FMO DATABASE

FMODB ID: ZZ36N

Calculation Name: 5IU9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5IU9

Chain ID: A

ChEMBL ID:

UniProt ID: F8W3X3

Base Structure: X-ray

Registration Date: 2025-10-05

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	421
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5054899.197433
FMO2-HF: Nuclear repulsion	4892100.8109
FMO2-HF: Total energy	-162798.386532
FMO2-MP2: Total energy	-163274.257481

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:1:VAL)

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

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.
-125.825	-117.407	8.966	-7.666	-9.718	-0.068

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.922

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	3	ASN	0	-0.014	-0.017	3.870	4.835	6.939	-0.023	-1.035	-1.046	0.001
30	A	30	PHE	0	-0.007	-0.008	4.629	2.399	2.483	-0.001	-0.003	-0.079	0.000
87	A	88	GLU	-1	-0.892	-0.961	2.449	-67.368	-64.861	2.993	-2.216	-3.284	-0.026
88	A	89	ILE	0	-0.002	-0.009	2.280	0.543	1.869	1.665	-0.706	-2.285	-0.005
89	A	90	CYS	0	-0.076	-0.031	2.167	-22.197	-19.991	4.333	-3.681	-2.859	-0.038
90	A	91	VAL	0	0.043	0.023	4.364	4.413	4.604	-0.001	-0.025	-0.165	0.000
4	A	4	LEU	0	0.027	0.029	7.083	0.481	0.481	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.909	0.943	10.114	21.115	21.115	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.017	-0.033	12.964	-0.242	-0.242	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.001	0.001	16.963	-0.181	-0.181	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.024	-0.010	20.515	0.215	0.215	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.884	-0.931	22.947	-10.734	-10.734	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.773	-0.869	26.226	-10.397	-10.397	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.822	-0.896	27.824	-9.200	-9.200	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.021	-0.003	26.819	0.292	0.292	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.902	0.948	29.486	9.629	9.629	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.015	-0.005	28.608	-0.264	-0.264	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.044	-0.029	26.623	0.314	0.314	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.018	0.013	25.478	-0.190	-0.190	0.000	0.000	0.000	0.000
17	A	17	LYS	0	0.027	-0.002	20.825	-0.542	-0.542	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.003	0.014	18.598	0.092	0.092	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.035	0.014	16.349	-0.356	-0.356	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.016	0.006	17.980	0.378	0.378	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.072	0.032	11.498	-0.435	-0.435	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.014	-0.030	12.819	-1.694	-1.694	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.040	-0.012	14.473	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.789	-0.874	12.283	-20.826	-20.826	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.035	-0.026	9.378	-1.838	-1.838	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.785	0.891	9.784	19.683	19.683	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.016	0.004	12.183	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.002	0.003	8.969	0.618	0.618	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.011	0.022	6.026	-5.173	-5.173	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.051	0.011	8.498	2.022	2.022	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.079	-0.023	10.455	2.192	2.192	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.072	0.027	13.350	0.976	0.976	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.012	0.013	16.869	-0.144	-0.144	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.951	0.971	17.598	14.497	14.497	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.000	-0.013	18.819	0.901	0.901	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.018	0.007	16.236	0.087	0.087	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.008	-0.005	14.848	-1.211	-1.211	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.016	0.008	10.386	-2.024	-2.024	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.951	0.990	12.059	22.108	22.108	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.033	0.005	11.586	-1.963	-1.963	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.089	-0.041	8.860	0.961	0.961	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.023	-0.018	10.784	2.060	2.060	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.037	-0.007	12.093	-1.572	-1.572	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.006	0.018	14.489	1.057	1.057	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.849	-0.926	16.644	-12.658	-12.658	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.032	-0.019	18.949	0.171	0.171	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.905	0.957	20.375	11.244	11.244	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.073	0.031	20.948	0.176	0.176	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.010	0.009	18.307	0.211	0.211	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.002	0.000	19.539	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.039	0.021	13.703	-0.266	-0.266	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.006	0.006	17.991	0.633	0.633	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.016	-0.009	17.496	-0.774	-0.774	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.012	0.003	17.704	-0.590	-0.590	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.010	0.007	15.768	-0.190	-0.190	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.008	16.695	-0.350	-0.350	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.002	0.006	14.917	-0.080	-0.080	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	-0.016	18.374	0.505	0.505	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.033	0.023	21.749	-0.376	-0.376	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.913	0.964	23.828	11.337	11.337	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.127	-0.086	25.907	0.449	0.449	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.884	0.933	27.706	8.707	8.707	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.042	-0.017	23.460	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.771	-0.870	27.567	-9.470	-9.470	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.813	0.868	24.935	10.997	10.997	0.000	0.000	0.000	0.000
67	A	67	ASP	0	0.041	-0.010	27.271	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.052	-0.029	30.396	0.033	0.033	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.084	-0.039	24.348	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.053	-0.011	20.659	-0.864	-0.864	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.952	0.984	26.816	8.785	8.785	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.002	0.013	29.742	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.003	0.019	24.910	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.002	-0.004	24.699	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.775	0.862	18.097	14.562	14.562	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.018	-0.018	13.727	-0.402	-0.402	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.047	0.040	16.648	0.048	0.048	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.012	-0.028	11.242	-0.626	-0.626	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.008	0.014	11.443	1.041	1.041	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.866	-0.908	6.777	-28.249	-28.249	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.023	-0.024	7.469	2.811	2.811	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.011	-0.001	6.911	-5.137	-5.137	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.040	0.032	7.323	3.777	3.777	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.026	0.003	9.822	1.854	1.854	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.061	-0.039	10.325	0.687	0.687	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.008	0.009	7.613	0.481	0.481	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.007	0.003	6.813	-0.134	-0.134	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.894	0.946	10.057	24.910	24.910	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.018	-0.003	12.707	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.826	-0.898	16.508	-14.424	-14.424	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.019	-0.008	19.047	0.090	0.090	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.009	-0.014	22.491	0.173	0.173	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.776	-0.887	25.182	-9.999	-9.999	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.003	0.001	28.409	0.075	0.075	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.020	0.009	31.559	0.193	0.193	0.000	0.000	0.000	0.000
100	A	101	ASP	0	-0.079	-0.071	32.736	0.377	0.377	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.115	-0.064	34.596	0.478	0.478	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.067	0.032	37.456	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.028	-0.005	40.427	0.023	0.023	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.897	0.956	40.833	7.550	7.550	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.082	0.034	43.586	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.070	-0.047	45.028	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.012	-0.027	46.954	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.025	-0.006	50.334	0.022	0.022	0.000	0.000	0.000	0.000
109	A	110	HIS	0	-0.008	-0.012	52.212	0.038	0.038	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.037	0.004	52.457	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.837	-0.899	55.253	-5.172	-5.172	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.052	-0.027	56.122	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.856	-0.922	59.182	-4.792	-4.792	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.049	-0.027	59.857	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.008	0.002	63.446	0.065	0.065	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.717	-0.861	66.462	-4.427	-4.427	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.035	-0.021	69.028	0.023	0.023	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.005	0.023	63.823	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.016	-0.006	64.146	0.029	0.029	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.020	0.030	63.377	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.009	-0.016	59.641	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.075	-0.051	58.720	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.838	0.903	51.891	5.821	5.821	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.031	0.015	54.906	0.021	0.021	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.043	-0.024	49.479	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.001	-0.004	49.379	0.054	0.054	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.931	-0.943	42.531	-7.250	-7.250	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.024	0.006	44.775	0.042	0.042	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.007	0.017	42.711	0.105	0.105	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.088	-0.048	38.590	-0.210	-0.210	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.732	-0.867	36.674	-8.174	-8.174	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.111	-0.070	33.518	-0.166	-0.166	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.676	-0.784	32.115	-9.502	-9.502	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.039	-0.042	28.990	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.067	-0.026	30.495	-0.131	-0.131	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.013	-0.025	31.237	0.156	0.156	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.058	-0.014	31.747	0.340	0.340	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.056	0.057	34.516	0.060	0.060	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.023	-0.014	35.944	0.139	0.139	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.027	-0.011	36.931	-0.257	-0.257	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.048	-0.036	40.468	0.112	0.112	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.009	-0.011	43.124	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.009	-0.001	47.160	0.054	0.054	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.009	0.027	50.818	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.028	0.014	54.321	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.020	-0.018	56.281	0.065	0.065	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.025	-0.016	58.696	0.152	0.152	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.865	-0.939	61.542	-4.895	-4.895	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.039	-0.019	63.049	0.073	0.073	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.018	0.000	59.068	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.088	0.069	57.050	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.051	-0.047	50.165	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.901	-0.946	50.199	-6.002	-6.002	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.000	-0.002	44.586	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.788	0.885	45.166	6.396	6.396	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.001	-0.005	39.094	-0.119	-0.119	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.903	0.968	37.299	7.917	7.917	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.005	-0.013	36.357	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.895	-0.958	33.126	-8.753	-8.753	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.015	0.003	33.089	-0.267	-0.267	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.037	-0.034	35.633	0.095	0.095	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.864	0.940	37.562	7.766	7.766	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.031	0.022	41.182	0.011	0.011	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.031	0.002	43.865	0.023	0.023	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.779	-0.874	47.583	-6.240	-6.240	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.013	0.027	50.963	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.011	-0.007	54.420	0.027	0.027	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.026	0.019	56.931	0.019	0.019	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.924	-0.963	58.307	-5.345	-5.345	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.863	0.934	61.935	4.813	4.813	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.035	-0.020	65.608	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.003	-0.003	65.020	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.794	-0.870	68.614	-4.233	-4.233	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.790	0.900	71.150	4.205	4.205	0.000	0.000	0.000	0.000
175	A	176	GLU	0	-0.004	-0.006	72.227	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.115	-0.068	73.144	0.046	0.046	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.089	-0.053	67.590	0.041	0.041	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.068	0.036	69.862	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.891	0.943	66.056	4.584	4.584	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.031	0.019	63.358	0.033	0.033	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.029	-0.008	61.188	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.023	-0.003	58.039	0.039	0.039	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.858	-0.914	54.250	-5.781	-5.781	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.034	-0.020	50.058	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.012	-0.014	49.417	-0.100	-0.100	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.002	-0.015	44.361	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.960	-0.982	43.807	-6.905	-6.905	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.726	-0.851	38.323	-8.222	-8.222	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.039	-0.034	38.269	0.137	0.137	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.038	-0.015	36.438	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.945	-0.983	37.051	-8.116	-8.116	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.113	-0.038	38.740	0.206	0.206	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.019	0.011	41.111	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.850	0.928	38.602	8.200	8.200	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.044	-0.007	43.094	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.021	0.023	45.291	0.044	0.044	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.095	-0.080	46.969	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.005	0.004	50.036	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.026	0.029	52.580	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.007	-0.008	55.162	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.054	-0.042	56.932	0.129	0.129	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.027	0.010	59.404	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.832	0.900	61.908	4.822	4.822	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.007	-0.006	64.927	-0.058	-0.058	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.045	-0.028	65.682	0.056	0.056	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.753	-0.891	68.736	-4.225	-4.225	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.088	-0.033	71.784	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.030	-0.030	73.289	0.035	0.035	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.923	-0.965	75.073	-4.170	-4.170	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.115	-0.061	77.189	0.078	0.078	0.000	0.000	0.000	0.000
211	A	212	ASN	0	0.047	0.008	80.574	0.023	0.023	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.016	0.011	83.737	0.024	0.024	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.045	-0.022	86.717	0.027	0.027	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.011	-0.005	89.409	0.009	0.009	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.859	-0.897	93.167	-3.376	-3.376	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.976	-0.989	94.920	-3.183	-3.183	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.044	-0.017	96.692	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.026	-0.029	97.885	0.011	0.011	0.000	0.000	0.000	0.000
219	A	220	TYR	0	0.017	-0.012	96.970	0.016	0.016	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.020	-0.023	103.209	0.022	0.022	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.026	-0.004	106.873	0.009	0.009	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.021	-0.013	108.836	0.017	0.017	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.013	0.004	110.082	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.007	0.018	113.272	0.015	0.015	0.000	0.000	0.000	0.000
225	A	226	GLU	0	0.045	0.007	116.007	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.047	-0.045	118.308	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.061	-0.029	113.822	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	PRO	0	-0.024	-0.015	113.441	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.021	0.017	109.607	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.080	-0.049	106.272	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.021	-0.013	107.789	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.007	-0.001	103.536	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.028	-0.005	105.606	0.029	0.029	0.000	0.000	0.000	0.000
234	A	235	ILE	0	0.003	-0.020	101.595	0.016	0.016	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.933	-0.960	98.025	-3.289	-3.289	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.016	-0.004	97.009	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.015	-0.023	92.320	-0.056	-0.056	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.027	0.011	90.390	0.015	0.015	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.036	-0.020	87.310	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.789	-0.930	82.382	-3.847	-3.847	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.073	-0.031	79.991	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.754	-0.837	78.015	-4.105	-4.105	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.946	-0.979	73.056	-4.307	-4.307	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.058	-0.039	77.352	0.003	0.003	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.009	-0.010	78.316	0.028	0.028	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.043	-0.044	75.082	0.067	0.067	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.080	0.069	79.517	0.023	0.023	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-1.025	-1.017	82.058	-3.719	-3.719	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.035	-0.012	84.426	0.011	0.011	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.054	-0.028	87.484	0.036	0.036	0.000	0.000	0.000	0.000
251	A	252	TYR	0	0.030	0.013	89.916	0.013	0.013	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.070	-0.046	93.337	0.012	0.012	0.000	0.000	0.000	0.000
253	A	254	PHE	0	0.022	0.013	95.630	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.024	-0.005	94.681	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.035	-0.015	97.604	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.042	-0.043	100.507	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.005	-0.001	102.286	0.020	0.020	0.000	0.000	0.000	0.000
258	A	259	SER	0	0.056	0.055	105.079	0.033	0.033	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.007	-0.030	106.167	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.083	0.058	108.191	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	262	THR	0	0.055	0.011	105.349	0.006	0.006	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.858	0.928	101.950	3.088	3.088	0.000	0.000	0.000	0.000
263	A	264	GLN	0	-0.064	-0.031	105.594	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	265	MET	0	0.005	0.033	108.425	0.010	0.010	0.000	0.000	0.000	0.000
265	A	266	PHE	0	0.017	0.010	105.516	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.873	0.944	99.590	3.172	3.172	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.029	0.023	97.261	0.008	0.008	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.889	-0.944	95.442	-3.345	-3.345	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.011	-0.012	92.903	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.956	0.969	89.259	3.503	3.503	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.026	-0.012	91.504	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.076	0.059	94.110	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.020	-0.008	96.127	0.032	0.032	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.012	-0.001	99.656	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.037	-0.021	102.366	0.014	0.014	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.047	0.032	105.156	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.112	-0.089	105.955	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.017	0.018	108.693	0.003	0.003	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.010	-0.006	112.199	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	281	LEU	0	0.022	0.002	111.395	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.835	-0.917	115.446	-2.646	-2.646	0.000	0.000	0.000	0.000
282	A	283	HIS	0	-0.082	-0.053	117.997	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.804	-0.890	119.927	-2.617	-2.617	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.999	-0.984	116.360	-2.754	-2.754	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.083	-0.056	113.128	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.054	0.033	116.526	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.059	-0.027	112.714	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	289	HIS	0	0.050	0.023	109.375	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.870	-0.944	105.314	-3.040	-3.040	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.053	-0.014	102.057	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.829	-0.906	99.412	-3.164	-3.164	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.025	-0.033	96.452	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	GLN	0	0.003	-0.001	90.538	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.011	-0.002	90.680	0.019	0.019	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.901	0.955	85.946	3.655	3.655	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.665	-0.780	82.019	-3.826	-3.826	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.110	-0.057	82.532	0.026	0.026	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.068	0.045	78.855	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.099	-0.045	74.768	0.028	0.028	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.063	-0.049	74.859	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.006	0.002	79.236	0.012	0.012	0.000	0.000	0.000	0.000
302	A	303	ILE	0	-0.082	-0.043	81.358	0.029	0.029	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.074	-0.025	84.812	0.019	0.019	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.057	0.043	88.175	0.019	0.019	0.000	0.000	0.000	0.000
305	A	306	HIS	0	-0.045	-0.053	90.400	0.045	0.045	0.000	0.000	0.000	0.000
306	A	307	CYS	0	-0.039	0.018	94.219	0.003	0.003	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.784	0.891	97.430	3.114	3.114	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.012	0.003	101.154	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	310	ILE	0	0.017	0.014	103.731	0.016	0.016	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.011	-0.013	107.217	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.012	-0.009	109.713	0.025	0.025	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.004	0.010	113.331	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.069	-0.041	115.498	0.022	0.022	0.000	0.000	0.000	0.000
314	A	315	ASP	-1	-0.759	-0.877	118.354	-2.588	-2.588	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.070	-0.039	120.888	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.034	-0.028	123.686	0.014	0.014	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.883	-0.934	123.294	-2.602	-2.602	0.000	0.000	0.000	0.000
318	A	319	ASN	0	-0.051	-0.023	125.817	0.013	0.013	0.000	0.000	0.000	0.000
319	A	320	ALA	0	-0.019	-0.012	129.338	0.010	0.010	0.000	0.000	0.000	0.000
320	A	321	PRO	0	0.024	0.028	133.098	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.822	-0.872	135.366	-2.372	-2.372	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.027	-0.012	137.234	0.012	0.012	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.797	0.892	135.874	2.374	2.374	0.000	0.000	0.000	0.000
324	A	325	LEU	0	0.002	-0.003	142.259	0.004	0.004	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.061	-0.038	142.804	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	327	SER	0	0.018	0.004	146.671	0.010	0.010	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.895	-0.944	148.565	-2.157	-2.157	0.000	0.000	0.000	0.000
328	A	329	ASN	0	-0.014	-0.011	150.220	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	SER	0	0.037	0.024	146.378	0.004	0.004	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.915	-0.957	147.538	-2.210	-2.210	0.000	0.000	0.000	0.000
331	A	332	MET	0	-0.083	-0.047	150.174	0.014	0.014	0.000	0.000	0.000	0.000
332	A	333	VAL	0	0.022	0.026	152.705	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.883	-0.961	155.519	-2.011	-2.011	0.000	0.000	0.000	0.000
334	A	335	VAL	0	-0.016	-0.006	158.673	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	336	SER	0	0.020	0.026	161.309	0.004	0.004	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.909	-0.967	164.898	-1.901	-1.901	0.000	0.000	0.000	0.000
337	A	338	ASN	0	-0.035	-0.031	167.412	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.012	0.016	162.632	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	PRO	0	-0.023	-0.014	162.704	0.004	0.004	0.000	0.000	0.000	0.000
340	A	341	LEU	0	0.017	-0.012	161.927	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	342	GLY	0	-0.008	0.001	158.119	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	343	TYR	0	0.000	0.001	157.763	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.004	-0.010	152.507	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.023	-0.002	154.084	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	ALA	0	0.023	0.010	150.300	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.028	-0.003	146.525	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	VAL	0	0.020	-0.005	144.806	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.862	0.922	139.467	2.300	2.300	0.000	0.000	0.000	0.000
349	A	350	VAL	0	0.044	0.019	139.330	0.004	0.004	0.000	0.000	0.000	0.000
350	A	351	SER	0	-0.083	-0.042	135.447	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.772	-0.912	131.474	-2.439	-2.439	0.000	0.000	0.000	0.000
352	A	353	ASN	0	-0.102	-0.052	127.838	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	ASP	-1	-0.672	-0.799	126.777	-2.546	-2.546	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.016	-0.022	123.611	0.019	0.019	0.000	0.000	0.000	0.000
355	A	356	GLY	0	-0.072	-0.042	126.310	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	ALA	0	-0.068	-0.040	128.263	0.023	0.023	0.000	0.000	0.000	0.000
357	A	358	ASN	0	0.000	-0.031	125.782	0.034	0.034	0.000	0.000	0.000	0.000
358	A	359	GLY	0	0.117	0.096	129.534	0.011	0.011	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.871	0.932	131.408	2.403	2.403	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.025	-0.005	134.288	0.014	0.014	0.000	0.000	0.000	0.000
361	A	362	GLN	0	-0.056	-0.021	137.279	0.001	0.001	0.000	0.000	0.000	0.000
362	A	363	CYS	0	-0.023	-0.017	140.750	0.001	0.001	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.919	0.961	143.788	2.199	2.199	0.000	0.000	0.000	0.000
364	A	365	LEU	0	0.015	0.004	147.375	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	366	GLN	0	0.005	0.023	150.404	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	GLY	0	-0.029	-0.016	151.809	0.013	0.013	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.024	-0.012	154.519	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	369	VAL	0	0.017	0.005	155.249	0.011	0.011	0.000	0.000	0.000	0.000
369	A	370	PRO	0	0.000	0.006	158.558	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	371	PHE	0	0.023	0.016	155.792	0.002	0.002	0.000	0.000	0.000	0.000
371	A	372	ARG	1	0.887	0.945	153.309	2.082	2.082	0.000	0.000	0.000	0.000
372	A	373	LEU	0	0.019	0.001	146.736	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	ASN	0	-0.051	-0.031	149.764	0.010	0.010	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.850	-0.915	141.981	-2.277	-2.277	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.043	-0.030	144.602	0.015	0.015	0.000	0.000	0.000	0.000
376	A	377	GLU	-1	-0.898	-0.943	137.287	-2.348	-2.348	0.000	0.000	0.000	0.000
377	A	378	SER	0	0.005	0.004	138.660	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	379	PHE	0	-0.054	-0.025	139.969	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	380	SER	0	0.052	0.039	142.887	0.006	0.006	0.000	0.000	0.000	0.000
380	A	381	THR	0	-0.040	-0.026	145.896	0.003	0.003	0.000	0.000	0.000	0.000
381	A	382	LEU	0	-0.001	0.001	149.514	0.003	0.003	0.000	0.000	0.000	0.000
382	A	383	LEU	0	-0.026	-0.009	152.161	0.008	0.008	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.008	0.011	155.496	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	385	ASP	-1	-0.907	-0.955	158.191	-2.045	-2.045	0.000	0.000	0.000	0.000
385	A	386	GLY	0	0.010	0.012	160.267	0.005	0.005	0.000	0.000	0.000	0.000
386	A	387	ARG	1	0.881	0.940	164.030	1.915	1.915	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.017	-0.006	163.510	0.001	0.001	0.000	0.000	0.000	0.000
388	A	389	ASP	-1	-0.848	-0.913	166.408	-1.892	-1.892	0.000	0.000	0.000	0.000
389	A	390	ARG	1	0.823	0.883	167.296	1.928	1.928	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.928	-0.947	169.357	-1.857	-1.857	0.000	0.000	0.000	0.000
391	A	392	GLN	0	-0.069	-0.041	170.961	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	393	ARG	1	0.855	0.920	162.297	1.973	1.973	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.855	-0.910	164.205	-1.976	-1.976	0.000	0.000	0.000	0.000
394	A	395	MET	0	0.030	0.004	158.034	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	396	TYR	0	-0.060	-0.046	158.618	0.006	0.006	0.000	0.000	0.000	0.000
396	A	397	ASN	0	-0.028	-0.005	154.281	0.004	0.004	0.000	0.000	0.000	0.000
397	A	398	LEU	0	0.016	0.029	152.743	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	THR	0	-0.006	-0.030	148.347	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	400	ILE	0	-0.029	-0.008	145.668	0.011	0.011	0.000	0.000	0.000	0.000
400	A	401	LEU	0	-0.026	-0.018	144.581	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	402	ALA	0	0.017	-0.006	140.533	0.008	0.008	0.000	0.000	0.000	0.000
402	A	403	GLU	-1	-0.862	-0.912	138.202	-2.321	-2.321	0.000	0.000	0.000	0.000
403	A	404	ASP	-1	-0.686	-0.834	133.175	-2.420	-2.420	0.000	0.000	0.000	0.000
404	A	405	SER	0	-0.102	-0.060	133.996	0.016	0.016	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.072	0.050	130.436	-0.016	-0.016	0.000	0.000	0.000	0.000
406	A	407	TYR	0	-0.112	-0.056	128.175	0.016	0.016	0.000	0.000	0.000	0.000
407	A	408	PRO	0	-0.055	-0.039	127.922	-0.021	-0.021	0.000	0.000	0.000	0.000
408	A	409	PRO	0	0.020	0.039	131.102	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	410	LEU	0	-0.014	0.008	130.299	0.018	0.018	0.000	0.000	0.000	0.000
410	A	411	ARG	1	0.792	0.851	134.576	2.349	2.349	0.000	0.000	0.000	0.000
411	A	412	SER	0	-0.040	-0.031	137.650	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	413	SER	0	-0.015	-0.028	139.936	0.013	0.013	0.000	0.000	0.000	0.000
413	A	414	LYS	1	0.857	0.952	143.628	2.211	2.211	0.000	0.000	0.000	0.000
414	A	415	SER	0	0.029	0.002	145.573	0.010	0.010	0.000	0.000	0.000	0.000
415	A	416	PHE	0	-0.029	-0.015	148.694	-0.009	-0.009	0.000	0.000	0.000	0.000
416	A	417	ALA	0	-0.013	-0.022	151.359	0.011	0.011	0.000	0.000	0.000	0.000
417	A	418	VAL	0	0.003	0.006	155.149	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.878	0.946	157.609	2.017	2.017	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.033	-0.023	161.203	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	421	THR	0	-0.023	-0.010	163.419	0.003	0.003	0.000	0.000	0.000	0.000
421	A	422	ASP	-2	-1.768	-1.870	166.085	-3.838	-3.838	0.000	0.000	0.000	0.000

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