FMO DATABASE

FMODB ID: 5G2VZ

Calculation Name: 7PC8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7PC8

Chain ID: A

ChEMBL ID:

UniProt ID:

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	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6887048.20588
FMO2-HF: Nuclear repulsion	6723400.778861
FMO2-HF: Total energy	-163647.427019
FMO2-MP2: Total energy	-164125.063895

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:50:SER)

Summations of interaction energy for fragment #1(A:50: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.
59.759	65.332	5.391	-4.679	-6.285	-0.039

Interaction energy analysis for fragmet #1(A:50:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.898

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	52	MET	0	0.030	0.032	3.818	3.532	4.998	-0.021	-0.514	-0.931	0.000
90	A	139	LEU	0	0.016	0.001	2.634	-4.256	-3.621	1.127	-0.550	-1.212	0.005
91	A	140	LYS	1	0.945	0.982	4.952	36.753	36.916	-0.001	-0.019	-0.143	0.000
92	A	141	ARG	1	0.984	0.977	2.668	12.534	15.117	0.871	-1.860	-1.595	-0.019
93	A	142	ALA	0	-0.016	-0.018	1.836	-13.855	-13.065	3.187	-1.930	-2.046	-0.022
94	A	143	PRO	0	0.012	0.025	3.106	8.352	8.288	0.228	0.194	-0.358	-0.003
4	A	53	GLY	0	-0.009	0.000	6.319	1.468	1.468	0.000	0.000	0.000	0.000
5	A	54	GLY	0	0.033	0.026	9.684	0.044	0.044	0.000	0.000	0.000	0.000
6	A	55	GLU	-1	-0.854	-0.925	12.443	-20.125	-20.125	0.000	0.000	0.000	0.000
7	A	56	ARG	1	0.802	0.873	12.573	21.032	21.032	0.000	0.000	0.000	0.000
8	A	57	THR	0	0.006	0.006	16.649	-0.141	-0.141	0.000	0.000	0.000	0.000
9	A	58	VAL	0	-0.024	-0.018	18.093	0.131	0.131	0.000	0.000	0.000	0.000
10	A	59	THR	0	0.021	0.016	20.699	-0.248	-0.248	0.000	0.000	0.000	0.000
11	A	60	ILE	0	-0.047	-0.016	21.074	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	61	ARG	1	0.933	0.937	24.523	9.757	9.757	0.000	0.000	0.000	0.000
13	A	62	ARG	1	0.759	0.862	27.396	9.959	9.959	0.000	0.000	0.000	0.000
14	A	63	GLN	0	-0.003	-0.012	28.380	0.578	0.578	0.000	0.000	0.000	0.000
15	A	64	THR	0	0.015	-0.009	30.970	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	65	VAL	0	-0.021	-0.007	31.061	0.159	0.159	0.000	0.000	0.000	0.000
17	A	66	GLY	0	0.032	0.024	32.059	0.026	0.026	0.000	0.000	0.000	0.000
18	A	67	GLY	0	-0.038	-0.026	27.829	-0.127	-0.127	0.000	0.000	0.000	0.000
19	A	68	PHE	0	-0.005	0.003	23.838	0.030	0.030	0.000	0.000	0.000	0.000
20	A	69	GLY	0	0.049	0.035	24.412	-0.294	-0.294	0.000	0.000	0.000	0.000
21	A	70	LEU	0	-0.014	-0.008	19.047	-0.525	-0.525	0.000	0.000	0.000	0.000
22	A	71	SER	0	-0.011	-0.009	19.662	0.577	0.577	0.000	0.000	0.000	0.000
23	A	72	ILE	0	-0.004	0.022	15.523	-0.805	-0.805	0.000	0.000	0.000	0.000
24	A	73	LYS	1	0.964	0.980	13.458	20.666	20.666	0.000	0.000	0.000	0.000
25	A	74	GLY	0	0.055	0.034	11.291	-1.135	-1.135	0.000	0.000	0.000	0.000
26	A	75	GLY	0	0.073	0.032	11.257	1.581	1.581	0.000	0.000	0.000	0.000
27	A	76	ALA	0	-0.015	-0.013	11.672	-1.037	-1.037	0.000	0.000	0.000	0.000
28	A	77	GLU	-1	-0.822	-0.921	12.711	-17.054	-17.054	0.000	0.000	0.000	0.000
29	A	78	HIS	0	-0.034	-0.019	11.670	-0.557	-0.557	0.000	0.000	0.000	0.000
30	A	79	ASN	0	-0.024	-0.012	9.694	-1.989	-1.989	0.000	0.000	0.000	0.000
31	A	80	ILE	0	-0.061	-0.008	5.949	-3.380	-3.380	0.000	0.000	0.000	0.000
32	A	81	PRO	0	0.021	-0.009	5.823	2.146	2.146	0.000	0.000	0.000	0.000
33	A	82	VAL	0	0.019	0.028	8.645	-0.566	-0.566	0.000	0.000	0.000	0.000
34	A	83	VAL	0	-0.037	-0.015	9.070	-0.409	-0.409	0.000	0.000	0.000	0.000
35	A	84	VAL	0	0.028	0.010	11.519	1.393	1.393	0.000	0.000	0.000	0.000
36	A	85	SER	0	-0.082	-0.065	13.339	-0.971	-0.971	0.000	0.000	0.000	0.000
37	A	86	LYS	1	0.910	0.941	15.211	13.795	13.795	0.000	0.000	0.000	0.000
38	A	87	ILE	0	0.051	0.034	17.491	0.026	0.026	0.000	0.000	0.000	0.000
39	A	88	SER	0	-0.071	-0.044	20.900	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	89	LYS	1	0.926	0.955	24.670	10.882	10.882	0.000	0.000	0.000	0.000
41	A	90	GLU	-1	-0.739	-0.866	27.203	-10.868	-10.868	0.000	0.000	0.000	0.000
42	A	91	GLN	0	0.051	0.025	23.540	0.222	0.222	0.000	0.000	0.000	0.000
43	A	92	ARG	1	0.848	0.918	19.207	14.034	14.034	0.000	0.000	0.000	0.000
44	A	93	ALA	0	-0.011	0.010	23.991	-0.156	-0.156	0.000	0.000	0.000	0.000
45	A	94	GLU	-1	-0.865	-0.918	26.510	-10.542	-10.542	0.000	0.000	0.000	0.000
46	A	95	LEU	0	-0.032	-0.021	21.260	-0.220	-0.220	0.000	0.000	0.000	0.000
47	A	96	SER	0	-0.022	-0.015	21.541	-1.013	-1.013	0.000	0.000	0.000	0.000
48	A	97	GLY	0	-0.012	-0.005	19.900	0.209	0.209	0.000	0.000	0.000	0.000
49	A	98	LEU	0	-0.015	0.000	19.490	-0.565	-0.565	0.000	0.000	0.000	0.000
50	A	99	LEU	0	0.005	0.005	16.383	-0.820	-0.820	0.000	0.000	0.000	0.000
51	A	100	PHE	0	-0.041	-0.027	13.517	0.604	0.604	0.000	0.000	0.000	0.000
52	A	101	ILE	0	-0.017	-0.007	13.099	-0.349	-0.349	0.000	0.000	0.000	0.000
53	A	102	GLY	0	0.017	0.004	9.756	-0.875	-0.875	0.000	0.000	0.000	0.000
54	A	103	ASP	-1	-0.722	-0.835	9.082	-23.881	-23.881	0.000	0.000	0.000	0.000
55	A	104	ALA	0	-0.011	-0.006	7.874	1.111	1.111	0.000	0.000	0.000	0.000
56	A	105	ILE	0	0.020	-0.005	9.996	0.564	0.564	0.000	0.000	0.000	0.000
57	A	106	LEU	0	-0.068	-0.030	9.272	-0.680	-0.680	0.000	0.000	0.000	0.000
58	A	107	GLN	0	-0.003	-0.019	12.832	1.059	1.059	0.000	0.000	0.000	0.000
59	A	108	ILE	0	0.011	0.010	16.642	-0.156	-0.156	0.000	0.000	0.000	0.000
60	A	109	ASN	0	0.033	0.010	19.811	0.092	0.092	0.000	0.000	0.000	0.000
61	A	110	GLY	0	0.043	0.034	21.061	0.450	0.450	0.000	0.000	0.000	0.000
62	A	111	ILE	0	0.000	0.010	19.951	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	112	ASN	0	0.028	0.004	14.578	-1.446	-1.446	0.000	0.000	0.000	0.000
64	A	113	VAL	0	0.041	0.008	14.462	0.331	0.331	0.000	0.000	0.000	0.000
65	A	114	ARG	1	0.825	0.902	10.328	20.040	20.040	0.000	0.000	0.000	0.000
66	A	115	LYS	1	0.884	0.939	8.913	22.299	22.299	0.000	0.000	0.000	0.000
67	A	116	CYS	0	0.017	0.040	13.222	0.615	0.615	0.000	0.000	0.000	0.000
68	A	117	ARG	1	0.914	0.964	14.119	13.995	13.995	0.000	0.000	0.000	0.000
69	A	118	HIS	0	-0.043	-0.038	15.581	0.857	0.857	0.000	0.000	0.000	0.000
70	A	119	GLU	-1	-0.858	-0.949	17.068	-12.904	-12.904	0.000	0.000	0.000	0.000
71	A	120	GLU	-1	-0.871	-0.926	18.638	-13.809	-13.809	0.000	0.000	0.000	0.000
72	A	121	VAL	0	0.006	0.003	15.390	0.355	0.355	0.000	0.000	0.000	0.000
73	A	122	VAL	0	-0.017	-0.008	18.781	0.368	0.368	0.000	0.000	0.000	0.000
74	A	123	GLN	0	-0.005	-0.002	21.381	0.476	0.476	0.000	0.000	0.000	0.000
75	A	124	VAL	0	-0.021	-0.009	21.129	0.454	0.454	0.000	0.000	0.000	0.000
76	A	125	LEU	0	-0.009	-0.011	18.981	0.298	0.298	0.000	0.000	0.000	0.000
77	A	126	ARG	1	0.908	0.958	23.324	11.671	11.671	0.000	0.000	0.000	0.000
78	A	127	ASN	0	-0.012	0.003	26.456	0.579	0.579	0.000	0.000	0.000	0.000
79	A	128	ALA	0	0.023	0.036	25.488	0.195	0.195	0.000	0.000	0.000	0.000
80	A	129	GLY	0	0.057	0.034	27.645	0.291	0.291	0.000	0.000	0.000	0.000
81	A	130	GLU	-1	-0.844	-0.902	29.427	-9.222	-9.222	0.000	0.000	0.000	0.000
82	A	131	GLU	-1	-0.869	-0.934	27.958	-10.400	-10.400	0.000	0.000	0.000	0.000
83	A	132	VAL	0	-0.051	-0.026	22.090	0.016	0.016	0.000	0.000	0.000	0.000
84	A	133	THR	0	0.005	0.010	21.911	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	134	LEU	0	-0.005	0.001	17.306	-0.241	-0.241	0.000	0.000	0.000	0.000
86	A	135	THR	0	-0.011	-0.003	15.248	0.315	0.315	0.000	0.000	0.000	0.000
87	A	136	VAL	0	-0.008	-0.007	13.081	-0.560	-0.560	0.000	0.000	0.000	0.000
88	A	137	SER	0	0.021	-0.006	9.061	-0.650	-0.650	0.000	0.000	0.000	0.000
89	A	138	PHE	0	-0.007	0.006	7.902	-1.037	-1.037	0.000	0.000	0.000	0.000
95	A	144	GLY	0	0.074	0.036	6.662	-1.551	-1.551	0.000	0.000	0.000	0.000
96	A	145	SER	0	-0.035	-0.040	9.402	-0.926	-0.926	0.000	0.000	0.000	0.000
97	A	146	ALA	0	0.002	-0.009	12.134	1.101	1.101	0.000	0.000	0.000	0.000
98	A	147	TYR	0	0.013	-0.015	14.075	1.025	1.025	0.000	0.000	0.000	0.000
99	A	148	GLY	0	0.038	0.050	15.942	0.921	0.921	0.000	0.000	0.000	0.000
100	A	149	SER	0	-0.003	-0.023	17.566	-0.377	-0.377	0.000	0.000	0.000	0.000
101	A	150	VAL	0	0.009	0.014	19.257	0.201	0.201	0.000	0.000	0.000	0.000
102	A	151	LYS	1	0.818	0.898	15.443	17.710	17.710	0.000	0.000	0.000	0.000
103	A	152	ALA	0	-0.001	-0.003	15.091	0.630	0.630	0.000	0.000	0.000	0.000
104	A	153	TYR	0	-0.028	-0.005	17.060	0.171	0.171	0.000	0.000	0.000	0.000
105	A	154	THR	0	0.029	0.005	18.720	-0.159	-0.159	0.000	0.000	0.000	0.000
106	A	155	ASN	0	-0.019	-0.007	20.070	-0.576	-0.576	0.000	0.000	0.000	0.000
107	A	156	PHE	0	-0.048	-0.023	19.900	0.542	0.542	0.000	0.000	0.000	0.000
108	A	157	ASP	-1	-0.802	-0.904	22.697	-11.534	-11.534	0.000	0.000	0.000	0.000
109	A	158	ALA	0	0.035	0.018	23.253	0.326	0.326	0.000	0.000	0.000	0.000
110	A	159	GLU	-1	-0.794	-0.879	25.214	-10.545	-10.545	0.000	0.000	0.000	0.000
111	A	160	ARG	1	0.901	0.963	28.547	10.084	10.084	0.000	0.000	0.000	0.000
112	A	161	ASP	-1	-0.755	-0.870	25.493	-11.773	-11.773	0.000	0.000	0.000	0.000
113	A	162	ALA	0	-0.006	0.002	28.623	0.307	0.307	0.000	0.000	0.000	0.000
114	A	163	LEU	0	-0.009	-0.003	30.111	0.318	0.318	0.000	0.000	0.000	0.000
115	A	164	ASN	0	-0.006	-0.001	30.893	0.571	0.571	0.000	0.000	0.000	0.000
116	A	165	ILE	0	0.031	0.012	28.664	0.241	0.241	0.000	0.000	0.000	0.000
117	A	166	GLU	-1	-0.831	-0.902	32.928	-8.404	-8.404	0.000	0.000	0.000	0.000
118	A	167	THR	0	-0.040	-0.033	35.551	0.326	0.326	0.000	0.000	0.000	0.000
119	A	168	ALA	0	0.011	0.021	35.203	0.240	0.240	0.000	0.000	0.000	0.000
120	A	169	ILE	0	-0.024	-0.020	33.666	0.174	0.174	0.000	0.000	0.000	0.000
121	A	170	LYS	1	0.817	0.885	37.895	8.335	8.335	0.000	0.000	0.000	0.000
122	A	171	THR	0	0.005	0.012	40.551	0.267	0.267	0.000	0.000	0.000	0.000
123	A	172	LYS	1	0.913	0.943	42.455	6.438	6.438	0.000	0.000	0.000	0.000
124	A	173	GLY	0	-0.034	-0.027	44.665	0.099	0.099	0.000	0.000	0.000	0.000
125	A	174	VAL	0	-0.029	0.010	38.217	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	175	ASP	-1	-0.797	-0.859	37.855	-8.448	-8.448	0.000	0.000	0.000	0.000
127	A	176	GLU	-1	-0.851	-0.953	35.924	-8.430	-8.430	0.000	0.000	0.000	0.000
128	A	177	VAL	0	-0.004	0.011	34.464	-0.372	-0.372	0.000	0.000	0.000	0.000
129	A	178	THR	0	-0.056	-0.060	33.365	-0.427	-0.427	0.000	0.000	0.000	0.000
130	A	179	ILE	0	-0.029	-0.018	31.457	-0.432	-0.432	0.000	0.000	0.000	0.000
131	A	180	VAL	0	-0.008	-0.004	29.962	-0.504	-0.504	0.000	0.000	0.000	0.000
132	A	181	ASN	0	0.013	0.023	28.898	-0.551	-0.551	0.000	0.000	0.000	0.000
133	A	182	ILE	0	-0.031	-0.003	26.822	-0.380	-0.380	0.000	0.000	0.000	0.000
134	A	183	LEU	0	-0.016	-0.014	25.402	-0.560	-0.560	0.000	0.000	0.000	0.000
135	A	184	THR	0	-0.058	-0.041	24.312	-0.547	-0.547	0.000	0.000	0.000	0.000
136	A	185	ASN	0	-0.022	0.005	23.640	-0.948	-0.948	0.000	0.000	0.000	0.000
137	A	186	ARG	1	0.808	0.872	20.857	12.770	12.770	0.000	0.000	0.000	0.000
138	A	187	SER	0	0.025	0.021	15.693	-0.113	-0.113	0.000	0.000	0.000	0.000
139	A	188	ASN	0	-0.017	-0.051	16.570	0.543	0.543	0.000	0.000	0.000	0.000
140	A	189	GLU	-1	-0.937	-0.973	12.100	-23.948	-23.948	0.000	0.000	0.000	0.000
141	A	190	GLN	0	0.058	0.036	16.683	0.792	0.792	0.000	0.000	0.000	0.000
142	A	191	ARG	1	0.819	0.905	19.272	15.769	15.769	0.000	0.000	0.000	0.000
143	A	192	GLN	0	-0.045	-0.022	18.849	1.104	1.104	0.000	0.000	0.000	0.000
144	A	193	ASP	-1	-0.889	-0.942	19.038	-15.558	-15.558	0.000	0.000	0.000	0.000
145	A	194	ILE	0	-0.046	-0.023	22.033	0.694	0.694	0.000	0.000	0.000	0.000
146	A	195	ALA	0	0.018	0.003	24.563	0.635	0.635	0.000	0.000	0.000	0.000
147	A	196	PHE	0	0.020	0.004	24.188	0.573	0.573	0.000	0.000	0.000	0.000
148	A	197	ALA	0	-0.005	-0.008	26.094	0.409	0.409	0.000	0.000	0.000	0.000
149	A	198	TYR	0	0.009	-0.009	27.889	0.499	0.499	0.000	0.000	0.000	0.000
150	A	199	GLN	0	-0.071	-0.011	29.394	0.446	0.446	0.000	0.000	0.000	0.000
151	A	200	ARG	1	0.832	0.897	26.381	11.689	11.689	0.000	0.000	0.000	0.000
152	A	201	ARG	1	0.852	0.944	31.130	10.040	10.040	0.000	0.000	0.000	0.000
153	A	202	THR	0	-0.018	-0.024	33.825	0.341	0.341	0.000	0.000	0.000	0.000
154	A	203	LYS	1	0.880	0.947	34.911	8.662	8.662	0.000	0.000	0.000	0.000
155	A	204	LYS	1	0.899	0.957	34.633	8.707	8.707	0.000	0.000	0.000	0.000
156	A	205	GLU	-1	-0.826	-0.923	29.652	-10.667	-10.667	0.000	0.000	0.000	0.000
157	A	206	LEU	0	0.023	0.023	27.189	0.237	0.237	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.047	0.015	28.772	0.223	0.223	0.000	0.000	0.000	0.000
159	A	208	SER	0	-0.003	0.001	30.738	0.360	0.360	0.000	0.000	0.000	0.000
160	A	209	ALA	0	-0.039	-0.019	33.749	0.304	0.304	0.000	0.000	0.000	0.000
161	A	210	LEU	0	0.061	0.017	30.365	0.218	0.218	0.000	0.000	0.000	0.000
162	A	211	LYS	1	0.900	0.965	34.190	8.894	8.894	0.000	0.000	0.000	0.000
163	A	212	SER	0	-0.058	-0.027	35.793	0.193	0.193	0.000	0.000	0.000	0.000
164	A	213	ALA	0	-0.013	0.008	36.570	0.187	0.187	0.000	0.000	0.000	0.000
165	A	214	LEU	0	0.016	0.015	33.073	0.015	0.015	0.000	0.000	0.000	0.000
166	A	215	SER	0	0.031	0.015	37.360	0.142	0.142	0.000	0.000	0.000	0.000
167	A	216	GLY	0	0.037	0.013	37.868	-0.100	-0.100	0.000	0.000	0.000	0.000
168	A	217	HIS	0	-0.001	-0.009	35.440	-0.300	-0.300	0.000	0.000	0.000	0.000
169	A	218	LEU	0	0.020	0.016	32.964	-0.348	-0.348	0.000	0.000	0.000	0.000
170	A	219	GLU	-1	-0.866	-0.935	32.797	-9.087	-9.087	0.000	0.000	0.000	0.000
171	A	220	THR	0	-0.049	-0.027	31.691	-0.320	-0.320	0.000	0.000	0.000	0.000
172	A	221	VAL	0	0.001	0.001	28.311	-0.387	-0.387	0.000	0.000	0.000	0.000
173	A	222	ILE	0	0.004	0.011	27.950	-0.528	-0.528	0.000	0.000	0.000	0.000
174	A	223	LEU	0	-0.009	-0.022	27.733	-0.429	-0.429	0.000	0.000	0.000	0.000
175	A	224	GLY	0	-0.030	-0.002	26.688	-0.225	-0.225	0.000	0.000	0.000	0.000
176	A	225	LEU	0	0.005	-0.009	23.104	-0.528	-0.528	0.000	0.000	0.000	0.000
177	A	226	LEU	0	0.000	0.002	22.733	-0.614	-0.614	0.000	0.000	0.000	0.000
178	A	227	LYS	1	0.863	0.972	23.040	11.367	11.367	0.000	0.000	0.000	0.000
179	A	228	THR	0	0.065	0.029	17.702	-0.537	-0.537	0.000	0.000	0.000	0.000
180	A	229	PRO	0	0.025	-0.005	15.669	0.662	0.662	0.000	0.000	0.000	0.000
181	A	230	ALA	0	0.048	0.029	17.607	0.663	0.663	0.000	0.000	0.000	0.000
182	A	231	GLN	0	0.070	0.041	19.445	0.557	0.557	0.000	0.000	0.000	0.000
183	A	232	TYR	0	-0.039	-0.003	21.950	0.678	0.678	0.000	0.000	0.000	0.000
184	A	233	ASP	-1	-0.705	-0.825	20.889	-14.061	-14.061	0.000	0.000	0.000	0.000
185	A	234	ALA	0	0.009	0.006	23.263	0.542	0.542	0.000	0.000	0.000	0.000
186	A	235	SER	0	-0.077	-0.054	24.974	0.629	0.629	0.000	0.000	0.000	0.000
187	A	236	GLU	-1	-0.840	-0.914	26.494	-10.257	-10.257	0.000	0.000	0.000	0.000
188	A	237	LEU	0	0.024	0.019	24.654	0.403	0.403	0.000	0.000	0.000	0.000
189	A	238	LYS	1	0.914	0.976	28.613	10.138	10.138	0.000	0.000	0.000	0.000
190	A	239	ALA	0	-0.112	-0.066	30.838	0.446	0.446	0.000	0.000	0.000	0.000
191	A	240	SER	0	-0.039	-0.020	31.152	0.240	0.240	0.000	0.000	0.000	0.000
192	A	241	MET	0	-0.002	0.015	29.720	0.168	0.168	0.000	0.000	0.000	0.000
193	A	242	LYS	1	0.857	0.943	33.640	9.376	9.376	0.000	0.000	0.000	0.000
194	A	243	GLY	0	0.003	0.006	36.903	0.173	0.173	0.000	0.000	0.000	0.000
195	A	244	LEU	0	-0.017	-0.015	40.368	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	245	GLY	0	0.001	0.007	41.316	0.071	0.071	0.000	0.000	0.000	0.000
197	A	246	THR	0	-0.027	-0.021	35.270	-0.086	-0.086	0.000	0.000	0.000	0.000
198	A	247	ASP	-1	-0.846	-0.887	34.250	-9.356	-9.356	0.000	0.000	0.000	0.000
199	A	248	GLU	-1	-0.829	-0.941	33.682	-8.940	-8.940	0.000	0.000	0.000	0.000
200	A	249	ASP	-1	-0.835	-0.912	32.865	-9.443	-9.443	0.000	0.000	0.000	0.000
201	A	250	SER	0	-0.071	-0.080	30.410	-0.488	-0.488	0.000	0.000	0.000	0.000
202	A	251	LEU	0	-0.018	0.003	28.892	-0.527	-0.527	0.000	0.000	0.000	0.000
203	A	252	ILE	0	0.000	-0.013	28.280	-0.540	-0.540	0.000	0.000	0.000	0.000
204	A	253	GLU	-1	-0.775	-0.847	26.327	-11.803	-11.803	0.000	0.000	0.000	0.000
205	A	254	ILE	0	-0.033	0.008	23.132	-0.658	-0.658	0.000	0.000	0.000	0.000
206	A	255	ILE	0	-0.003	-0.015	23.344	-0.705	-0.705	0.000	0.000	0.000	0.000
207	A	256	CYS	0	-0.039	-0.002	24.226	-0.191	-0.191	0.000	0.000	0.000	0.000
208	A	257	SER	0	-0.008	-0.026	22.470	-0.618	-0.618	0.000	0.000	0.000	0.000
209	A	258	ARG	1	0.738	0.853	18.962	13.741	13.741	0.000	0.000	0.000	0.000
210	A	259	THR	0	-0.028	-0.045	14.907	-0.184	-0.184	0.000	0.000	0.000	0.000
211	A	260	ASN	0	0.005	-0.029	14.907	1.276	1.276	0.000	0.000	0.000	0.000
212	A	261	GLN	0	-0.001	0.003	8.479	-0.673	-0.673	0.000	0.000	0.000	0.000
213	A	262	GLU	-1	-0.840	-0.903	13.457	-19.025	-19.025	0.000	0.000	0.000	0.000
214	A	263	LEU	0	0.045	0.021	15.907	0.726	0.726	0.000	0.000	0.000	0.000
215	A	264	GLN	0	-0.021	-0.012	15.122	1.672	1.672	0.000	0.000	0.000	0.000
216	A	265	GLU	-1	-0.845	-0.896	14.583	-18.616	-18.616	0.000	0.000	0.000	0.000
217	A	266	ILE	0	-0.022	-0.015	16.647	0.921	0.921	0.000	0.000	0.000	0.000
218	A	267	ASN	0	-0.053	-0.044	20.052	1.416	1.416	0.000	0.000	0.000	0.000
219	A	268	ARG	1	0.730	0.854	16.403	17.655	17.655	0.000	0.000	0.000	0.000
220	A	269	VAL	0	0.040	0.012	18.938	0.772	0.772	0.000	0.000	0.000	0.000
221	A	270	TYR	0	-0.047	-0.062	21.623	0.555	0.555	0.000	0.000	0.000	0.000
222	A	271	LYS	1	0.886	0.945	23.780	12.946	12.946	0.000	0.000	0.000	0.000
223	A	272	GLU	-1	-0.883	-0.935	20.980	-14.105	-14.105	0.000	0.000	0.000	0.000
224	A	273	MET	0	-0.077	-0.021	24.838	0.302	0.302	0.000	0.000	0.000	0.000
225	A	274	TYR	0	0.006	-0.020	27.193	0.422	0.422	0.000	0.000	0.000	0.000
226	A	275	LYS	1	0.847	0.928	28.131	11.116	11.116	0.000	0.000	0.000	0.000
227	A	276	THR	0	0.021	0.012	29.367	0.319	0.319	0.000	0.000	0.000	0.000
228	A	277	ASP	-1	-0.836	-0.909	26.930	-11.549	-11.549	0.000	0.000	0.000	0.000
229	A	278	LEU	0	0.074	0.038	24.310	0.356	0.356	0.000	0.000	0.000	0.000
230	A	279	GLU	-1	-0.809	-0.888	27.351	-11.046	-11.046	0.000	0.000	0.000	0.000
231	A	280	LYS	1	0.857	0.912	28.936	10.307	10.307	0.000	0.000	0.000	0.000
232	A	281	ASP	-1	-0.753	-0.839	30.996	-9.609	-9.609	0.000	0.000	0.000	0.000
233	A	282	ILE	0	0.065	0.022	27.752	0.196	0.196	0.000	0.000	0.000	0.000
234	A	283	ILE	0	-0.081	-0.022	32.059	0.274	0.274	0.000	0.000	0.000	0.000
235	A	284	SER	0	-0.070	-0.046	34.675	0.212	0.212	0.000	0.000	0.000	0.000
236	A	285	ASP	-1	-0.794	-0.875	35.037	-8.589	-8.589	0.000	0.000	0.000	0.000
237	A	286	THR	0	-0.028	-0.011	33.619	0.087	0.087	0.000	0.000	0.000	0.000
238	A	287	SER	0	-0.007	-0.017	36.675	0.136	0.136	0.000	0.000	0.000	0.000
239	A	288	GLY	0	0.023	0.007	38.187	-0.126	-0.126	0.000	0.000	0.000	0.000
240	A	289	ASP	-1	-0.862	-0.961	36.767	-8.568	-8.568	0.000	0.000	0.000	0.000
241	A	290	PHE	0	0.058	0.028	32.991	-0.312	-0.312	0.000	0.000	0.000	0.000
242	A	291	ARG	1	0.919	0.966	33.531	8.252	8.252	0.000	0.000	0.000	0.000
243	A	292	LYS	1	0.881	0.950	32.425	8.298	8.298	0.000	0.000	0.000	0.000
244	A	293	LEU	0	0.030	0.021	29.303	-0.361	-0.361	0.000	0.000	0.000	0.000
245	A	294	MET	0	0.000	0.006	29.009	-0.541	-0.541	0.000	0.000	0.000	0.000
246	A	295	VAL	0	-0.004	-0.011	27.806	-0.485	-0.485	0.000	0.000	0.000	0.000
247	A	296	ALA	0	-0.039	-0.019	26.907	-0.410	-0.410	0.000	0.000	0.000	0.000
248	A	297	LEU	0	-0.008	-0.001	24.397	-0.545	-0.545	0.000	0.000	0.000	0.000
249	A	298	ALA	0	0.028	0.005	23.104	-0.712	-0.712	0.000	0.000	0.000	0.000
250	A	299	LYS	1	0.783	0.877	22.924	11.145	11.145	0.000	0.000	0.000	0.000
251	A	300	GLY	0	0.006	0.021	19.252	-0.428	-0.428	0.000	0.000	0.000	0.000
252	A	301	ARG	1	0.903	0.951	18.046	12.930	12.930	0.000	0.000	0.000	0.000
253	A	302	ARG	1	0.856	0.939	19.073	14.969	14.969	0.000	0.000	0.000	0.000
254	A	303	ALA	0	-0.027	-0.010	18.149	-0.921	-0.921	0.000	0.000	0.000	0.000
255	A	304	GLU	-1	-0.862	-0.931	12.999	-23.062	-23.062	0.000	0.000	0.000	0.000
256	A	305	ASP	-1	-0.890	-0.971	13.636	-18.953	-18.953	0.000	0.000	0.000	0.000
257	A	306	GLY	0	-0.025	-0.005	14.448	-1.080	-1.080	0.000	0.000	0.000	0.000
258	A	307	SER	0	-0.034	-0.025	15.280	0.361	0.361	0.000	0.000	0.000	0.000
259	A	308	VAL	0	-0.010	-0.002	16.812	0.353	0.353	0.000	0.000	0.000	0.000
260	A	309	ILE	0	-0.027	-0.009	20.672	-0.081	-0.081	0.000	0.000	0.000	0.000
261	A	310	ASP	-1	-0.804	-0.899	23.074	-11.306	-11.306	0.000	0.000	0.000	0.000
262	A	311	TYR	0	0.008	-0.033	25.790	0.147	0.147	0.000	0.000	0.000	0.000
263	A	312	GLU	-1	-0.932	-0.936	28.816	-9.391	-9.391	0.000	0.000	0.000	0.000
264	A	313	LEU	0	-0.005	-0.006	25.906	0.257	0.257	0.000	0.000	0.000	0.000
265	A	314	ILE	0	-0.040	-0.026	25.109	0.090	0.090	0.000	0.000	0.000	0.000
266	A	315	ASP	-1	-0.783	-0.862	29.094	-8.792	-8.792	0.000	0.000	0.000	0.000
267	A	316	GLN	0	0.010	-0.010	32.601	0.294	0.294	0.000	0.000	0.000	0.000
268	A	317	ASP	-1	-0.715	-0.839	28.209	-11.078	-11.078	0.000	0.000	0.000	0.000
269	A	318	ALA	0	-0.021	-0.010	31.710	0.139	0.139	0.000	0.000	0.000	0.000
270	A	319	ARG	1	0.909	0.964	33.430	8.462	8.462	0.000	0.000	0.000	0.000
271	A	320	ASP	-1	-0.785	-0.867	34.141	-8.928	-8.928	0.000	0.000	0.000	0.000
272	A	321	LEU	0	-0.025	-0.024	30.976	0.152	0.152	0.000	0.000	0.000	0.000
273	A	322	TYR	0	0.022	0.019	35.522	0.199	0.199	0.000	0.000	0.000	0.000
274	A	323	ASP	-1	-0.848	-0.940	38.805	-7.648	-7.648	0.000	0.000	0.000	0.000
275	A	324	ALA	0	-0.044	-0.015	37.580	0.200	0.200	0.000	0.000	0.000	0.000
276	A	325	GLY	0	0.001	-0.002	39.702	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	326	VAL	0	0.039	0.015	40.690	0.185	0.185	0.000	0.000	0.000	0.000
278	A	327	LYS	1	0.822	0.941	42.785	7.600	7.600	0.000	0.000	0.000	0.000
279	A	328	ARG	1	0.829	0.924	42.520	7.610	7.610	0.000	0.000	0.000	0.000
280	A	329	LYS	1	0.984	0.992	46.210	6.635	6.635	0.000	0.000	0.000	0.000
281	A	330	GLY	0	-0.053	-0.026	45.304	0.014	0.014	0.000	0.000	0.000	0.000
282	A	331	THR	0	0.055	-0.002	39.066	0.016	0.016	0.000	0.000	0.000	0.000
283	A	332	ASP	-1	-0.937	-0.963	38.519	-8.350	-8.350	0.000	0.000	0.000	0.000
284	A	333	VAL	0	0.062	0.012	36.311	-0.257	-0.257	0.000	0.000	0.000	0.000
285	A	334	PRO	0	0.002	-0.004	35.195	-0.321	-0.321	0.000	0.000	0.000	0.000
286	A	335	LYS	1	0.887	0.962	33.752	8.773	8.773	0.000	0.000	0.000	0.000
287	A	336	TRP	0	-0.002	-0.016	32.831	-0.385	-0.385	0.000	0.000	0.000	0.000
288	A	337	ILE	0	-0.028	-0.014	30.389	-0.378	-0.378	0.000	0.000	0.000	0.000
289	A	338	SER	0	-0.012	0.000	29.302	-0.439	-0.439	0.000	0.000	0.000	0.000
290	A	339	ILE	0	0.008	0.015	27.950	-0.503	-0.503	0.000	0.000	0.000	0.000
291	A	340	MET	0	-0.004	-0.012	26.914	-0.570	-0.570	0.000	0.000	0.000	0.000
292	A	341	THR	0	-0.069	-0.048	25.074	-0.523	-0.523	0.000	0.000	0.000	0.000
293	A	342	GLU	-1	-0.873	-0.940	23.520	-12.232	-12.232	0.000	0.000	0.000	0.000
294	A	343	ARG	1	0.805	0.893	22.395	10.973	10.973	0.000	0.000	0.000	0.000
295	A	344	SER	0	0.052	0.040	18.206	0.232	0.232	0.000	0.000	0.000	0.000
296	A	345	VAL	0	0.028	0.009	18.385	0.726	0.726	0.000	0.000	0.000	0.000
297	A	346	PRO	0	0.002	-0.001	17.090	0.904	0.904	0.000	0.000	0.000	0.000
298	A	347	HIS	0	-0.048	-0.016	20.329	0.198	0.198	0.000	0.000	0.000	0.000
299	A	348	LEU	0	0.018	0.001	23.025	0.624	0.624	0.000	0.000	0.000	0.000
300	A	349	GLN	0	-0.039	-0.019	20.726	0.409	0.409	0.000	0.000	0.000	0.000
301	A	350	LYS	1	0.925	0.966	21.688	14.556	14.556	0.000	0.000	0.000	0.000
302	A	351	VAL	0	-0.004	0.020	27.039	0.484	0.484	0.000	0.000	0.000	0.000
303	A	352	PHE	0	0.031	-0.013	27.033	0.422	0.422	0.000	0.000	0.000	0.000
304	A	353	ASP	-1	-0.860	-0.920	28.897	-10.449	-10.449	0.000	0.000	0.000	0.000
305	A	354	ARG	1	0.792	0.887	30.988	9.453	9.453	0.000	0.000	0.000	0.000
306	A	355	TYR	0	-0.014	-0.025	32.883	0.331	0.331	0.000	0.000	0.000	0.000
307	A	356	LYS	1	0.850	0.915	32.142	10.188	10.188	0.000	0.000	0.000	0.000
308	A	357	SER	0	-0.059	-0.016	36.550	0.195	0.195	0.000	0.000	0.000	0.000
309	A	358	TYR	0	-0.110	-0.073	36.176	0.323	0.323	0.000	0.000	0.000	0.000
310	A	359	SER	0	-0.013	-0.012	38.666	0.307	0.307	0.000	0.000	0.000	0.000
311	A	360	PRO	0	-0.016	-0.003	40.501	-0.067	-0.067	0.000	0.000	0.000	0.000
312	A	361	TYR	0	-0.014	-0.009	40.537	0.095	0.095	0.000	0.000	0.000	0.000
313	A	362	ASP	-1	-0.788	-0.883	35.246	-9.204	-9.204	0.000	0.000	0.000	0.000
314	A	363	MET	0	0.048	0.034	31.616	0.104	0.104	0.000	0.000	0.000	0.000
315	A	364	LEU	0	-0.008	-0.005	31.619	0.063	0.063	0.000	0.000	0.000	0.000
316	A	365	GLU	-1	-0.797	-0.890	35.302	-7.600	-7.600	0.000	0.000	0.000	0.000
317	A	366	SER	0	-0.026	-0.020	37.392	0.286	0.286	0.000	0.000	0.000	0.000
318	A	367	ILE	0	-0.041	-0.019	33.024	0.144	0.144	0.000	0.000	0.000	0.000
319	A	368	ARG	1	0.900	0.940	36.763	8.581	8.581	0.000	0.000	0.000	0.000
320	A	369	LYS	1	0.789	0.902	40.482	7.541	7.541	0.000	0.000	0.000	0.000
321	A	370	GLU	-1	-0.884	-0.902	39.832	-7.484	-7.484	0.000	0.000	0.000	0.000
322	A	371	VAL	0	-0.055	-0.022	37.408	0.081	0.081	0.000	0.000	0.000	0.000
323	A	372	LYS	1	0.998	0.985	40.895	7.110	7.110	0.000	0.000	0.000	0.000
324	A	373	GLY	0	0.025	0.016	40.535	-0.075	-0.075	0.000	0.000	0.000	0.000
325	A	374	ASP	-1	-0.843	-0.932	36.552	-8.542	-8.542	0.000	0.000	0.000	0.000
326	A	375	LEU	0	-0.039	-0.020	35.237	-0.323	-0.323	0.000	0.000	0.000	0.000
327	A	376	GLU	-1	-0.884	-0.945	35.292	-8.355	-8.355	0.000	0.000	0.000	0.000
328	A	377	ASN	0	0.025	0.003	34.854	-0.413	-0.413	0.000	0.000	0.000	0.000
329	A	378	ALA	0	0.012	0.015	31.595	-0.348	-0.348	0.000	0.000	0.000	0.000
330	A	379	PHE	0	0.024	-0.002	30.587	-0.434	-0.434	0.000	0.000	0.000	0.000
331	A	380	LEU	0	0.010	0.006	30.968	-0.322	-0.322	0.000	0.000	0.000	0.000
332	A	381	ASN	0	-0.009	0.011	28.928	-0.442	-0.442	0.000	0.000	0.000	0.000
333	A	382	LEU	0	0.022	0.017	24.921	-0.449	-0.449	0.000	0.000	0.000	0.000
334	A	383	VAL	0	0.034	0.010	26.139	-0.490	-0.490	0.000	0.000	0.000	0.000
335	A	384	GLN	0	-0.065	-0.043	27.308	-0.227	-0.227	0.000	0.000	0.000	0.000
336	A	385	CYS	0	-0.065	-0.034	23.253	-0.485	-0.485	0.000	0.000	0.000	0.000
337	A	386	ILE	0	-0.046	-0.010	22.312	-0.820	-0.820	0.000	0.000	0.000	0.000
338	A	387	GLN	0	-0.018	-0.007	22.842	-0.275	-0.275	0.000	0.000	0.000	0.000
339	A	388	ASN	0	-0.022	-0.024	23.504	-0.641	-0.641	0.000	0.000	0.000	0.000
340	A	389	LYS	1	0.917	0.970	18.368	16.852	16.852	0.000	0.000	0.000	0.000
341	A	390	PRO	0	-0.002	-0.015	20.759	0.226	0.226	0.000	0.000	0.000	0.000
342	A	391	LEU	0	0.044	0.024	23.401	0.355	0.355	0.000	0.000	0.000	0.000
343	A	392	TYR	0	-0.003	-0.016	25.130	0.280	0.280	0.000	0.000	0.000	0.000
344	A	393	PHE	0	0.015	-0.016	21.194	0.293	0.293	0.000	0.000	0.000	0.000
345	A	394	ALA	0	0.005	0.005	26.462	0.331	0.331	0.000	0.000	0.000	0.000
346	A	395	ASP	-1	-0.765	-0.853	28.670	-9.650	-9.650	0.000	0.000	0.000	0.000
347	A	396	ARG	1	0.852	0.921	28.681	10.879	10.879	0.000	0.000	0.000	0.000
348	A	397	LEU	0	-0.019	-0.007	26.991	0.231	0.231	0.000	0.000	0.000	0.000
349	A	398	TYR	0	0.021	0.025	31.177	0.359	0.359	0.000	0.000	0.000	0.000
350	A	399	ASP	-1	-0.829	-0.916	34.232	-8.640	-8.640	0.000	0.000	0.000	0.000
351	A	400	SER	0	-0.129	-0.069	33.304	0.195	0.195	0.000	0.000	0.000	0.000
352	A	401	MET	0	-0.004	-0.010	32.682	0.072	0.072	0.000	0.000	0.000	0.000
353	A	402	LYS	1	0.823	0.926	37.332	8.582	8.582	0.000	0.000	0.000	0.000
354	A	403	GLY	0	0.011	0.019	39.724	0.208	0.208	0.000	0.000	0.000	0.000
355	A	404	LYS	1	0.930	0.957	42.445	6.770	6.770	0.000	0.000	0.000	0.000
356	A	405	GLY	0	-0.025	-0.006	42.508	0.021	0.021	0.000	0.000	0.000	0.000
357	A	406	THR	0	0.019	-0.005	36.181	-0.055	-0.055	0.000	0.000	0.000	0.000
358	A	407	ARG	1	0.887	0.942	35.408	8.665	8.665	0.000	0.000	0.000	0.000
359	A	408	ASP	-1	-0.774	-0.889	34.403	-8.943	-8.943	0.000	0.000	0.000	0.000
360	A	409	LYS	1	0.834	0.915	31.309	9.746	9.746	0.000	0.000	0.000	0.000
361	A	410	VAL	0	0.013	0.016	30.279	-0.303	-0.303	0.000	0.000	0.000	0.000
362	A	411	LEU	0	0.021	0.019	29.379	-0.435	-0.435	0.000	0.000	0.000	0.000
363	A	412	ILE	0	-0.001	-0.010	28.781	-0.425	-0.425	0.000	0.000	0.000	0.000
364	A	413	ARG	1	0.805	0.876	25.697	10.677	10.677	0.000	0.000	0.000	0.000
365	A	414	ILE	0	0.013	0.030	24.834	-0.757	-0.757	0.000	0.000	0.000	0.000
366	A	415	MET	0	-0.017	0.002	23.944	-0.624	-0.624	0.000	0.000	0.000	0.000
367	A	416	VAL	0	0.002	-0.007	23.270	-0.566	-0.566	0.000	0.000	0.000	0.000
368	A	417	SER	0	-0.059	-0.043	20.843	-0.811	-0.811	0.000	0.000	0.000	0.000
369	A	418	ARG	1	0.839	0.897	17.547	15.860	15.860	0.000	0.000	0.000	0.000
370	A	419	SER	0	0.001	0.009	19.611	-0.782	-0.782	0.000	0.000	0.000	0.000
371	A	420	GLU	-1	-0.822	-0.911	15.319	-18.432	-18.432	0.000	0.000	0.000	0.000
372	A	421	VAL	0	-0.021	-0.008	14.727	-1.660	-1.660	0.000	0.000	0.000	0.000
373	A	422	ASP	-1	-0.801	-0.880	15.961	-17.261	-17.261	0.000	0.000	0.000	0.000
374	A	423	MET	0	0.045	0.045	18.611	0.840	0.840	0.000	0.000	0.000	0.000
375	A	424	LEU	0	0.015	0.008	19.228	0.688	0.688	0.000	0.000	0.000	0.000
376	A	425	LYS	1	0.876	0.944	16.859	18.417	18.417	0.000	0.000	0.000	0.000
377	A	426	ILE	0	-0.026	0.006	22.277	0.589	0.589	0.000	0.000	0.000	0.000
378	A	427	ARG	1	0.807	0.864	24.645	12.544	12.544	0.000	0.000	0.000	0.000
379	A	428	SER	0	-0.043	-0.002	25.055	0.487	0.487	0.000	0.000	0.000	0.000
380	A	429	GLU	-1	-0.798	-0.891	25.573	-11.552	-11.552	0.000	0.000	0.000	0.000
381	A	430	PHE	0	-0.015	-0.005	28.238	0.434	0.434	0.000	0.000	0.000	0.000
382	A	431	LYS	1	0.773	0.870	30.156	9.927	9.927	0.000	0.000	0.000	0.000
383	A	432	ARG	1	0.789	0.877	26.376	11.823	11.823	0.000	0.000	0.000	0.000
384	A	433	LYS	1	0.828	0.916	32.326	9.895	9.895	0.000	0.000	0.000	0.000
385	A	434	TYR	0	0.000	-0.030	32.841	0.428	0.428	0.000	0.000	0.000	0.000
386	A	435	GLY	0	0.006	0.023	35.844	0.235	0.235	0.000	0.000	0.000	0.000
387	A	436	LYS	1	0.833	0.903	36.167	8.473	8.473	0.000	0.000	0.000	0.000
388	A	437	SER	0	0.033	-0.010	31.724	-0.131	-0.131	0.000	0.000	0.000	0.000
389	A	438	LEU	0	0.042	0.017	27.418	0.205	0.205	0.000	0.000	0.000	0.000
390	A	439	TYR	0	-0.002	-0.009	30.361	0.275	0.275	0.000	0.000	0.000	0.000
391	A	440	TYR	0	0.053	0.012	32.350	0.260	0.260	0.000	0.000	0.000	0.000
392	A	441	TYR	0	0.029	0.001	34.526	0.273	0.273	0.000	0.000	0.000	0.000
393	A	442	ILE	0	0.054	0.028	30.127	0.196	0.196	0.000	0.000	0.000	0.000
394	A	443	GLN	0	-0.034	0.005	34.705	0.306	0.306	0.000	0.000	0.000	0.000
395	A	444	GLN	0	-0.025	-0.004	37.512	0.367	0.367	0.000	0.000	0.000	0.000
396	A	445	ASP	-1	-0.772	-0.855	37.593	-8.006	-8.006	0.000	0.000	0.000	0.000
397	A	446	THR	0	-0.070	-0.035	35.195	0.055	0.055	0.000	0.000	0.000	0.000
398	A	447	LYS	1	0.841	0.891	38.178	7.932	7.932	0.000	0.000	0.000	0.000
399	A	448	GLY	0	0.035	0.015	38.507	-0.143	-0.143	0.000	0.000	0.000	0.000
400	A	449	ASP	-1	-0.811	-0.920	35.825	-8.507	-8.507	0.000	0.000	0.000	0.000
401	A	450	TYR	0	-0.043	-0.052	32.947	-0.393	-0.393	0.000	0.000	0.000	0.000
402	A	451	GLN	0	0.023	0.019	33.346	-0.311	-0.311	0.000	0.000	0.000	0.000
403	A	452	LYS	1	0.889	0.940	33.185	8.188	8.188	0.000	0.000	0.000	0.000
404	A	453	ALA	0	0.040	0.020	29.937	-0.333	-0.333	0.000	0.000	0.000	0.000
405	A	454	LEU	0	0.013	0.001	28.758	-0.486	-0.486	0.000	0.000	0.000	0.000
406	A	455	LEU	0	-0.019	-0.010	28.923	-0.323	-0.323	0.000	0.000	0.000	0.000
407	A	456	TYR	0	-0.038	-0.029	27.071	-0.259	-0.259	0.000	0.000	0.000	0.000
408	A	457	LEU	0	-0.027	-0.010	23.667	-0.510	-0.510	0.000	0.000	0.000	0.000
409	A	458	CYS	0	-0.037	0.013	24.333	-0.597	-0.597	0.000	0.000	0.000	0.000
410	A	459	GLY	0	0.033	0.021	24.904	-0.448	-0.448	0.000	0.000	0.000	0.000
411	A	460	GLY	0	-0.052	-0.032	25.940	-0.096	-0.096	0.000	0.000	0.000	0.000
412	A	461	ASP	-1	-0.804	-0.883	28.988	-9.489	-9.489	0.000	0.000	0.000	0.000
413	A	462	ASP	-2	-1.661	-1.780	28.152	-21.475	-21.475	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:SER)