0.199	0.000	0.000	0.000	0.000
109	B	314	ASN	0	-0.037	-0.032	30.023	0.227	0.227	0.000	0.000	0.000	0.000
110	B	315	TYR	0	0.035	0.027	27.878	0.444	0.444	0.000	0.000	0.000	0.000
111	B	316	GLU	-1	-0.715	-0.840	28.973	-10.199	-10.199	0.000	0.000	0.000	0.000
112	B	317	ASN	0	0.018	-0.011	29.281	0.078	0.078	0.000	0.000	0.000	0.000
113	B	318	ALA	0	-0.002	0.004	24.908	-0.427	-0.427	0.000	0.000	0.000	0.000
114	B	319	PHE	0	-0.005	-0.010	25.478	0.503	0.503	0.000	0.000	0.000	0.000
115	B	320	TRP	0	-0.041	0.011	21.890	-0.836	-0.836	0.000	0.000	0.000	0.000
116	B	321	ASP	-1	-0.873	-0.946	24.629	-12.671	-12.671	0.000	0.000	0.000	0.000
117	B	322	GLY	0	0.042	0.027	26.273	0.333	0.333	0.000	0.000	0.000	0.000
118	B	323	SER	0	-0.093	-0.053	22.836	-0.117	-0.117	0.000	0.000	0.000	0.000
119	B	324	ALA	0	-0.078	-0.047	20.233	-0.950	-0.950	0.000	0.000	0.000	0.000
120	B	325	MET	0	-0.008	0.022	17.979	0.845	0.845	0.000	0.000	0.000	0.000
121	B	326	THR	0	-0.020	-0.007	20.234	-0.976	-0.976	0.000	0.000	0.000	0.000
122	B	327	PHE	0	0.021	0.004	19.453	0.476	0.476	0.000	0.000	0.000	0.000
123	B	328	GLY	0	-0.008	0.004	23.187	-0.235	-0.235	0.000	0.000	0.000	0.000
124	B	329	ASP	-1	-0.820	-0.911	23.874	-13.678	-13.678	0.000	0.000	0.000	0.000
125	B	330	GLY	0	0.054	0.038	26.103	0.087	0.087	0.000	0.000	0.000	0.000
126	B	331	GLN	0	-0.095	-0.062	29.281	0.209	0.209	0.000	0.000	0.000	0.000
127	B	332	ASN	0	-0.056	-0.026	32.468	-0.022	-0.022	0.000	0.000	0.000	0.000
128	B	333	THR	0	-0.045	-0.029	33.807	0.187	0.187	0.000	0.000	0.000	0.000
129	B	334	PHE	0	0.012	0.001	29.001	-0.036	-0.036	0.000	0.000	0.000	0.000
130	B	335	TYR	0	-0.020	-0.004	26.462	0.248	0.248	0.000	0.000	0.000	0.000
131	B	336	PRO	0	-0.009	-0.013	23.062	0.061	0.061	0.000	0.000	0.000	0.000
132	B	337	LEU	0	-0.034	0.008	24.215	-0.268	-0.268	0.000	0.000	0.000	0.000
133	B	338	VAL	0	-0.052	-0.025	18.054	-0.095	-0.095	0.000	0.000	0.000	0.000
134	B	339	SER	0	0.016	-0.012	20.796	-0.329	-0.329	0.000	0.000	0.000	0.000
135	B	340	LEU	0	0.011	0.015	17.556	-0.296	-0.296	0.000	0.000	0.000	0.000
136	B	341	ASP	-1	-0.704	-0.818	20.322	-12.737	-12.737	0.000	0.000	0.000	0.000
137	B	342	VAL	0	-0.030	-0.032	23.644	0.186	0.186	0.000	0.000	0.000	0.000
138	B	343	SER	0	-0.050	-0.041	18.708	-0.235	-0.235	0.000	0.000	0.000	0.000
139	B	344	ALA	0	0.039	0.027	20.475	-0.476	-0.476	0.000	0.000	0.000	0.000
140	B	345	HIS	0	-0.005	-0.003	21.944	0.678	0.678	0.000	0.000	0.000	0.000
141	B	346	GLU	-1	-0.837	-0.927	22.932	-12.659	-12.659	0.000	0.000	0.000	0.000
142	B	347	VAL	0	0.013	-0.012	18.881	0.143	0.143	0.000	0.000	0.000	0.000
143	B	348	SER	0	0.000	-0.004	22.092	0.121	0.121	0.000	0.000	0.000	0.000
144	B	349	HIS	0	-0.075	-0.022	24.990	0.597	0.597	0.000	0.000	0.000	0.000
145	B	350	GLY	0	0.058	0.024	24.486	0.362	0.362	0.000	0.000	0.000	0.000
146	B	351	PHE	0	0.004	-0.003	23.696	0.263	0.263	0.000	0.000	0.000	0.000
147	B	352	THR	0	-0.010	-0.006	25.382	0.421	0.421	0.000	0.000	0.000	0.000
148	B	353	GLU	-1	-0.944	-0.955	28.173	-10.904	-10.904	0.000	0.000	0.000	0.000
149	B	354	GLN	0	0.006	0.011	23.690	-0.039	-0.039	0.000	0.000	0.000	0.000
150	B	355	ASN	0	-0.037	-0.022	26.268	0.049	0.049	0.000	0.000	0.000	0.000
151	B	356	SER	0	0.003	0.004	30.151	0.344	0.344	0.000	0.000	0.000	0.000
152	B	357	GLY	0	0.014	0.004	32.308	0.358	0.358	0.000	0.000	0.000	0.000
153	B	358	LEU	0	-0.120	-0.045	33.647	0.304	0.304	0.000	0.000	0.000	0.000
154	B	359	ILE	0	0.024	0.006	34.718	-0.188	-0.188	0.000	0.000	0.000	0.000
155	B	360	TYR	0	0.049	0.039	32.597	0.035	0.035	0.000	0.000	0.000	0.000
156	B	361	ASN	0	-0.016	-0.036	36.117	0.105	0.105	0.000	0.000	0.000	0.000
157	B	362	GLY	0	0.018	0.022	39.800	0.028	0.028	0.000	0.000	0.000	0.000
158	B	363	LYS	1	0.847	0.936	40.630	6.973	6.973	0.000	0.000	0.000	0.000
159	B	364	PRO	0	0.017	0.024	38.976	-0.136	-0.136	0.000	0.000	0.000	0.000
160	B	365	GLY	0	0.072	0.033	36.443	-0.276	-0.276	0.000	0.000	0.000	0.000
161	B	366	GLY	0	-0.004	-0.005	35.837	-0.264	-0.264	0.000	0.000	0.000	0.000
162	B	367	LEU	0	-0.032	-0.012	35.402	-0.122	-0.122	0.000	0.000	0.000	0.000
163	B	368	ASN	0	0.004	0.008	31.186	-0.559	-0.559	0.000	0.000	0.000	0.000
164	B	369	ALA	0	-0.010	-0.016	31.384	-0.366	-0.366	0.000	0.000	0.000	0.000
165	B	370	ALA	0	0.012	0.008	31.887	-0.203	-0.203	0.000	0.000	0.000	0.000
166	B	371	PHE	0	0.008	0.003	26.680	-0.163	-0.163	0.000	0.000	0.000	0.000
167	B	372	SER	0	0.021	-0.009	27.357	-0.516	-0.516	0.000	0.000	0.000	0.000
168	B	373	ASP	-1	-0.749	-0.823	27.257	-10.616	-10.616	0.000	0.000	0.000	0.000
169	B	374	MET	0	-0.077	-0.043	28.487	-0.237	-0.237	0.000	0.000	0.000	0.000
170	B	375	ALA	0	0.056	0.022	24.239	-0.207	-0.207	0.000	0.000	0.000	0.000
171	B	376	GLY	0	-0.028	0.003	23.850	-0.653	-0.653	0.000	0.000	0.000	0.000
172	B	377	GLU	-1	-0.804	-0.907	24.206	-11.475	-11.475	0.000	0.000	0.000	0.000
173	B	378	ALA	0	0.007	0.011	24.661	-0.135	-0.135	0.000	0.000	0.000	0.000
174	B	379	ALA	0	0.059	0.014	19.860	-0.414	-0.414	0.000	0.000	0.000	0.000
175	B	380	GLU	-1	-0.888	-0.944	20.426	-13.318	-13.318	0.000	0.000	0.000	0.000
176	B	381	PHE	0	-0.040	-0.022	22.495	-0.197	-0.197	0.000	0.000	0.000	0.000
177	B	382	TYR	0	-0.065	-0.058	15.670	-0.295	-0.295	0.000	0.000	0.000	0.000
178	B	383	MET	0	-0.040	0.000	16.047	-0.576	-0.576	0.000	0.000	0.000	0.000
179	B	384	LYS	1	0.771	0.868	19.046	12.725	12.725	0.000	0.000	0.000	0.000
180	B	385	GLY	0	0.020	0.021	22.058	0.569	0.569	0.000	0.000	0.000	0.000
181	B	386	SER	0	-0.055	-0.032	24.847	0.645	0.645	0.000	0.000	0.000	0.000
182	B	387	ASN	0	-0.013	0.006	25.547	-0.597	-0.597	0.000	0.000	0.000	0.000
183	B	388	ASP	-1	-0.774	-0.886	27.878	-10.576	-10.576	0.000	0.000	0.000	0.000
184	B	389	TRP	0	0.008	-0.003	30.606	0.466	0.466	0.000	0.000	0.000	0.000
185	B	390	LEU	0	-0.099	-0.036	31.037	0.445	0.445	0.000	0.000	0.000	0.000
186	B	391	VAL	0	0.105	0.054	28.702	-0.296	-0.296	0.000	0.000	0.000	0.000
187	B	392	GLY	0	0.033	-0.011	27.629	0.348	0.348	0.000	0.000	0.000	0.000
188	B	393	LYS	1	0.825	0.898	28.188	11.279	11.279	0.000	0.000	0.000	0.000
189	B	394	ASP	-1	-0.885	-0.949	24.526	-12.486	-12.486	0.000	0.000	0.000	0.000
190	B	395	ILE	0	-0.014	0.002	24.146	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	396	PHE	0	-0.009	0.014	27.324	0.223	0.223	0.000	0.000	0.000	0.000
192	B	397	LYS	1	0.801	0.885	30.646	10.249	10.249	0.000	0.000	0.000	0.000
193	B	398	GLY	0	-0.008	0.006	33.136	0.274	0.274	0.000	0.000	0.000	0.000
194	B	399	ASN	0	-0.017	-0.022	34.433	-0.429	-0.429	0.000	0.000	0.000	0.000
195	B	400	GLY	0	0.012	0.015	35.723	0.105	0.105	0.000	0.000	0.000	0.000
196	B	401	ALA	0	-0.004	-0.010	32.175	-0.356	-0.356	0.000	0.000	0.000	0.000
197	B	402	LEU	0	-0.026	0.003	31.508	0.308	0.308	0.000	0.000	0.000	0.000
198	B	403	ARG	1	0.805	0.876	30.691	10.312	10.312	0.000	0.000	0.000	0.000
199	B	404	TYR	0	0.027	0.019	33.954	-0.252	-0.252	0.000	0.000	0.000	0.000
200	B	405	MET	0	-0.036	-0.005	31.759	0.165	0.165	0.000	0.000	0.000	0.000
201	B	406	ASN	0	0.031	0.018	35.643	0.197	0.197	0.000	0.000	0.000	0.000
202	B	407	ASN	0	-0.067	-0.046	37.996	0.370	0.370	0.000	0.000	0.000	0.000
203	B	408	PRO	0	0.045	0.028	38.853	0.038	0.038	0.000	0.000	0.000	0.000
204	B	409	THR	0	0.018	0.009	40.179	-0.095	-0.095	0.000	0.000	0.000	0.000
205	B	410	GLN	0	-0.033	0.009	39.653	0.213	0.213	0.000	0.000	0.000	0.000
206	B	411	ASP	-1	-0.765	-0.839	38.403	-8.266	-8.266	0.000	0.000	0.000	0.000
207	B	412	GLY	0	-0.061	-0.034	40.486	0.044	0.044	0.000	0.000	0.000	0.000
208	B	413	ARG	1	0.827	0.910	41.716	7.799	7.799	0.000	0.000	0.000	0.000
209	B	414	SER	0	-0.042	-0.058	38.835	0.041	0.041	0.000	0.000	0.000	0.000
210	B	415	ILE	0	-0.085	-0.028	41.431	0.171	0.171	0.000	0.000	0.000	0.000
211	B	416	ASP	-1	-0.885	-0.960	41.872	-7.373	-7.373	0.000	0.000	0.000	0.000
212	B	417	ASN	0	0.037	0.029	43.327	0.087	0.087	0.000	0.000	0.000	0.000
213	B	418	GLN	0	-0.009	-0.017	45.504	-0.053	-0.053	0.000	0.000	0.000	0.000
214	B	419	SER	0	-0.077	-0.058	46.535	0.060	0.060	0.000	0.000	0.000	0.000
215	B	420	ASN	0	-0.001	0.006	47.539	0.221	0.221	0.000	0.000	0.000	0.000
216	B	421	TYR	0	0.023	0.002	43.547	-0.124	-0.124	0.000	0.000	0.000	0.000
217	B	422	TYR	0	0.006	0.002	47.089	0.156	0.156	0.000	0.000	0.000	0.000
218	B	423	SER	0	-0.006	-0.021	46.782	-0.204	-0.204	0.000	0.000	0.000	0.000
219	B	424	GLY	0	0.013	0.007	45.837	0.148	0.148	0.000	0.000	0.000	0.000
220	B	425	MET	0	-0.075	-0.006	42.671	-0.098	-0.098	0.000	0.000	0.000	0.000
221	B	426	ASP	-1	-0.823	-0.908	37.768	-8.702	-8.702	0.000	0.000	0.000	0.000
222	B	427	VAL	0	0.013	0.017	35.473	0.059	0.059	0.000	0.000	0.000	0.000
223	B	428	HIS	1	0.863	0.920	31.333	9.830	9.830	0.000	0.000	0.000	0.000
224	B	429	TYR	0	0.013	0.007	36.283	-0.014	-0.014	0.000	0.000	0.000	0.000
225	B	430	SER	0	0.003	-0.037	39.700	0.065	0.065	0.000	0.000	0.000	0.000
226	B	431	SER	0	0.003	0.016	35.217	0.170	0.170	0.000	0.000	0.000	0.000
227	B	432	GLY	0	-0.002	0.006	37.281	-0.106	-0.106	0.000	0.000	0.000	0.000
228	B	433	VAL	0	-0.009	0.003	38.822	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	434	TYR	0	0.071	0.003	36.357	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	435	ASN	0	-0.022	-0.031	34.018	-0.247	-0.247	0.000	0.000	0.000	0.000
231	B	436	LYS	1	0.922	0.983	35.844	7.583	7.583	0.000	0.000	0.000	0.000
232	B	437	ALA	0	-0.013	-0.001	38.528	0.032	0.032	0.000	0.000	0.000	0.000
233	B	438	PHE	0	0.034	0.003	29.285	0.020	0.020	0.000	0.000	0.000	0.000
234	B	439	TYR	0	0.023	0.014	35.007	0.006	0.006	0.000	0.000	0.000	0.000
235	B	440	ASN	0	-0.046	-0.024	36.049	0.002	0.002	0.000	0.000	0.000	0.000
236	B	441	LEU	0	0.001	0.019	35.422	0.073	0.073	0.000	0.000	0.000	0.000
237	B	442	ALA	0	0.004	0.000	32.593	0.003	0.003	0.000	0.000	0.000	0.000
238	B	443	THR	0	-0.097	-0.056	34.485	-0.041	-0.041	0.000	0.000	0.000	0.000
239	B	444	THR	0	-0.023	-0.004	37.088	0.308	0.308	0.000	0.000	0.000	0.000
240	B	445	PRO	0	-0.014	-0.028	38.057	-0.198	-0.198	0.000	0.000	0.000	0.000
241	B	446	GLY	0	-0.001	0.007	37.133	0.087	0.087	0.000	0.000	0.000	0.000
242	B	447	TRP	0	-0.055	-0.045	34.267	-0.414	-0.414	0.000	0.000	0.000	0.000
243	B	448	ASP	-1	-0.806	-0.891	29.873	-10.633	-10.633	0.000	0.000	0.000	0.000
244	B	449	THR	0	0.001	-0.040	27.896	0.230	0.230	0.000	0.000	0.000	0.000
245	B	450	GLN	0	0.000	0.023	24.750	-0.201	-0.201	0.000	0.000	0.000	0.000
246	B	451	LYS	1	0.802	0.895	27.488	9.857	9.857	0.000	0.000	0.000	0.000
247	B	452	ALA	0	0.019	0.011	30.689	0.125	0.125	0.000	0.000	0.000	0.000
248	B	453	PHE	0	-0.008	-0.003	24.238	0.121	0.121	0.000	0.000	0.000	0.000
249	B	454	ILE	0	0.025	0.011	25.760	-0.036	-0.036	0.000	0.000	0.000	0.000
250	B	455	VAL	0	-0.009	0.008	28.633	0.092	0.092	0.000	0.000	0.000	0.000
251	B	456	MET	0	-0.026	-0.015	31.041	0.250	0.250	0.000	0.000	0.000	0.000
252	B	457	ALA	0	-0.017	-0.005	27.220	0.094	0.094	0.000	0.000	0.000	0.000
253	B	458	ARG	1	0.876	0.928	29.304	9.570	9.570	0.000	0.000	0.000	0.000
254	B	459	ALA	0	0.010	0.001	31.269	0.191	0.191	0.000	0.000	0.000	0.000
255	B	460	ASN	0	-0.029	-0.020	29.735	0.353	0.353	0.000	0.000	0.000	0.000
256	B	461	GLN	0	0.003	-0.003	26.491	0.221	0.221	0.000	0.000	0.000	0.000
257	B	462	LEU	0	-0.065	-0.018	31.118	0.101	0.101	0.000	0.000	0.000	0.000
258	B	463	TYR	0	-0.084	-0.059	34.587	0.297	0.297	0.000	0.000	0.000	0.000
259	B	464	TRP	0	-0.065	-0.025	32.512	0.190	0.190	0.000	0.000	0.000	0.000
260	B	465	SER	0	0.048	0.010	36.371	-0.048	-0.048	0.000	0.000	0.000	0.000
261	B	466	ALA	0	0.056	0.027	37.230	0.138	0.138	0.000	0.000	0.000	0.000
262	B	467	GLY	0	-0.001	-0.005	38.212	-0.024	-0.024	0.000	0.000	0.000	0.000
263	B	468	VAL	0	-0.067	-0.014	39.124	0.241	0.241	0.000	0.000	0.000	0.000
264	B	469	GLY	0	0.022	0.006	41.454	-0.060	-0.060	0.000	0.000	0.000	0.000
265	B	470	TRP	0	0.035	-0.020	40.042	0.073	0.073	0.000	0.000	0.000	0.000
266	B	471	ASP	-1	-0.763	-0.862	42.278	-7.037	-7.037	0.000	0.000	0.000	0.000
267	B	472	LEU	0	-0.005	0.000	44.008	-0.028	-0.028	0.000	0.000	0.000	0.000
268	B	473	ALA	0	0.013	0.006	38.601	-0.085	-0.085	0.000	0.000	0.000	0.000
269	B	474	GLY	0	0.060	0.033	39.243	-0.193	-0.193	0.000	0.000	0.000	0.000
270	B	475	ASN	0	0.036	0.002	41.007	-0.011	-0.011	0.000	0.000	0.000	0.000
271	B	476	GLY	0	0.052	0.036	38.778	-0.024	-0.024	0.000	0.000	0.000	0.000
272	B	477	VAL	0	-0.002	-0.012	35.732	-0.201	-0.201	0.000	0.000	0.000	0.000
273	B	478	MET	0	-0.067	-0.013	37.713	-0.019	-0.019	0.000	0.000	0.000	0.000
274	B	479	ASP	-1	-0.745	-0.850	39.982	-7.556	-7.556	0.000	0.000	0.000	0.000
275	B	480	ALA	0	-0.014	-0.001	34.414	-0.075	-0.075	0.000	0.000	0.000	0.000
276	B	481	ALA	0	0.013	-0.002	35.413	-0.238	-0.238	0.000	0.000	0.000	0.000
277	B	482	CYS	0	-0.109	-0.042	37.365	-0.047	-0.047	0.000	0.000	0.000	0.000
278	B	483	ASP	-1	-0.770	-0.854	35.647	-8.730	-8.730	0.000	0.000	0.000	0.000
279	B	484	LEU	0	-0.095	-0.048	31.428	-0.240	-0.240	0.000	0.000	0.000	0.000
280	B	485	ASN	0	-0.069	-0.027	35.033	0.021	0.021	0.000	0.000	0.000	0.000
281	B	486	TYR	0	0.001	0.003	31.854	-0.007	-0.007	0.000	0.000	0.000	0.000
282	B	487	ASP	-1	-0.799	-0.894	38.585	-7.086	-7.086	0.000	0.000	0.000	0.000
283	B	488	PRO	0	0.015	0.000	41.218	-0.108	-0.108	0.000	0.000	0.000	0.000
284	B	489	ASN	0	-0.045	-0.045	42.395	0.093	0.093	0.000	0.000	0.000	0.000
285	B	490	ASP	-1	-0.824	-0.880	40.412	-7.693	-7.693	0.000	0.000	0.000	0.000
286	B	491	VAL	0	-0.012	-0.016	38.168	-0.025	-0.025	0.000	0.000	0.000	0.000
287	B	492	LYS	1	0.913	0.956	40.732	6.648	6.648	0.000	0.000	0.000	0.000
288	B	493	ALA	0	-0.019	-0.008	44.331	0.117	0.117	0.000	0.000	0.000	0.000
289	B	494	ALA	0	-0.023	-0.005	39.879	0.068	0.068	0.000	0.000	0.000	0.000
290	B	495	LEU	0	0.022	0.013	39.787	-0.046	-0.046	0.000	0.000	0.000	0.000
291	B	496	ALA	0	0.032	0.020	43.069	0.096	0.096	0.000	0.000	0.000	0.000
292	B	497	ALA	0	-0.042	-0.017	44.349	0.142	0.142	0.000	0.000	0.000	0.000
293	B	498	VAL	0	-0.051	-0.015	41.717	0.027	0.027	0.000	0.000	0.000	0.000
294	B	499	GLY	0	-0.015	-0.010	45.016	0.009	0.009	0.000	0.000	0.000	0.000
295	B	500	VAL	0	-0.058	-0.021	42.557	0.072	0.072	0.000	0.000	0.000	0.000
296	B	501	ASN	0	-0.057	-0.036	45.685	0.049	0.049	0.000	0.000	0.000	0.000
297	B	502	SER	0	0.013	-0.005	44.113	0.009	0.009	0.000	0.000	0.000	0.000
298	B	503	ASN	0	-0.072	-0.063	46.074	0.167	0.167	0.000	0.000	0.000	0.000
299	B	504	LEU	0	0.066	0.048	43.107	-0.131	-0.131	0.000	0.000	0.000	0.000
300	B	505	SER	0	-0.055	-0.058	43.560	0.205	0.205	0.000	0.000	0.000	0.000
301	B	506	SER	0	-0.083	-0.055	46.103	0.069	0.069	0.000	0.000	0.000	0.000
302	B	507	GLY	0	-0.016	-0.017	48.844	-0.036	-0.036	0.000	0.000	0.000	0.000
303	B	508	SER	0	0.013	0.018	43.884	-0.041	-0.041	0.000	0.000	0.000	0.000
304	B	509	ASP	-1	-0.919	-0.962	44.499	-6.968	-6.968	0.000	0.000	0.000	0.000
305	B	511	ALA	-1	-0.958	-0.963	45.756	-6.427	-6.427	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:205:ALA)