FMO DATABASE

FMODB ID: M2N6Z

Calculation Name: 3R6N-A-Xray549

Preferred Name:

Target Type:

Ligand Name: (4s,5s)-1,2-dithiane-4,5-diol | 2,3-dihydroxy-1,4-dithiobutane

Ligand 3-letter code: D1D | DTT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3R6N

Chain ID: A

ChEMBL ID:

UniProt ID: P15924

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	450
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6796913.184084
FMO2-HF: Nuclear repulsion	6608048.382744
FMO2-HF: Total energy	-188864.80134
FMO2-MP2: Total energy	-189407.918187

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:178:SER)

Summations of interaction energy for fragment #1(A:178: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.
-95.734	-88.435	1.137	-3.804	-4.633	-0.037

Interaction energy analysis for fragmet #1(A:178:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / 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	180	TRP	0	0.043	0.020	2.994	-11.434	-5.316	0.517	-3.144	-3.491	-0.031
4	A	181	ASP	-1	-0.732	-0.852	5.117	-29.805	-29.634	-0.001	-0.008	-0.162	0.000
8	A	185	LYS	1	0.732	0.874	2.604	44.626	45.636	0.621	-0.652	-0.980	-0.006
5	A	182	GLU	-1	-0.817	-0.909	6.255	-44.410	-44.410	0.000	0.000	0.000	0.000
6	A	183	PHE	0	0.005	0.011	7.699	-0.342	-0.342	0.000	0.000	0.000	0.000
7	A	184	THR	0	-0.001	-0.034	5.910	0.403	0.403	0.000	0.000	0.000	0.000
9	A	186	HIS	0	-0.042	-0.009	5.476	-1.343	-1.343	0.000	0.000	0.000	0.000
10	A	187	VAL	0	0.064	0.029	8.963	0.367	0.367	0.000	0.000	0.000	0.000
11	A	188	THR	0	-0.042	-0.041	6.131	1.373	1.373	0.000	0.000	0.000	0.000
12	A	189	SER	0	-0.041	-0.018	6.649	1.019	1.019	0.000	0.000	0.000	0.000
13	A	190	GLU	-1	-0.877	-0.929	8.011	-18.605	-18.605	0.000	0.000	0.000	0.000
14	A	191	CYS	0	-0.027	0.000	11.377	2.164	2.164	0.000	0.000	0.000	0.000
15	A	192	LEU	0	-0.020	-0.015	6.829	0.946	0.946	0.000	0.000	0.000	0.000
16	A	193	GLY	0	0.000	0.002	10.854	1.243	1.243	0.000	0.000	0.000	0.000
17	A	194	TRP	0	0.016	0.004	12.424	1.179	1.179	0.000	0.000	0.000	0.000
18	A	195	MET	0	-0.012	-0.004	13.059	1.381	1.381	0.000	0.000	0.000	0.000
19	A	196	ARG	1	0.850	0.901	8.140	29.590	29.590	0.000	0.000	0.000	0.000
20	A	197	GLN	0	-0.061	-0.022	15.327	0.294	0.294	0.000	0.000	0.000	0.000
21	A	198	GLN	0	-0.020	-0.013	17.790	1.339	1.339	0.000	0.000	0.000	0.000
22	A	199	ARG	1	0.844	0.912	16.519	18.062	18.062	0.000	0.000	0.000	0.000
23	A	200	ALA	0	0.014	0.008	19.205	0.691	0.691	0.000	0.000	0.000	0.000
24	A	201	GLU	-1	-0.862	-0.936	20.962	-13.013	-13.013	0.000	0.000	0.000	0.000
25	A	202	MET	0	-0.011	0.000	22.882	0.542	0.542	0.000	0.000	0.000	0.000
26	A	203	ASP	-1	-0.913	-0.947	22.355	-12.967	-12.967	0.000	0.000	0.000	0.000
27	A	204	MET	0	-0.105	-0.034	25.063	0.276	0.276	0.000	0.000	0.000	0.000
28	A	205	VAL	0	-0.026	-0.004	26.720	0.456	0.456	0.000	0.000	0.000	0.000
29	A	206	ALA	0	-0.003	0.001	29.785	0.067	0.067	0.000	0.000	0.000	0.000
30	A	207	TRP	0	0.073	0.033	30.051	0.440	0.440	0.000	0.000	0.000	0.000
31	A	208	GLY	0	-0.016	-0.022	34.801	0.105	0.105	0.000	0.000	0.000	0.000
32	A	209	VAL	0	0.042	0.011	38.617	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	210	ASP	-1	-0.819	-0.877	41.456	-7.323	-7.323	0.000	0.000	0.000	0.000
34	A	211	LEU	0	0.048	0.009	41.297	-0.189	-0.189	0.000	0.000	0.000	0.000
35	A	212	ALA	0	-0.006	0.009	42.104	-0.097	-0.097	0.000	0.000	0.000	0.000
36	A	213	SER	0	-0.028	-0.041	37.940	-0.183	-0.183	0.000	0.000	0.000	0.000
37	A	214	VAL	0	-0.006	-0.002	37.424	-0.237	-0.237	0.000	0.000	0.000	0.000
38	A	215	GLU	-1	-0.847	-0.910	37.430	-8.104	-8.104	0.000	0.000	0.000	0.000
39	A	216	GLN	0	-0.072	-0.042	36.696	-0.255	-0.255	0.000	0.000	0.000	0.000
40	A	217	HIS	0	0.009	0.001	33.355	-0.333	-0.333	0.000	0.000	0.000	0.000
41	A	218	ILE	0	-0.020	-0.002	32.968	-0.331	-0.331	0.000	0.000	0.000	0.000
42	A	219	ASN	0	-0.070	-0.053	34.082	-0.238	-0.238	0.000	0.000	0.000	0.000
43	A	220	SER	0	-0.026	-0.004	30.725	-0.248	-0.248	0.000	0.000	0.000	0.000
44	A	221	HIS	0	0.047	0.007	26.156	-0.247	-0.247	0.000	0.000	0.000	0.000
45	A	222	ARG	1	0.884	0.947	29.215	8.557	8.557	0.000	0.000	0.000	0.000
46	A	223	GLY	0	-0.008	0.000	30.103	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	224	ILE	0	0.031	0.016	23.978	-0.225	-0.225	0.000	0.000	0.000	0.000
48	A	225	HIS	0	0.019	0.034	25.364	-0.623	-0.623	0.000	0.000	0.000	0.000
49	A	226	ASN	0	0.002	-0.019	26.539	-0.260	-0.260	0.000	0.000	0.000	0.000
50	A	227	SER	0	-0.028	0.015	24.233	-0.212	-0.212	0.000	0.000	0.000	0.000
51	A	228	ILE	0	0.022	-0.003	21.203	-0.484	-0.484	0.000	0.000	0.000	0.000
52	A	229	GLY	0	0.010	0.024	22.662	-0.429	-0.429	0.000	0.000	0.000	0.000
53	A	230	ASP	-1	-0.912	-0.958	24.857	-11.394	-11.394	0.000	0.000	0.000	0.000
54	A	231	TYR	0	-0.035	-0.028	15.638	-0.156	-0.156	0.000	0.000	0.000	0.000
55	A	232	ARG	1	0.774	0.866	20.259	13.927	13.927	0.000	0.000	0.000	0.000
56	A	233	TRP	0	0.033	0.008	20.615	-0.547	-0.547	0.000	0.000	0.000	0.000
57	A	234	GLN	0	-0.040	-0.016	17.769	0.088	0.088	0.000	0.000	0.000	0.000
58	A	235	LEU	0	0.015	0.009	14.150	-0.945	-0.945	0.000	0.000	0.000	0.000
59	A	236	ASP	-1	-0.879	-0.954	16.680	-15.905	-15.905	0.000	0.000	0.000	0.000
60	A	237	LYS	1	0.910	0.951	18.785	13.533	13.533	0.000	0.000	0.000	0.000
61	A	238	ILE	0	0.059	0.032	13.155	-0.486	-0.486	0.000	0.000	0.000	0.000
62	A	239	LYS	1	0.764	0.858	13.906	16.079	16.079	0.000	0.000	0.000	0.000
63	A	240	ALA	0	-0.056	-0.006	15.122	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	241	ASP	-1	-0.916	-0.945	15.812	-16.855	-16.855	0.000	0.000	0.000	0.000
65	A	242	LEU	0	-0.084	-0.041	9.662	-1.283	-1.283	0.000	0.000	0.000	0.000
66	A	243	ARG	1	0.943	0.960	11.684	23.023	23.023	0.000	0.000	0.000	0.000
67	A	244	GLU	-1	-0.951	-0.967	6.067	-35.529	-35.529	0.000	0.000	0.000	0.000
68	A	245	LYS	1	0.986	0.978	9.351	24.035	24.035	0.000	0.000	0.000	0.000
69	A	246	SER	0	0.004	-0.008	5.921	1.019	1.019	0.000	0.000	0.000	0.000
70	A	247	ALA	0	-0.004	0.013	5.962	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	248	ILE	0	0.056	0.025	7.262	1.804	1.804	0.000	0.000	0.000	0.000
72	A	249	TYR	0	-0.014	0.000	10.584	1.701	1.701	0.000	0.000	0.000	0.000
73	A	250	GLN	0	-0.009	-0.024	5.324	0.784	0.784	0.000	0.000	0.000	0.000
74	A	251	LEU	0	-0.001	0.005	9.683	0.870	0.870	0.000	0.000	0.000	0.000
75	A	252	GLU	-1	-0.749	-0.854	11.631	-16.087	-16.087	0.000	0.000	0.000	0.000
76	A	253	GLU	-1	-0.954	-0.966	13.011	-20.707	-20.707	0.000	0.000	0.000	0.000
77	A	254	GLU	-1	-0.778	-0.873	12.156	-21.403	-21.403	0.000	0.000	0.000	0.000
78	A	255	TYR	0	0.011	-0.026	14.240	1.260	1.260	0.000	0.000	0.000	0.000
79	A	256	GLU	-1	-0.806	-0.872	16.949	-13.711	-13.711	0.000	0.000	0.000	0.000
80	A	257	ASN	0	-0.066	-0.022	16.665	1.782	1.782	0.000	0.000	0.000	0.000
81	A	258	LEU	0	-0.002	0.000	17.657	0.744	0.744	0.000	0.000	0.000	0.000
82	A	259	LEU	0	0.012	0.002	19.579	0.921	0.921	0.000	0.000	0.000	0.000
83	A	260	LYS	1	0.838	0.901	22.291	13.333	13.333	0.000	0.000	0.000	0.000
84	A	261	ALA	0	0.033	0.018	22.222	0.599	0.599	0.000	0.000	0.000	0.000
85	A	262	SER	0	0.017	-0.021	23.820	0.536	0.536	0.000	0.000	0.000	0.000
86	A	263	PHE	0	0.005	-0.003	25.512	0.568	0.568	0.000	0.000	0.000	0.000
87	A	264	GLU	-1	-0.834	-0.892	26.180	-11.593	-11.593	0.000	0.000	0.000	0.000
88	A	265	ARG	1	0.821	0.912	26.159	12.023	12.023	0.000	0.000	0.000	0.000
89	A	266	MET	0	0.012	0.001	29.220	0.404	0.404	0.000	0.000	0.000	0.000
90	A	267	ASP	-1	-0.918	-0.964	31.775	-8.925	-8.925	0.000	0.000	0.000	0.000
91	A	268	HIS	0	-0.016	-0.013	30.084	0.079	0.079	0.000	0.000	0.000	0.000
92	A	269	LEU	0	0.010	0.012	31.775	0.308	0.308	0.000	0.000	0.000	0.000
93	A	270	ARG	1	0.947	0.974	35.031	8.414	8.414	0.000	0.000	0.000	0.000
94	A	271	GLN	0	0.022	0.011	35.741	0.138	0.138	0.000	0.000	0.000	0.000
95	A	272	LEU	0	0.003	0.013	36.487	0.219	0.219	0.000	0.000	0.000	0.000
96	A	273	GLN	0	-0.018	-0.019	39.084	0.184	0.184	0.000	0.000	0.000	0.000
97	A	274	ASN	0	-0.044	-0.025	41.115	0.201	0.201	0.000	0.000	0.000	0.000
98	A	275	ILE	0	0.066	0.043	41.659	0.198	0.198	0.000	0.000	0.000	0.000
99	A	276	ILE	0	0.001	0.015	40.949	0.194	0.194	0.000	0.000	0.000	0.000
100	A	277	GLN	0	-0.021	-0.018	44.877	0.228	0.228	0.000	0.000	0.000	0.000
101	A	278	ALA	0	-0.016	0.001	47.039	0.179	0.179	0.000	0.000	0.000	0.000
102	A	279	THR	0	0.030	-0.004	47.167	0.184	0.184	0.000	0.000	0.000	0.000
103	A	280	SER	0	-0.014	-0.005	48.218	0.152	0.152	0.000	0.000	0.000	0.000
104	A	281	ARG	1	0.933	0.959	50.208	6.126	6.126	0.000	0.000	0.000	0.000
105	A	282	GLU	-1	-0.839	-0.897	52.549	-5.697	-5.697	0.000	0.000	0.000	0.000
106	A	283	ILE	0	0.003	-0.004	50.646	0.126	0.126	0.000	0.000	0.000	0.000
107	A	284	MET	0	-0.053	-0.012	54.582	0.060	0.060	0.000	0.000	0.000	0.000
108	A	285	TRP	0	0.030	0.017	56.554	0.120	0.120	0.000	0.000	0.000	0.000
109	A	286	ILE	0	-0.001	-0.009	56.248	0.123	0.123	0.000	0.000	0.000	0.000
110	A	287	ASN	0	0.031	0.014	56.682	0.100	0.100	0.000	0.000	0.000	0.000
111	A	288	ASP	-1	-0.895	-0.945	60.258	-5.245	-5.245	0.000	0.000	0.000	0.000
112	A	289	CYS	0	-0.108	-0.054	62.487	0.131	0.131	0.000	0.000	0.000	0.000
113	A	290	GLU	-1	-0.869	-0.933	61.638	-5.137	-5.137	0.000	0.000	0.000	0.000
114	A	291	GLU	-1	-0.897	-0.955	64.195	-4.861	-4.861	0.000	0.000	0.000	0.000
115	A	292	GLU	-1	-0.888	-0.928	65.992	-4.590	-4.590	0.000	0.000	0.000	0.000
116	A	293	GLU	-1	-0.853	-0.930	68.283	-4.465	-4.465	0.000	0.000	0.000	0.000
117	A	294	LEU	0	-0.075	-0.044	65.277	0.081	0.081	0.000	0.000	0.000	0.000
118	A	295	LEU	0	-0.011	-0.004	68.781	0.072	0.072	0.000	0.000	0.000	0.000
119	A	296	TYR	0	-0.014	0.010	71.636	0.104	0.104	0.000	0.000	0.000	0.000
120	A	297	ASP	-1	-0.806	-0.864	74.285	-4.046	-4.046	0.000	0.000	0.000	0.000
121	A	298	TRP	0	0.061	0.024	74.059	0.071	0.071	0.000	0.000	0.000	0.000
122	A	299	SER	0	-0.046	-0.050	79.171	0.059	0.059	0.000	0.000	0.000	0.000
123	A	300	ASP	-1	-0.843	-0.925	82.389	-3.730	-3.730	0.000	0.000	0.000	0.000
124	A	301	LYS	1	0.780	0.889	83.832	3.892	3.892	0.000	0.000	0.000	0.000
125	A	302	ASN	0	-0.024	-0.009	79.766	0.048	0.048	0.000	0.000	0.000	0.000
126	A	303	THR	0	0.049	0.011	83.603	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	304	ASN	0	-0.047	-0.003	82.251	0.040	0.040	0.000	0.000	0.000	0.000
128	A	305	ILE	0	0.005	-0.015	81.444	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	306	ALA	0	0.005	0.008	81.596	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	307	GLN	0	0.030	0.007	79.963	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	308	LYS	1	0.831	0.921	72.570	4.406	4.406	0.000	0.000	0.000	0.000
132	A	309	GLN	0	0.030	0.018	76.614	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	310	GLU	-1	-0.929	-0.945	77.129	-4.128	-4.128	0.000	0.000	0.000	0.000
134	A	311	ALA	0	0.011	-0.007	74.344	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	312	PHE	0	0.012	0.006	70.413	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	313	SER	0	-0.002	-0.011	72.045	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	314	ILE	0	-0.027	-0.005	70.687	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	315	ARG	1	0.859	0.918	66.814	4.700	4.700	0.000	0.000	0.000	0.000
139	A	316	MET	0	0.036	0.009	67.489	-0.103	-0.103	0.000	0.000	0.000	0.000
140	A	317	SER	0	-0.017	-0.014	67.463	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	318	GLN	0	-0.039	-0.028	65.025	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	319	LEU	0	-0.003	0.007	62.973	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	320	GLU	-1	-0.875	-0.936	62.602	-5.060	-5.060	0.000	0.000	0.000	0.000
144	A	321	VAL	0	-0.130	-0.051	61.321	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	322	LYS	1	0.854	0.897	56.527	5.572	5.572	0.000	0.000	0.000	0.000
146	A	323	GLU	-1	-0.883	-0.939	57.945	-5.493	-5.493	0.000	0.000	0.000	0.000
147	A	324	LYS	1	0.874	0.932	57.369	5.068	5.068	0.000	0.000	0.000	0.000
148	A	325	GLU	-1	-0.940	-0.971	55.173	-5.740	-5.740	0.000	0.000	0.000	0.000
149	A	326	LEU	0	0.056	0.029	53.491	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	327	ASN	0	-0.009	-0.006	52.585	-0.195	-0.195	0.000	0.000	0.000	0.000
151	A	328	LYS	1	0.900	0.957	51.288	5.770	5.770	0.000	0.000	0.000	0.000
152	A	329	LEU	0	0.036	0.023	47.886	-0.131	-0.131	0.000	0.000	0.000	0.000
153	A	330	LYS	1	0.858	0.908	47.848	6.482	6.482	0.000	0.000	0.000	0.000
154	A	331	GLN	0	-0.028	-0.017	47.385	-0.196	-0.196	0.000	0.000	0.000	0.000
155	A	332	GLU	-1	-0.968	-0.975	44.069	-7.250	-7.250	0.000	0.000	0.000	0.000
156	A	333	SER	0	0.024	-0.019	43.337	-0.272	-0.272	0.000	0.000	0.000	0.000
157	A	334	ASP	-1	-0.797	-0.883	42.570	-7.046	-7.046	0.000	0.000	0.000	0.000
158	A	335	GLN	0	-0.060	-0.027	39.734	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	336	LEU	0	-0.014	-0.015	38.540	-0.256	-0.256	0.000	0.000	0.000	0.000
160	A	337	VAL	0	0.015	0.020	37.737	-0.299	-0.299	0.000	0.000	0.000	0.000
161	A	338	LEU	0	-0.059	-0.021	37.986	-0.215	-0.215	0.000	0.000	0.000	0.000
162	A	339	ASN	0	-0.077	-0.041	35.367	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	340	GLN	0	-0.028	-0.008	32.776	-0.504	-0.504	0.000	0.000	0.000	0.000
164	A	341	HIS	0	0.008	0.017	32.905	-0.338	-0.338	0.000	0.000	0.000	0.000
165	A	342	PRO	0	-0.009	0.003	30.528	0.129	0.129	0.000	0.000	0.000	0.000
166	A	343	ALA	0	-0.026	-0.011	32.626	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	344	SER	0	0.003	-0.023	35.949	0.323	0.323	0.000	0.000	0.000	0.000
168	A	345	ASP	-1	-0.848	-0.927	37.166	-8.365	-8.365	0.000	0.000	0.000	0.000
169	A	346	LYS	1	0.850	0.919	36.554	8.904	8.904	0.000	0.000	0.000	0.000
170	A	347	ILE	0	0.004	0.000	39.596	0.207	0.207	0.000	0.000	0.000	0.000
171	A	348	GLU	-1	-0.913	-0.951	42.102	-7.300	-7.300	0.000	0.000	0.000	0.000
172	A	349	ALA	0	0.035	0.024	43.587	0.200	0.200	0.000	0.000	0.000	0.000
173	A	350	TYR	0	-0.023	-0.012	44.770	0.211	0.211	0.000	0.000	0.000	0.000
174	A	351	MET	0	-0.009	0.002	45.675	0.157	0.157	0.000	0.000	0.000	0.000
175	A	352	ASP	-1	-0.870	-0.929	48.007	-6.522	-6.522	0.000	0.000	0.000	0.000
176	A	353	THR	0	-0.080	-0.030	49.003	0.193	0.193	0.000	0.000	0.000	0.000
177	A	354	LEU	0	0.008	-0.001	50.834	0.163	0.163	0.000	0.000	0.000	0.000
178	A	355	GLN	0	-0.031	-0.012	52.265	0.110	0.110	0.000	0.000	0.000	0.000
179	A	356	THR	0	-0.067	-0.041	53.396	0.163	0.163	0.000	0.000	0.000	0.000
180	A	357	GLN	0	-0.007	-0.018	55.492	0.107	0.107	0.000	0.000	0.000	0.000
181	A	358	TRP	0	0.008	0.008	56.739	0.134	0.134	0.000	0.000	0.000	0.000
182	A	359	SER	0	-0.011	-0.023	58.046	0.077	0.077	0.000	0.000	0.000	0.000
183	A	360	TRP	0	-0.088	-0.051	59.853	0.156	0.156	0.000	0.000	0.000	0.000
184	A	361	ILE	0	0.060	0.030	61.187	0.115	0.115	0.000	0.000	0.000	0.000
185	A	362	LEU	0	0.031	0.021	61.313	0.122	0.122	0.000	0.000	0.000	0.000
186	A	363	GLN	0	-0.086	-0.039	63.917	0.172	0.172	0.000	0.000	0.000	0.000
187	A	364	ILE	0	0.038	0.023	65.002	0.112	0.112	0.000	0.000	0.000	0.000
188	A	365	THR	0	-0.002	-0.012	66.994	0.092	0.092	0.000	0.000	0.000	0.000
189	A	366	LYS	1	0.955	0.968	67.611	4.868	4.868	0.000	0.000	0.000	0.000
190	A	367	CYS	0	-0.111	-0.038	69.918	0.067	0.067	0.000	0.000	0.000	0.000
191	A	368	ILE	0	0.048	0.032	70.394	0.087	0.087	0.000	0.000	0.000	0.000
192	A	369	ASP	-1	-0.846	-0.923	73.694	-4.318	-4.318	0.000	0.000	0.000	0.000
193	A	370	VAL	0	-0.141	-0.065	75.372	0.085	0.085	0.000	0.000	0.000	0.000
194	A	371	HIS	0	0.002	-0.014	74.432	0.132	0.132	0.000	0.000	0.000	0.000
195	A	372	LEU	0	0.002	0.007	76.381	0.075	0.075	0.000	0.000	0.000	0.000
196	A	373	LYS	1	0.914	0.972	79.723	4.106	4.106	0.000	0.000	0.000	0.000
197	A	374	GLU	-1	-0.939	-0.988	81.002	-3.886	-3.886	0.000	0.000	0.000	0.000
198	A	375	ASN	0	0.001	-0.019	81.460	0.057	0.057	0.000	0.000	0.000	0.000
199	A	376	ALA	0	0.020	0.023	83.832	0.056	0.056	0.000	0.000	0.000	0.000
200	A	377	ALA	0	-0.023	-0.013	85.745	0.060	0.060	0.000	0.000	0.000	0.000
201	A	378	TYR	0	-0.026	-0.018	86.861	0.060	0.060	0.000	0.000	0.000	0.000
202	A	379	PHE	0	0.010	-0.008	85.020	0.056	0.056	0.000	0.000	0.000	0.000
203	A	380	GLN	0	0.031	0.016	89.792	0.036	0.036	0.000	0.000	0.000	0.000
204	A	381	PHE	0	-0.022	-0.006	91.469	0.053	0.053	0.000	0.000	0.000	0.000
205	A	382	PHE	0	-0.017	-0.018	90.965	0.045	0.045	0.000	0.000	0.000	0.000
206	A	383	GLU	-1	-0.935	-0.950	93.990	-3.436	-3.436	0.000	0.000	0.000	0.000
207	A	384	GLU	-1	-0.831	-0.909	95.815	-3.345	-3.345	0.000	0.000	0.000	0.000
208	A	385	ALA	0	-0.021	0.000	97.264	0.052	0.052	0.000	0.000	0.000	0.000
209	A	386	GLN	0	0.024	-0.005	96.693	0.019	0.019	0.000	0.000	0.000	0.000
210	A	387	SER	0	-0.010	0.013	100.096	0.055	0.055	0.000	0.000	0.000	0.000
211	A	388	THR	0	-0.010	-0.029	101.300	0.045	0.045	0.000	0.000	0.000	0.000
212	A	389	GLU	-1	-0.912	-0.968	103.012	-3.121	-3.121	0.000	0.000	0.000	0.000
213	A	390	ALA	0	-0.010	-0.004	104.516	0.040	0.040	0.000	0.000	0.000	0.000
214	A	391	TYR	0	-0.012	0.004	106.135	0.035	0.035	0.000	0.000	0.000	0.000
215	A	392	LEU	0	0.001	-0.017	106.841	0.038	0.038	0.000	0.000	0.000	0.000
216	A	393	LYS	1	0.903	0.954	108.406	3.043	3.043	0.000	0.000	0.000	0.000
217	A	394	GLY	0	0.011	0.011	110.440	0.030	0.030	0.000	0.000	0.000	0.000
218	A	395	LEU	0	-0.022	-0.013	112.031	0.033	0.033	0.000	0.000	0.000	0.000
219	A	396	GLN	0	0.006	0.002	113.585	0.052	0.052	0.000	0.000	0.000	0.000
220	A	397	ASP	-1	-0.916	-0.951	115.695	-2.727	-2.727	0.000	0.000	0.000	0.000
221	A	398	SER	0	-0.014	-0.003	116.211	0.036	0.036	0.000	0.000	0.000	0.000
222	A	399	ILE	0	0.032	0.008	116.858	0.026	0.026	0.000	0.000	0.000	0.000
223	A	400	ARG	1	0.891	0.941	118.460	2.762	2.762	0.000	0.000	0.000	0.000
224	A	401	LYS	1	0.948	0.979	121.259	2.718	2.718	0.000	0.000	0.000	0.000
225	A	402	LYS	1	0.788	0.904	120.308	2.734	2.734	0.000	0.000	0.000	0.000
226	A	403	TYR	0	-0.049	-0.058	120.784	0.021	0.021	0.000	0.000	0.000	0.000
227	A	404	PRO	0	0.025	0.027	125.523	0.001	0.001	0.000	0.000	0.000	0.000
228	A	405	CYS	0	-0.032	-0.042	127.868	0.008	0.008	0.000	0.000	0.000	0.000
229	A	406	ASP	-1	-0.820	-0.922	130.556	-2.427	-2.427	0.000	0.000	0.000	0.000
230	A	407	LYS	1	0.851	0.896	134.210	2.354	2.354	0.000	0.000	0.000	0.000
231	A	408	ASN	0	-0.044	-0.014	137.345	0.029	0.029	0.000	0.000	0.000	0.000
232	A	409	MET	0	-0.023	0.031	131.478	0.004	0.004	0.000	0.000	0.000	0.000
233	A	410	PRO	0	0.014	0.008	136.535	0.009	0.009	0.000	0.000	0.000	0.000
234	A	411	LEU	0	0.050	0.010	136.498	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	412	GLN	0	-0.071	-0.048	134.900	0.002	0.002	0.000	0.000	0.000	0.000
236	A	413	HIS	0	0.078	0.034	131.236	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	414	LEU	0	0.024	0.019	131.523	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	415	LEU	0	-0.017	-0.012	130.648	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	416	GLU	-1	-0.928	-0.950	129.604	-2.489	-2.489	0.000	0.000	0.000	0.000
240	A	417	GLN	0	0.063	0.013	126.758	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	418	ILE	0	-0.021	-0.008	125.906	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	419	LYS	1	0.912	0.961	125.050	2.503	2.503	0.000	0.000	0.000	0.000
243	A	420	GLU	-1	-0.894	-0.932	122.659	-2.683	-2.683	0.000	0.000	0.000	0.000
244	A	421	LEU	0	0.023	0.018	121.278	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	422	GLU	-1	-0.844	-0.916	120.642	-2.661	-2.661	0.000	0.000	0.000	0.000
246	A	423	LYS	1	0.967	0.979	118.353	2.679	2.679	0.000	0.000	0.000	0.000
247	A	424	GLU	-1	-0.844	-0.891	116.728	-2.811	-2.811	0.000	0.000	0.000	0.000
248	A	425	ARG	1	0.873	0.948	115.697	2.759	2.759	0.000	0.000	0.000	0.000
249	A	426	GLU	-1	-0.934	-0.965	114.415	-2.829	-2.829	0.000	0.000	0.000	0.000
250	A	427	LYS	1	1.013	1.017	111.802	2.817	2.817	0.000	0.000	0.000	0.000
251	A	428	ILE	0	-0.019	-0.003	110.766	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	429	LEU	0	-0.047	-0.031	110.545	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	430	GLU	-1	-0.929	-0.961	107.640	-3.027	-3.027	0.000	0.000	0.000	0.000
254	A	431	TYR	0	0.036	0.004	106.210	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	432	LYS	1	0.961	0.999	105.822	2.976	2.976	0.000	0.000	0.000	0.000
256	A	433	ARG	1	0.893	0.948	103.106	3.071	3.071	0.000	0.000	0.000	0.000
257	A	434	GLN	0	0.029	0.022	101.621	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	435	VAL	0	0.042	0.012	101.051	-0.036	-0.036	0.000	0.000	0.000	0.000
259	A	436	GLN	0	-0.012	-0.003	99.704	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	437	ASN	0	-0.018	-0.018	97.473	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	438	LEU	0	0.018	0.017	96.580	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	439	VAL	0	0.026	0.012	96.857	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	440	ASN	0	-0.033	-0.014	95.135	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	441	LYS	1	0.818	0.905	92.575	3.425	3.425	0.000	0.000	0.000	0.000
265	A	442	SER	0	0.027	0.002	91.929	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	443	LYS	1	0.871	0.934	92.181	3.356	3.356	0.000	0.000	0.000	0.000
267	A	444	LYS	1	0.916	0.954	87.867	3.628	3.628	0.000	0.000	0.000	0.000
268	A	445	ILE	0	-0.049	0.007	87.286	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	446	VAL	0	0.060	0.029	82.372	0.013	0.013	0.000	0.000	0.000	0.000
270	A	447	GLN	0	-0.041	-0.036	84.612	0.079	0.079	0.000	0.000	0.000	0.000
271	A	448	LEU	0	0.043	0.017	83.270	-0.043	-0.043	0.000	0.000	0.000	0.000
272	A	449	LYS	1	0.876	0.928	83.791	3.589	3.589	0.000	0.000	0.000	0.000
273	A	450	PRO	0	-0.015	-0.020	83.540	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	451	ARG	1	0.861	0.915	75.772	4.179	4.179	0.000	0.000	0.000	0.000
275	A	452	ASN	0	0.005	0.015	79.837	-0.076	-0.076	0.000	0.000	0.000	0.000
276	A	453	PRO	0	0.043	0.042	78.740	0.044	0.044	0.000	0.000	0.000	0.000
277	A	454	ASP	-1	-0.843	-0.923	81.214	-3.835	-3.835	0.000	0.000	0.000	0.000
278	A	455	TYR	0	-0.013	0.014	84.521	0.054	0.054	0.000	0.000	0.000	0.000
279	A	456	ARG	1	0.879	0.931	82.922	3.842	3.842	0.000	0.000	0.000	0.000
280	A	457	SER	0	-0.029	-0.023	87.693	0.058	0.058	0.000	0.000	0.000	0.000
281	A	458	ASN	0	-0.002	0.000	88.780	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	459	LYS	1	0.979	1.004	88.302	3.636	3.636	0.000	0.000	0.000	0.000
283	A	460	PRO	0	0.036	0.022	83.902	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	461	ILE	0	0.009	-0.003	81.777	0.027	0.027	0.000	0.000	0.000	0.000
285	A	462	ILE	0	0.034	0.019	81.267	-0.050	-0.050	0.000	0.000	0.000	0.000
286	A	463	LEU	0	-0.011	-0.012	76.289	0.020	0.020	0.000	0.000	0.000	0.000
287	A	464	ARG	1	0.949	0.979	76.723	4.114	4.114	0.000	0.000	0.000	0.000
288	A	465	ALA	0	0.046	0.037	71.582	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	466	LEU	0	-0.050	-0.035	72.844	0.034	0.034	0.000	0.000	0.000	0.000
290	A	467	CYS	0	-0.028	-0.021	67.761	0.004	0.004	0.000	0.000	0.000	0.000
291	A	468	ASP	-1	-0.810	-0.880	64.792	-4.875	-4.875	0.000	0.000	0.000	0.000
292	A	469	TYR	0	0.003	0.001	63.858	-0.059	-0.059	0.000	0.000	0.000	0.000
293	A	470	LYS	1	0.964	0.968	58.449	5.510	5.510	0.000	0.000	0.000	0.000
294	A	471	GLN	0	-0.013	-0.012	59.460	0.028	0.028	0.000	0.000	0.000	0.000
295	A	472	ASP	-1	-0.836	-0.920	56.042	-5.737	-5.737	0.000	0.000	0.000	0.000
296	A	473	GLN	0	-0.016	-0.004	56.353	0.125	0.125	0.000	0.000	0.000	0.000
297	A	474	LYS	1	0.843	0.938	60.430	5.065	5.065	0.000	0.000	0.000	0.000
298	A	475	ILE	0	-0.040	-0.032	63.225	-0.061	-0.061	0.000	0.000	0.000	0.000
299	A	476	VAL	0	0.013	0.014	65.065	0.064	0.064	0.000	0.000	0.000	0.000
300	A	477	HIS	1	0.833	0.888	65.047	4.811	4.811	0.000	0.000	0.000	0.000
301	A	478	LYS	1	0.939	0.975	69.008	4.586	4.586	0.000	0.000	0.000	0.000
302	A	479	GLY	0	-0.055	-0.035	71.241	0.009	0.009	0.000	0.000	0.000	0.000
303	A	480	ASP	-1	-0.836	-0.908	70.768	-4.545	-4.545	0.000	0.000	0.000	0.000
304	A	481	GLU	-1	-0.982	-0.991	74.149	-4.012	-4.012	0.000	0.000	0.000	0.000
305	A	482	CYS	0	-0.040	-0.027	73.555	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	483	ILE	0	-0.022	-0.017	76.486	0.074	0.074	0.000	0.000	0.000	0.000
307	A	484	LEU	0	-0.004	-0.002	76.793	-0.061	-0.061	0.000	0.000	0.000	0.000
308	A	485	LYS	1	0.773	0.867	75.169	4.365	4.365	0.000	0.000	0.000	0.000
309	A	486	ASP	-1	-0.860	-0.924	75.066	-4.231	-4.231	0.000	0.000	0.000	0.000
310	A	487	ASN	0	-0.009	-0.013	75.756	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	488	ASN	0	-0.051	-0.047	76.759	0.070	0.070	0.000	0.000	0.000	0.000
312	A	489	GLU	-1	-0.882	-0.896	70.941	-4.556	-4.556	0.000	0.000	0.000	0.000
313	A	490	ARG	1	0.867	0.891	74.334	4.140	4.140	0.000	0.000	0.000	0.000
314	A	491	SER	0	0.025	0.024	69.641	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	492	LYS	1	0.900	0.950	63.917	4.982	4.982	0.000	0.000	0.000	0.000
316	A	493	TRP	0	0.027	0.012	70.586	0.066	0.066	0.000	0.000	0.000	0.000
317	A	494	TYR	0	-0.044	-0.018	69.850	-0.094	-0.094	0.000	0.000	0.000	0.000
318	A	495	VAL	0	0.014	-0.004	72.193	0.090	0.090	0.000	0.000	0.000	0.000
319	A	496	THR	0	0.004	0.006	72.399	-0.051	-0.051	0.000	0.000	0.000	0.000
320	A	497	GLY	0	-0.008	0.019	73.880	0.048	0.048	0.000	0.000	0.000	0.000
321	A	498	PRO	0	0.089	0.040	71.747	-0.051	-0.051	0.000	0.000	0.000	0.000
322	A	499	GLY	0	-0.020	-0.022	71.702	0.044	0.044	0.000	0.000	0.000	0.000
323	A	500	GLY	0	-0.002	-0.010	72.344	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	501	VAL	0	-0.022	-0.008	67.329	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	502	ASP	-1	-0.743	-0.845	70.720	-4.408	-4.408	0.000	0.000	0.000	0.000
326	A	503	MET	0	-0.066	-0.038	67.038	-0.128	-0.128	0.000	0.000	0.000	0.000
327	A	504	LEU	0	0.038	0.024	66.422	0.069	0.069	0.000	0.000	0.000	0.000
328	A	505	VAL	0	0.011	0.007	66.735	-0.096	-0.096	0.000	0.000	0.000	0.000
329	A	506	PRO	0	0.034	0.013	66.331	0.073	0.073	0.000	0.000	0.000	0.000
330	A	507	SER	0	-0.019	-0.007	69.403	0.026	0.026	0.000	0.000	0.000	0.000
331	A	508	VAL	0	0.070	0.049	70.000	0.063	0.063	0.000	0.000	0.000	0.000
332	A	509	GLY	0	0.059	0.032	70.402	0.028	0.028	0.000	0.000	0.000	0.000
333	A	510	LEU	0	-0.024	0.005	71.284	0.024	0.024	0.000	0.000	0.000	0.000
334	A	511	ILE	0	0.015	0.012	74.667	0.043	0.043	0.000	0.000	0.000	0.000
335	A	512	ILE	0	0.029	0.019	78.304	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	513	PRO	0	-0.035	-0.010	80.793	0.044	0.044	0.000	0.000	0.000	0.000
337	A	514	PRO	0	-0.003	0.023	83.492	0.029	0.029	0.000	0.000	0.000	0.000
338	A	515	PRO	0	-0.002	-0.006	86.605	-0.024	-0.024	0.000	0.000	0.000	0.000
339	A	516	ASN	0	0.030	0.000	89.012	0.025	0.025	0.000	0.000	0.000	0.000
340	A	517	PRO	0	0.017	0.006	90.523	0.031	0.031	0.000	0.000	0.000	0.000
341	A	518	LEU	0	0.019	0.002	91.721	0.039	0.039	0.000	0.000	0.000	0.000
342	A	519	ALA	0	0.016	0.012	92.672	0.028	0.028	0.000	0.000	0.000	0.000
343	A	520	VAL	0	-0.023	-0.013	93.811	0.034	0.034	0.000	0.000	0.000	0.000
344	A	521	ASP	-1	-0.863	-0.920	96.368	-3.298	-3.298	0.000	0.000	0.000	0.000
345	A	522	LEU	0	-0.018	0.000	97.347	0.042	0.042	0.000	0.000	0.000	0.000
346	A	523	SER	0	-0.031	-0.019	98.060	0.025	0.025	0.000	0.000	0.000	0.000
347	A	524	CYS	0	0.003	0.010	99.990	0.039	0.039	0.000	0.000	0.000	0.000
348	A	525	LYS	1	0.963	0.984	102.468	3.170	3.170	0.000	0.000	0.000	0.000
349	A	526	ILE	0	-0.028	-0.019	100.856	0.038	0.038	0.000	0.000	0.000	0.000
350	A	527	GLU	-1	-0.905	-0.959	103.713	-3.138	-3.138	0.000	0.000	0.000	0.000
351	A	528	GLN	0	-0.012	-0.014	105.780	0.032	0.032	0.000	0.000	0.000	0.000
352	A	529	TYR	0	-0.029	-0.020	106.367	0.050	0.050	0.000	0.000	0.000	0.000
353	A	530	TYR	0	-0.025	-0.010	107.923	0.027	0.027	0.000	0.000	0.000	0.000
354	A	531	GLU	-1	-0.887	-0.952	109.692	-2.925	-2.925	0.000	0.000	0.000	0.000
355	A	532	ALA	0	-0.054	-0.016	112.084	0.035	0.035	0.000	0.000	0.000	0.000
356	A	533	ILE	0	-0.009	-0.006	112.042	0.035	0.035	0.000	0.000	0.000	0.000
357	A	534	LEU	0	-0.029	-0.003	112.793	0.033	0.033	0.000	0.000	0.000	0.000
358	A	535	ALA	0	-0.009	-0.009	115.589	0.028	0.028	0.000	0.000	0.000	0.000
359	A	536	LEU	0	-0.001	0.001	117.915	0.029	0.029	0.000	0.000	0.000	0.000
360	A	537	TRP	0	-0.003	-0.018	118.157	0.026	0.026	0.000	0.000	0.000	0.000
361	A	538	ASN	0	-0.011	-0.024	118.164	0.026	0.026	0.000	0.000	0.000	0.000
362	A	539	GLN	0	-0.004	0.003	121.695	0.019	0.019	0.000	0.000	0.000	0.000
363	A	540	LEU	0	0.004	-0.006	121.888	0.027	0.027	0.000	0.000	0.000	0.000
364	A	541	TYR	0	-0.077	-0.057	123.597	0.030	0.030	0.000	0.000	0.000	0.000
365	A	542	ILE	0	0.008	0.006	125.635	0.024	0.024	0.000	0.000	0.000	0.000
366	A	543	ASN	0	-0.005	0.007	127.817	0.040	0.040	0.000	0.000	0.000	0.000
367	A	544	MET	0	0.027	0.016	126.813	0.028	0.028	0.000	0.000	0.000	0.000
368	A	545	LYS	1	0.923	0.968	127.496	2.588	2.588	0.000	0.000	0.000	0.000
369	A	546	SER	0	-0.002	-0.001	131.333	0.027	0.027	0.000	0.000	0.000	0.000
370	A	547	LEU	0	0.014	0.007	133.678	0.023	0.023	0.000	0.000	0.000	0.000
371	A	548	VAL	0	-0.007	-0.007	133.013	0.021	0.021	0.000	0.000	0.000	0.000
372	A	549	SER	0	0.001	-0.005	134.736	0.018	0.018	0.000	0.000	0.000	0.000
373	A	550	TRP	0	-0.008	0.004	137.255	0.020	0.020	0.000	0.000	0.000	0.000
374	A	551	HIS	0	0.008	-0.006	137.666	0.034	0.034	0.000	0.000	0.000	0.000
375	A	552	TYR	0	-0.006	-0.012	135.636	0.018	0.018	0.000	0.000	0.000	0.000
376	A	553	CYS	0	-0.031	-0.006	140.784	0.018	0.018	0.000	0.000	0.000	0.000
377	A	554	MET	0	-0.015	-0.004	143.389	0.025	0.025	0.000	0.000	0.000	0.000
378	A	555	ILE	0	0.046	0.029	143.914	0.020	0.020	0.000	0.000	0.000	0.000
379	A	556	ASP	-1	-0.778	-0.898	145.182	-2.236	-2.236	0.000	0.000	0.000	0.000
380	A	557	ILE	0	-0.048	-0.022	147.246	0.021	0.021	0.000	0.000	0.000	0.000
381	A	558	GLU	-1	-0.952	-0.972	149.253	-2.186	-2.186	0.000	0.000	0.000	0.000
382	A	559	LYS	1	0.798	0.890	147.798	2.241	2.241	0.000	0.000	0.000	0.000
383	A	560	ILE	0	-0.023	-0.012	150.125	0.021	0.021	0.000	0.000	0.000	0.000
384	A	561	ARG	1	0.916	0.964	153.420	2.120	2.120	0.000	0.000	0.000	0.000
385	A	562	ALA	0	-0.006	0.006	155.096	0.018	0.018	0.000	0.000	0.000	0.000
386	A	563	MET	0	-0.055	-0.001	154.747	0.008	0.008	0.000	0.000	0.000	0.000
387	A	564	THR	0	0.039	-0.003	158.286	0.008	0.008	0.000	0.000	0.000	0.000
388	A	565	ILE	0	0.072	0.035	162.074	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	566	ALA	0	0.011	-0.001	164.066	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	567	LYS	1	0.893	0.943	156.295	2.092	2.092	0.000	0.000	0.000	0.000
391	A	568	LEU	0	0.042	0.007	157.798	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	569	LYS	1	0.929	0.968	160.612	1.980	1.980	0.000	0.000	0.000	0.000
393	A	570	THR	0	-0.037	-0.003	160.917	0.009	0.009	0.000	0.000	0.000	0.000
394	A	571	MET	0	-0.076	-0.023	154.547	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	572	ARG	1	0.936	0.974	151.820	2.161	2.161	0.000	0.000	0.000	0.000
396	A	573	GLN	0	-0.003	-0.010	156.212	0.004	0.004	0.000	0.000	0.000	0.000
397	A	574	GLU	-1	-0.902	-0.961	151.367	-2.174	-2.174	0.000	0.000	0.000	0.000
398	A	575	ASP	-1	-0.844	-0.922	151.433	-2.164	-2.164	0.000	0.000	0.000	0.000
399	A	576	TYR	0	0.002	-0.014	151.432	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	577	MET	0	0.025	0.027	151.509	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	578	LYS	1	0.839	0.915	143.682	2.262	2.262	0.000	0.000	0.000	0.000
402	A	579	THR	0	-0.012	-0.007	147.469	-0.015	-0.015	0.000	0.000	0.000	0.000
403	A	580	ILE	0	-0.008	-0.008	148.137	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	581	ALA	0	0.049	0.031	145.378	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	582	ASP	-1	-0.847	-0.903	143.375	-2.294	-2.294	0.000	0.000	0.000	0.000
406	A	583	LEU	0	0.014	0.008	142.936	-0.018	-0.018	0.000	0.000	0.000	0.000
407	A	584	GLU	-1	-0.930	-0.976	143.643	-2.248	-2.248	0.000	0.000	0.000	0.000
408	A	585	LEU	0	-0.047	-0.009	139.214	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	586	HIS	0	0.021	0.001	139.054	-0.033	-0.033	0.000	0.000	0.000	0.000
410	A	587	TYR	0	0.007	-0.030	139.236	-0.019	-0.019	0.000	0.000	0.000	0.000
411	A	588	GLN	0	-0.010	0.003	137.695	-0.024	-0.024	0.000	0.000	0.000	0.000
412	A	589	GLU	-1	-0.793	-0.863	132.964	-2.503	-2.503	0.000	0.000	0.000	0.000
413	A	590	PHE	0	-0.028	-0.020	134.951	-0.017	-0.017	0.000	0.000	0.000	0.000
414	A	591	ILE	0	-0.017	-0.012	136.021	-0.016	-0.016	0.000	0.000	0.000	0.000
415	A	592	ARG	1	0.785	0.862	129.228	2.496	2.496	0.000	0.000	0.000	0.000
416	A	593	ASN	0	-0.054	-0.024	130.759	-0.044	-0.044	0.000	0.000	0.000	0.000
417	A	594	SER	0	0.001	-0.008	131.598	-0.017	-0.017	0.000	0.000	0.000	0.000
418	A	595	GLN	0	-0.070	-0.026	130.136	0.008	0.008	0.000	0.000	0.000	0.000
419	A	596	GLY	0	-0.012	-0.013	128.621	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	597	SER	0	-0.012	-0.002	128.434	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	598	GLU	-1	-0.833	-0.907	127.283	-2.577	-2.577	0.000	0.000	0.000	0.000
422	A	599	MET	0	-0.066	-0.010	131.289	0.007	0.007	0.000	0.000	0.000	0.000
423	A	600	PHE	0	-0.038	-0.028	133.915	0.025	0.025	0.000	0.000	0.000	0.000
424	A	601	GLY	0	0.065	0.038	136.521	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	602	ASP	-1	-0.908	-0.974	138.185	-2.364	-2.364	0.000	0.000	0.000	0.000
426	A	603	ASP	-1	-0.906	-0.953	140.490	-2.270	-2.270	0.000	0.000	0.000	0.000
427	A	604	ASP	-1	-0.799	-0.893	139.834	-2.325	-2.325	0.000	0.000	0.000	0.000
428	A	605	LYS	1	0.900	0.954	134.762	2.439	2.439	0.000	0.000	0.000	0.000
429	A	606	ARG	1	0.937	0.973	141.761	2.303	2.303	0.000	0.000	0.000	0.000
430	A	607	LYS	1	0.950	0.990	145.314	2.211	2.211	0.000	0.000	0.000	0.000
431	A	608	ILE	0	0.012	0.010	141.406	0.017	0.017	0.000	0.000	0.000	0.000
432	A	609	GLN	0	0.058	0.053	144.654	0.006	0.006	0.000	0.000	0.000	0.000
433	A	610	SER	0	-0.065	-0.048	146.237	0.017	0.017	0.000	0.000	0.000	0.000
434	A	611	GLN	0	0.006	-0.009	148.150	0.009	0.009	0.000	0.000	0.000	0.000
435	A	612	PHE	0	0.031	0.024	145.779	0.011	0.011	0.000	0.000	0.000	0.000
436	A	613	THR	0	0.002	0.001	148.628	0.014	0.014	0.000	0.000	0.000	0.000
437	A	614	ASP	-1	-0.926	-0.959	151.174	-2.122	-2.122	0.000	0.000	0.000	0.000
438	A	615	ALA	0	-0.042	-0.023	150.834	0.016	0.016	0.000	0.000	0.000	0.000
439	A	616	GLN	0	0.003	0.002	148.637	0.013	0.013	0.000	0.000	0.000	0.000
440	A	617	LYS	1	0.968	0.980	152.785	2.121	2.121	0.000	0.000	0.000	0.000
441	A	618	HIS	0	-0.019	0.015	156.068	0.020	0.020	0.000	0.000	0.000	0.000
442	A	619	TYR	0	0.029	-0.008	154.024	0.015	0.015	0.000	0.000	0.000	0.000
443	A	620	GLN	0	0.005	-0.003	156.190	0.002	0.002	0.000	0.000	0.000	0.000
444	A	621	THR	0	-0.057	-0.048	157.895	0.016	0.016	0.000	0.000	0.000	0.000
445	A	622	LEU	0	-0.043	-0.030	158.695	0.016	0.016	0.000	0.000	0.000	0.000
446	A	623	VAL	0	-0.040	-0.016	156.715	0.008	0.008	0.000	0.000	0.000	0.000
447	A	624	ILE	0	-0.033	-0.023	160.110	0.006	0.006	0.000	0.000	0.000	0.000
448	A	625	GLN	0	-0.031	-0.012	163.144	0.022	0.022	0.000	0.000	0.000	0.000
449	A	626	LEU	0	-0.069	-0.024	160.241	0.006	0.006	0.000	0.000	0.000	0.000
450	A	627	PRO	-1	-0.964	-0.961	164.394	-1.945	-1.945	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:178:SER)