FMO DATABASE

FMODB ID: JKRQ9

Calculation Name: 3DWC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-oxy cysteine | cobalt (ii) ion

Ligand 3-letter code: CSX | CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ZXC0

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	501
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10575712.303409
FMO2-HF: Nuclear repulsion	10370643.834785
FMO2-HF: Total energy	-205068.468624
FMO2-MP2: Total energy	-205655.326995

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-144.223	-131.692	6.241	-9.906	-8.864	-0.093

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.900

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	2	LYS	1	0.934	0.978	2.791	38.210	42.096	0.272	-1.920	-2.238	0.008
4	A	3	PRO	0	0.026	0.022	3.989	4.611	5.086	0.003	-0.136	-0.341	0.000
71	A	70	SER	0	-0.037	-0.019	2.458	-17.884	-16.096	1.649	-1.702	-1.734	-0.020
72	A	71	VAL	0	0.043	0.024	4.403	-4.513	-4.449	-0.001	-0.019	-0.044	0.000
74	A	73	ASP	-1	-0.891	-0.947	2.044	-111.118	-104.853	4.319	-6.123	-4.461	-0.081
75	A	74	LEU	0	-0.035	-0.008	5.302	1.145	1.198	-0.001	-0.006	-0.046	0.000
5	A	4	TYR	0	0.064	0.000	6.555	3.931	3.931	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.841	0.898	7.575	30.071	30.071	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.782	-0.847	8.942	-17.909	-17.909	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.037	0.018	10.474	2.236	2.236	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.714	-0.813	12.331	-22.467	-22.467	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.810	0.894	13.548	20.464	20.464	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.024	-0.016	14.978	1.391	1.391	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.066	0.021	16.077	1.055	1.055	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.015	0.005	17.718	1.124	1.124	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.859	0.941	19.384	15.377	15.377	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.020	0.006	20.187	0.697	0.697	0.000	0.000	0.000	0.000
16	A	15	TYR	0	-0.033	-0.024	22.426	0.522	0.522	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.904	0.951	23.265	13.180	13.180	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.023	0.009	23.943	0.281	0.281	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.085	0.033	26.823	0.425	0.425	0.000	0.000	0.000	0.000
20	A	19	HIS	0	0.011	0.006	28.327	0.449	0.449	0.000	0.000	0.000	0.000
21	A	20	MET	0	-0.050	-0.022	30.311	0.477	0.477	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.003	0.002	30.594	0.375	0.375	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.014	0.004	30.359	0.314	0.314	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.026	0.022	34.236	0.316	0.316	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.006	-0.006	36.132	0.313	0.313	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.828	-0.913	37.173	-7.961	-7.961	0.000	0.000	0.000	0.000
27	A	26	TRP	0	0.001	0.003	38.485	0.221	0.221	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.762	-0.866	40.400	-7.181	-7.181	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.029	-0.055	41.100	0.269	0.269	0.000	0.000	0.000	0.000
30	A	29	HIS	1	0.771	0.897	40.947	7.897	7.897	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.015	-0.007	44.112	0.135	0.135	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.028	-0.005	45.401	0.215	0.215	0.000	0.000	0.000	0.000
33	A	32	MET	0	-0.038	0.015	45.126	0.073	0.073	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.005	0.013	47.121	0.127	0.127	0.000	0.000	0.000	0.000
35	A	34	CYS	0	0.018	-0.012	49.564	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.958	0.957	50.241	5.691	5.691	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.004	0.019	47.400	0.007	0.007	0.000	0.000	0.000	0.000
38	A	37	SER	0	0.006	-0.002	45.753	-0.187	-0.187	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.896	-0.946	44.664	-6.803	-6.803	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.022	-0.012	43.581	-0.154	-0.154	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.775	0.872	40.012	7.443	7.443	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.040	0.014	39.909	-0.230	-0.230	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.000	0.000	39.254	-0.215	-0.215	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.005	-0.004	37.388	-0.225	-0.225	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.060	-0.031	35.432	-0.209	-0.209	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.041	0.024	34.391	-0.312	-0.312	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.911	-0.950	33.454	-9.330	-9.330	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.047	-0.024	29.151	-0.402	-0.402	0.000	0.000	0.000	0.000
49	A	48	GLN	0	-0.001	-0.016	29.658	-0.355	-0.355	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.025	0.037	29.548	-0.383	-0.383	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.022	0.010	25.310	-0.387	-0.387	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.072	-0.040	25.338	-0.541	-0.541	0.000	0.000	0.000	0.000
53	A	52	HIS	1	0.861	0.908	24.607	10.816	10.816	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.827	-0.909	24.705	-11.753	-11.753	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.150	-0.090	20.542	-0.858	-0.858	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.063	-0.034	19.765	-1.064	-1.064	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.012	-0.021	20.003	-0.661	-0.661	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.030	0.039	20.006	-0.109	-0.109	0.000	0.000	0.000	0.000
59	A	58	PRO	0	0.015	-0.012	18.840	-0.967	-0.967	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.858	0.925	13.873	17.917	17.917	0.000	0.000	0.000	0.000
61	A	60	ILE	0	0.006	0.003	14.093	-2.073	-2.073	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.940	0.974	14.069	15.641	15.641	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.016	0.013	12.454	-1.351	-1.351	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.062	-0.033	9.511	-2.809	-2.809	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.037	0.022	9.123	-3.564	-3.564	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.832	-0.915	9.943	-22.311	-22.311	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.887	-0.938	6.216	-38.350	-38.350	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.050	-0.023	5.285	-8.509	-8.509	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.813	-0.878	6.449	-26.940	-26.940	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.818	0.900	5.813	33.210	33.210	0.000	0.000	0.000	0.000
73	A	72	GLY	0	-0.020	-0.014	6.847	3.092	3.092	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.846	-0.924	8.001	-22.412	-22.412	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.901	0.952	11.553	16.105	16.105	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.032	0.013	14.741	0.226	0.226	0.000	0.000	0.000	0.000
79	A	78	GLN	0	0.047	0.026	9.253	-2.049	-2.049	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.898	0.949	10.251	25.104	25.104	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.012	0.009	12.283	0.636	0.636	0.000	0.000	0.000	0.000
82	A	81	ASN	0	0.003	-0.021	14.134	1.775	1.775	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.024	0.003	9.204	0.288	0.288	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.854	0.929	13.234	16.921	16.921	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.742	-0.843	16.167	-14.427	-14.427	0.000	0.000	0.000	0.000
86	A	85	MET	0	-0.088	-0.025	13.661	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.779	0.852	14.164	20.235	20.235	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.827	0.891	16.942	13.386	13.386	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.010	-0.015	19.948	0.689	0.689	0.000	0.000	0.000	0.000
90	A	89	TRP	0	-0.024	-0.016	17.225	0.131	0.131	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.863	-0.934	19.506	-15.236	-15.236	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.051	-0.034	21.991	0.697	0.697	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.830	-0.905	23.788	-10.961	-10.961	0.000	0.000	0.000	0.000
94	A	93	ASN	0	-0.039	-0.030	21.985	0.070	0.070	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.044	-0.018	23.240	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.036	-0.003	26.142	0.425	0.425	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.004	0.001	28.845	-0.189	-0.189	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.824	-0.899	28.512	-10.720	-10.720	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.773	-0.860	31.918	-8.306	-8.306	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.011	0.009	33.527	0.233	0.233	0.000	0.000	0.000	0.000
101	A	100	VAL	0	0.017	0.008	30.782	0.196	0.196	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.944	-0.957	34.242	-8.478	-8.478	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.718	0.789	37.154	8.533	8.533	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.833	0.909	34.754	9.241	9.241	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.007	0.017	36.371	0.159	0.159	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.008	0.002	38.899	0.230	0.230	0.000	0.000	0.000	0.000
107	A	106	LEU	0	0.001	0.008	42.005	0.203	0.203	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.017	-0.030	39.738	0.159	0.159	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.033	-0.017	41.679	0.161	0.161	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.859	0.922	43.999	6.660	6.660	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.033	0.010	45.383	0.195	0.195	0.000	0.000	0.000	0.000
112	A	111	HIS	0	0.014	0.008	45.550	0.233	0.233	0.000	0.000	0.000	0.000
113	A	112	GLN	0	-0.029	-0.017	47.525	0.133	0.133	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.023	0.020	50.301	0.124	0.124	0.000	0.000	0.000	0.000
115	A	114	TRP	0	0.023	0.019	49.388	0.102	0.102	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.928	0.975	51.188	6.306	6.306	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.026	-0.021	52.783	0.078	0.078	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.041	-0.005	54.334	0.131	0.131	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.929	0.975	51.844	6.265	6.265	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.905	-0.949	55.715	-5.380	-5.380	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.915	0.946	58.371	5.265	5.265	0.000	0.000	0.000	0.000
122	A	121	ASN	0	-0.027	-0.005	59.317	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.840	-0.910	58.819	-5.395	-5.395	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.059	0.011	52.746	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.020	-0.008	56.084	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.017	0.001	57.230	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.016	-0.020	48.161	-0.110	-0.110	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.014	0.011	51.972	-0.134	-0.134	0.000	0.000	0.000	0.000
129	A	128	PRO	0	-0.051	-0.033	52.083	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.079	0.036	47.627	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.036	-0.003	47.246	-0.182	-0.182	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.956	0.977	47.418	5.907	5.907	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.933	-0.960	45.727	-6.874	-6.874	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.031	-0.014	42.835	-0.195	-0.195	0.000	0.000	0.000	0.000
135	A	134	ILE	0	0.012	0.009	42.454	-0.214	-0.214	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.016	-0.003	42.732	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.017	0.012	38.578	-0.188	-0.188	0.000	0.000	0.000	0.000
138	A	137	PHE	0	0.008	0.000	38.115	-0.276	-0.276	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.808	0.856	37.726	6.847	6.847	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.860	-0.881	36.270	-8.565	-8.565	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.766	-0.872	33.184	-9.640	-9.640	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.041	0.013	32.925	-0.346	-0.346	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.870	0.917	32.952	8.128	8.128	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.024	0.003	30.653	-0.312	-0.312	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.852	0.922	27.867	10.353	10.353	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.010	0.012	28.111	-0.360	-0.360	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.027	0.021	27.433	-0.467	-0.467	0.000	0.000	0.000	0.000
148	A	147	ASN	0	-0.061	-0.042	23.476	0.312	0.312	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.036	-0.023	26.542	-0.252	-0.252	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.002	0.004	27.448	0.023	0.023	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.920	0.963	25.901	12.061	12.061	0.000	0.000	0.000	0.000
152	A	151	HIS	0	0.009	-0.002	31.817	-0.114	-0.114	0.000	0.000	0.000	0.000
153	A	152	PRO	0	0.006	-0.010	34.240	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	153	TYR	0	0.007	-0.021	35.097	-0.132	-0.132	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.826	-0.916	31.677	-9.985	-9.985	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.023	-0.009	30.669	-0.261	-0.261	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.012	-0.004	31.031	-0.223	-0.223	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.001	0.000	33.256	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.816	-0.892	27.093	-12.073	-12.073	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.022	0.018	28.813	-0.427	-0.427	0.000	0.000	0.000	0.000
161	A	160	TYR	0	-0.015	-0.015	29.318	-0.182	-0.182	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.792	-0.886	30.832	-9.958	-9.958	0.000	0.000	0.000	0.000
163	A	162	PRO	0	-0.005	-0.004	25.573	0.014	0.014	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.035	-0.016	27.301	-0.083	-0.083	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.065	-0.015	27.850	0.269	0.269	0.000	0.000	0.000	0.000
166	A	165	THR	0	0.028	0.012	31.290	0.122	0.122	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.013	-0.013	33.383	0.197	0.197	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.018	0.010	36.041	0.128	0.128	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.874	0.930	34.743	8.815	8.815	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.035	0.006	36.687	0.167	0.167	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.800	-0.854	39.062	-7.499	-7.499	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.900	-0.942	38.444	-8.230	-8.230	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.044	-0.018	37.456	0.193	0.193	0.000	0.000	0.000	0.000
174	A	173	PHE	0	0.005	-0.017	41.220	0.170	0.170	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.004	-0.001	44.371	0.202	0.202	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.038	-0.022	44.483	0.156	0.156	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.026	0.029	45.131	0.164	0.164	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.870	0.914	46.262	6.939	6.939	0.000	0.000	0.000	0.000
179	A	178	SER	0	-0.088	-0.049	49.453	0.139	0.139	0.000	0.000	0.000	0.000
180	A	179	TRP	0	0.010	-0.006	46.843	0.115	0.115	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.000	0.015	49.683	0.091	0.091	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.034	0.012	52.647	0.091	0.091	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.884	-0.939	55.728	-5.617	-5.617	0.000	0.000	0.000	0.000
184	A	183	LEU	0	0.046	0.031	52.968	0.088	0.088	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.026	0.007	55.638	0.075	0.075	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.821	0.903	57.554	5.560	5.560	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.825	-0.919	59.459	-5.361	-5.361	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.004	-0.009	57.180	0.075	0.075	0.000	0.000	0.000	0.000
189	A	188	GLN	0	-0.054	-0.027	60.496	0.116	0.116	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.960	-0.974	62.821	-4.907	-4.907	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.812	0.902	61.334	5.351	5.351	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.040	-0.040	61.698	0.046	0.046	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.909	0.949	65.197	4.814	4.814	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.034	-0.014	68.308	0.084	0.084	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.023	-0.009	65.633	0.068	0.068	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.016	0.003	69.294	0.052	0.052	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.905	-0.954	65.392	-4.916	-4.916	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.031	-0.019	68.126	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	198	VAL	0	0.018	0.014	63.753	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.069	-0.031	66.870	0.067	0.067	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.834	-0.927	62.891	-5.270	-5.270	0.000	0.000	0.000	0.000
202	A	201	PRO	0	-0.023	-0.011	61.554	0.077	0.077	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.888	0.944	64.787	4.684	4.684	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.074	0.066	65.621	0.004	0.004	0.000	0.000	0.000	0.000
205	A	204	PRO	0	-0.059	-0.055	65.893	0.104	0.104	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.008	0.026	61.311	0.012	0.012	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.044	0.019	61.383	-0.096	-0.096	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.057	0.018	57.370	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	208	SER	0	0.019	0.016	56.980	-0.088	-0.088	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.905	0.950	57.219	5.097	5.097	0.000	0.000	0.000	0.000
211	A	210	GLN	0	-0.021	-0.027	55.846	-0.146	-0.146	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.838	-0.889	51.616	-6.328	-6.328	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.027	-0.013	52.572	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.015	0.014	53.547	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	214	CYS	0	-0.059	-0.034	50.162	-0.089	-0.089	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.832	0.891	47.155	6.490	6.490	0.000	0.000	0.000	0.000
217	A	216	PHE	0	0.061	0.046	48.757	-0.113	-0.113	0.000	0.000	0.000	0.000
218	A	217	PHE	0	0.033	-0.011	49.212	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	218	MET	0	-0.031	0.004	43.581	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.858	-0.927	44.749	-6.957	-6.957	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.089	-0.036	46.120	-0.093	-0.093	0.000	0.000	0.000	0.000
222	A	221	TRP	0	-0.031	-0.039	41.962	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.874	0.948	41.460	6.889	6.889	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.007	0.001	40.364	-0.287	-0.287	0.000	0.000	0.000	0.000
225	A	224	ASP	-1	-0.865	-0.921	36.945	-8.308	-8.308	0.000	0.000	0.000	0.000
226	A	225	PHE	0	-0.037	-0.045	39.765	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.941	-0.947	39.387	-7.582	-7.582	0.000	0.000	0.000	0.000
228	A	227	GLY	0	-0.005	0.007	36.463	-0.136	-0.136	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.002	-0.011	36.758	-0.227	-0.227	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.774	0.847	39.283	7.445	7.445	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.034	0.022	42.541	-0.089	-0.089	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.807	-0.868	44.520	-7.048	-7.048	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.004	-0.013	47.041	0.037	0.037	0.000	0.000	0.000	0.000
234	A	233	SER	0	0.032	0.012	46.523	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	234	ALA	0	-0.058	-0.026	48.596	0.088	0.088	0.000	0.000	0.000	0.000
236	A	235	HIS	0	-0.010	-0.021	46.464	0.137	0.137	0.000	0.000	0.000	0.000
237	A	236	PRO	0	0.015	0.021	46.207	-0.088	-0.088	0.000	0.000	0.000	0.000
238	A	237	PHE	0	-0.014	0.008	39.845	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	238	CYS	0	0.041	0.028	36.754	0.050	0.050	0.000	0.000	0.000	0.000
240	A	239	GLY	0	-0.019	-0.012	36.333	-0.144	-0.144	0.000	0.000	0.000	0.000
241	A	240	ASN	0	-0.061	-0.025	35.570	-0.061	-0.061	0.000	0.000	0.000	0.000
242	A	241	SER	0	0.020	0.010	30.853	-0.338	-0.338	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.880	0.920	26.880	11.468	11.468	0.000	0.000	0.000	0.000
244	A	243	GLU	-1	-0.856	-0.921	28.077	-11.030	-11.030	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.787	-0.860	32.202	-8.270	-8.270	0.000	0.000	0.000	0.000
246	A	245	VAL	0	0.025	0.032	34.216	0.050	0.050	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.747	0.849	36.593	8.451	8.451	0.000	0.000	0.000	0.000
248	A	247	ILE	0	0.022	0.008	39.863	-0.089	-0.089	0.000	0.000	0.000	0.000
249	A	248	THR	0	-0.042	-0.026	42.127	0.117	0.117	0.000	0.000	0.000	0.000
250	A	249	THR	0	0.044	0.015	45.476	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	250	LYS	1	0.938	0.974	48.818	6.173	6.173	0.000	0.000	0.000	0.000
252	A	251	TYR	0	0.065	0.036	51.480	0.006	0.006	0.000	0.000	0.000	0.000
253	A	252	THR	0	0.017	0.009	55.702	0.079	0.079	0.000	0.000	0.000	0.000
254	A	253	GLU	-1	-0.913	-0.941	59.205	-5.064	-5.064	0.000	0.000	0.000	0.000
255	A	254	THR	0	-0.041	-0.037	61.843	0.061	0.061	0.000	0.000	0.000	0.000
256	A	255	GLU	-1	-0.783	-0.868	57.365	-5.676	-5.676	0.000	0.000	0.000	0.000
257	A	256	PHE	0	0.053	0.021	56.911	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	257	VAL	0	0.002	0.009	55.458	-0.126	-0.126	0.000	0.000	0.000	0.000
259	A	258	THR	0	-0.010	-0.045	52.506	-0.154	-0.154	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.052	-0.034	51.694	-0.170	-0.170	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.009	-0.002	50.801	-0.144	-0.144	0.000	0.000	0.000	0.000
262	A	261	LEU	0	0.011	0.002	49.838	-0.151	-0.151	0.000	0.000	0.000	0.000
263	A	262	GLY	0	0.030	0.024	47.677	-0.175	-0.175	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.022	0.003	46.135	-0.192	-0.192	0.000	0.000	0.000	0.000
265	A	264	ILE	0	-0.014	0.020	45.280	-0.199	-0.199	0.000	0.000	0.000	0.000
266	A	265	HIS	1	0.782	0.890	42.141	7.252	7.252	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.833	-0.947	41.204	-8.082	-8.082	0.000	0.000	0.000	0.000
268	A	267	THR	0	-0.023	-0.025	40.529	-0.243	-0.243	0.000	0.000	0.000	0.000
269	A	268	GLY	0	0.001	-0.004	39.993	-0.190	-0.190	0.000	0.000	0.000	0.000
270	A	269	HIS	1	0.768	0.879	36.439	8.303	8.303	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.084	0.017	35.943	-0.310	-0.310	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.827	0.923	35.984	8.197	8.197	0.000	0.000	0.000	0.000
273	A	272	TYR	0	0.017	0.024	28.612	-0.219	-0.219	0.000	0.000	0.000	0.000
274	A	273	GLU	-1	-0.819	-0.906	31.463	-10.818	-10.818	0.000	0.000	0.000	0.000
275	A	274	GLN	0	-0.016	-0.019	31.264	-0.238	-0.238	0.000	0.000	0.000	0.000
276	A	275	ASN	0	-0.103	-0.055	31.322	0.013	0.013	0.000	0.000	0.000	0.000
277	A	276	CYS	0	-0.080	-0.017	26.154	-0.199	-0.199	0.000	0.000	0.000	0.000
278	A	277	GLY	0	-0.005	0.022	24.947	-0.132	-0.132	0.000	0.000	0.000	0.000
279	A	278	PRO	0	0.002	-0.016	20.057	-0.045	-0.045	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.974	0.963	21.956	11.602	11.602	0.000	0.000	0.000	0.000
281	A	280	GLY	0	-0.038	-0.021	19.792	-0.557	-0.557	0.000	0.000	0.000	0.000
282	A	281	PHE	0	-0.056	-0.034	14.203	-1.307	-1.307	0.000	0.000	0.000	0.000
283	A	282	GLU	-1	-0.752	-0.893	19.438	-13.753	-13.753	0.000	0.000	0.000	0.000
284	A	283	THR	0	-0.085	-0.041	19.711	0.204	0.204	0.000	0.000	0.000	0.000
285	A	284	GLN	0	-0.005	-0.002	16.505	-1.205	-1.205	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.025	0.019	18.065	0.692	0.692	0.000	0.000	0.000	0.000
287	A	286	VAL	0	0.013	-0.006	17.814	0.495	0.495	0.000	0.000	0.000	0.000
288	A	287	CYS	0	-0.079	-0.004	20.041	0.593	0.593	0.000	0.000	0.000	0.000
289	A	288	MET	0	0.020	0.016	23.096	0.712	0.712	0.000	0.000	0.000	0.000
290	A	289	ALA	0	0.036	0.022	25.417	-0.124	-0.124	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.737	0.840	22.048	13.350	13.350	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.017	-0.033	27.384	-0.252	-0.252	0.000	0.000	0.000	0.000
293	A	292	LEU	0	0.032	0.016	30.227	0.153	0.153	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.037	0.029	33.791	0.274	0.274	0.000	0.000	0.000	0.000
295	A	294	VAL	0	-0.033	-0.022	30.493	0.232	0.232	0.000	0.000	0.000	0.000
296	A	295	HIS	0	-0.025	-0.014	32.126	0.436	0.436	0.000	0.000	0.000	0.000
297	A	296	GLU	-1	-0.776	-0.884	34.464	-7.735	-7.735	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.018	0.010	36.763	0.250	0.250	0.000	0.000	0.000	0.000
299	A	298	GLN	0	-0.066	-0.023	34.801	0.171	0.171	0.000	0.000	0.000	0.000
300	A	299	SER	0	-0.032	-0.024	37.950	0.200	0.200	0.000	0.000	0.000	0.000
301	A	300	LEU	0	0.040	0.015	40.778	0.242	0.242	0.000	0.000	0.000	0.000
302	A	301	PHE	0	-0.009	-0.007	40.297	0.184	0.184	0.000	0.000	0.000	0.000
303	A	302	ALA	0	-0.010	0.000	42.020	0.163	0.163	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.741	-0.873	43.747	-6.650	-6.650	0.000	0.000	0.000	0.000
305	A	304	MET	0	-0.004	0.016	45.683	0.205	0.205	0.000	0.000	0.000	0.000
306	A	305	GLN	0	-0.014	-0.004	43.458	0.205	0.205	0.000	0.000	0.000	0.000
307	A	306	ILE	0	0.002	0.005	43.818	0.143	0.143	0.000	0.000	0.000	0.000
308	A	307	GLY	0	0.038	0.027	47.684	0.176	0.176	0.000	0.000	0.000	0.000
309	A	308	ARG	1	0.832	0.907	49.753	6.462	6.462	0.000	0.000	0.000	0.000
310	A	309	SER	0	-0.042	-0.013	50.593	0.132	0.132	0.000	0.000	0.000	0.000
311	A	310	GLY	0	0.014	-0.012	52.536	0.070	0.070	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.046	0.025	52.784	0.068	0.068	0.000	0.000	0.000	0.000
313	A	312	PHE	0	0.019	0.001	49.950	0.026	0.026	0.000	0.000	0.000	0.000
314	A	313	MET	0	-0.011	0.008	53.673	0.082	0.082	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.932	-0.980	57.241	-5.475	-5.475	0.000	0.000	0.000	0.000
316	A	315	PHE	0	-0.020	0.009	52.783	0.068	0.068	0.000	0.000	0.000	0.000
317	A	316	LEU	0	-0.013	-0.007	54.730	0.038	0.038	0.000	0.000	0.000	0.000
318	A	317	ALA	0	-0.007	0.002	56.804	0.049	0.049	0.000	0.000	0.000	0.000
319	A	318	PRO	0	0.010	-0.009	59.490	0.072	0.072	0.000	0.000	0.000	0.000
320	A	319	ARG	1	0.902	0.966	55.688	5.690	5.690	0.000	0.000	0.000	0.000
321	A	320	LEU	0	-0.024	-0.002	58.171	0.011	0.011	0.000	0.000	0.000	0.000
322	A	321	VAL	0	-0.001	-0.005	60.938	0.050	0.050	0.000	0.000	0.000	0.000
323	A	322	GLU	-1	-0.947	-0.965	58.931	-5.486	-5.486	0.000	0.000	0.000	0.000
324	A	323	TYR	0	-0.019	-0.002	55.950	0.003	0.003	0.000	0.000	0.000	0.000
325	A	324	PHE	0	-0.064	-0.054	58.427	0.031	0.031	0.000	0.000	0.000	0.000
326	A	325	GLY	0	0.005	0.026	63.611	0.083	0.083	0.000	0.000	0.000	0.000
327	A	326	ASP	-1	-0.878	-0.959	66.131	-4.822	-4.822	0.000	0.000	0.000	0.000
328	A	327	GLN	0	-0.024	-0.022	66.817	0.042	0.042	0.000	0.000	0.000	0.000
329	A	328	PRO	0	0.006	-0.001	68.006	-0.060	-0.060	0.000	0.000	0.000	0.000
330	A	329	ALA	0	0.024	0.028	65.308	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	330	PHE	0	-0.009	-0.009	62.906	-0.103	-0.103	0.000	0.000	0.000	0.000
332	A	331	THR	0	0.045	0.024	64.696	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	332	SER	0	0.028	0.008	60.480	-0.057	-0.057	0.000	0.000	0.000	0.000
334	A	333	SER	0	0.007	-0.001	61.165	-0.080	-0.080	0.000	0.000	0.000	0.000
335	A	334	ASN	0	0.006	-0.004	62.954	0.019	0.019	0.000	0.000	0.000	0.000
336	A	335	MET	0	0.014	0.011	58.940	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	336	LYS	1	0.977	0.993	57.745	5.432	5.432	0.000	0.000	0.000	0.000
338	A	337	ARG	1	0.818	0.901	58.827	4.878	4.878	0.000	0.000	0.000	0.000
339	A	338	VAL	0	-0.004	0.011	59.181	0.010	0.010	0.000	0.000	0.000	0.000
340	A	339	ILE	0	-0.042	-0.022	54.176	-0.071	-0.071	0.000	0.000	0.000	0.000
341	A	340	GLN	0	-0.051	-0.040	54.258	-0.037	-0.037	0.000	0.000	0.000	0.000
342	A	341	ARG	1	0.947	0.988	56.666	5.155	5.155	0.000	0.000	0.000	0.000
343	A	342	VAL	0	-0.013	0.002	56.312	-0.090	-0.090	0.000	0.000	0.000	0.000
344	A	343	SER	0	-0.037	-0.030	58.152	0.174	0.174	0.000	0.000	0.000	0.000
345	A	344	PRO	0	0.022	0.016	57.624	-0.074	-0.074	0.000	0.000	0.000	0.000
346	A	345	GLY	0	0.024	0.010	57.227	0.109	0.109	0.000	0.000	0.000	0.000
347	A	346	LEU	0	-0.008	-0.012	56.498	-0.107	-0.107	0.000	0.000	0.000	0.000
348	A	347	ILE	0	-0.019	0.008	53.266	-0.129	-0.129	0.000	0.000	0.000	0.000
349	A	348	ARG	1	0.827	0.886	45.104	6.992	6.992	0.000	0.000	0.000	0.000
350	A	349	ILE	0	-0.079	-0.049	48.038	-0.090	-0.090	0.000	0.000	0.000	0.000
351	A	350	ASP	-1	-0.856	-0.937	50.789	-5.975	-5.975	0.000	0.000	0.000	0.000
352	A	351	ALA	0	-0.055	-0.007	51.733	0.099	0.099	0.000	0.000	0.000	0.000
353	A	352	ASP	-1	-0.680	-0.830	52.241	-5.990	-5.990	0.000	0.000	0.000	0.000
354	A	353	GLU	-1	-0.776	-0.860	48.951	-6.605	-6.605	0.000	0.000	0.000	0.000
355	A	354	LEU	0	-0.018	0.003	50.069	-0.129	-0.129	0.000	0.000	0.000	0.000
356	A	355	CYS	0	-0.010	-0.023	52.152	-0.017	-0.017	0.000	0.000	0.000	0.000
357	A	356	TYR	0	-0.010	0.007	44.648	-0.092	-0.092	0.000	0.000	0.000	0.000
358	A	357	PRO	0	-0.022	-0.022	46.512	-0.120	-0.120	0.000	0.000	0.000	0.000
359	A	358	LEU	0	0.010	0.011	47.518	-0.093	-0.093	0.000	0.000	0.000	0.000
360	A	359	HIS	0	0.044	0.021	49.575	-0.122	-0.122	0.000	0.000	0.000	0.000
361	A	360	VAL	0	-0.055	-0.016	43.076	-0.074	-0.074	0.000	0.000	0.000	0.000
362	A	361	MET	0	-0.024	0.008	45.476	-0.094	-0.094	0.000	0.000	0.000	0.000
363	A	362	LEU	0	0.017	0.004	46.843	-0.056	-0.056	0.000	0.000	0.000	0.000
364	A	363	ARG	1	0.777	0.886	45.413	6.638	6.638	0.000	0.000	0.000	0.000
365	A	364	TYR	0	-0.013	-0.040	39.531	-0.142	-0.142	0.000	0.000	0.000	0.000
366	A	365	GLU	-1	-0.753	-0.854	43.711	-6.706	-6.706	0.000	0.000	0.000	0.000
367	A	366	ILE	0	0.041	0.026	46.208	0.012	0.012	0.000	0.000	0.000	0.000
368	A	367	GLU	-1	-0.786	-0.869	41.202	-7.899	-7.899	0.000	0.000	0.000	0.000
369	A	368	ARG	1	0.842	0.905	41.577	7.442	7.442	0.000	0.000	0.000	0.000
370	A	369	ASP	-1	-0.849	-0.929	42.863	-6.929	-6.929	0.000	0.000	0.000	0.000
371	A	370	LEU	0	-0.036	-0.009	44.991	0.036	0.036	0.000	0.000	0.000	0.000
372	A	371	MET	0	-0.079	-0.037	37.534	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	372	ASP	-1	-0.874	-0.926	41.631	-7.700	-7.700	0.000	0.000	0.000	0.000
374	A	373	GLY	0	-0.036	0.003	43.024	0.014	0.014	0.000	0.000	0.000	0.000
375	A	374	ASN	0	-0.130	-0.070	45.612	0.166	0.166	0.000	0.000	0.000	0.000
376	A	375	ILE	0	-0.017	-0.005	48.369	0.160	0.160	0.000	0.000	0.000	0.000
377	A	376	GLU	-1	-0.800	-0.873	48.608	-6.893	-6.893	0.000	0.000	0.000	0.000
378	A	377	ALA	0	-0.006	-0.011	49.210	0.042	0.042	0.000	0.000	0.000	0.000
379	A	378	GLU	-1	-0.912	-0.986	50.763	-6.058	-6.058	0.000	0.000	0.000	0.000
380	A	379	GLU	-1	-0.856	-0.922	53.263	-5.908	-5.908	0.000	0.000	0.000	0.000
381	A	380	VAL	0	-0.008	0.006	50.043	0.045	0.045	0.000	0.000	0.000	0.000
382	A	381	PRO	0	0.027	-0.001	53.013	0.009	0.009	0.000	0.000	0.000	0.000
383	A	382	ARG	1	0.763	0.888	56.340	5.410	5.410	0.000	0.000	0.000	0.000
384	A	383	VAL	0	0.109	0.048	51.712	0.031	0.031	0.000	0.000	0.000	0.000
385	A	384	TRP	0	0.013	0.008	49.163	-0.086	-0.086	0.000	0.000	0.000	0.000
386	A	385	ASN	0	0.027	0.018	54.227	0.029	0.029	0.000	0.000	0.000	0.000
387	A	386	GLU	-1	-0.859	-0.928	56.769	-5.516	-5.516	0.000	0.000	0.000	0.000
388	A	387	LYS	1	0.872	0.922	49.869	6.457	6.457	0.000	0.000	0.000	0.000
389	A	388	MET	0	-0.023	0.007	54.778	-0.060	-0.060	0.000	0.000	0.000	0.000
390	A	389	LYS	1	0.840	0.910	56.380	5.182	5.182	0.000	0.000	0.000	0.000
391	A	390	SER	0	-0.063	-0.023	56.044	0.078	0.078	0.000	0.000	0.000	0.000
392	A	391	TYR	0	-0.034	-0.039	49.913	0.026	0.026	0.000	0.000	0.000	0.000
393	A	392	LEU	0	-0.011	-0.016	53.705	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	393	GLY	0	-0.004	0.020	57.492	0.077	0.077	0.000	0.000	0.000	0.000
395	A	394	LEU	0	-0.068	-0.023	59.008	0.110	0.110	0.000	0.000	0.000	0.000
396	A	395	GLU	-1	-0.871	-0.935	60.103	-5.077	-5.077	0.000	0.000	0.000	0.000
397	A	396	THR	0	0.043	0.003	57.097	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	397	LEU	0	-0.037	-0.017	60.258	-0.034	-0.034	0.000	0.000	0.000	0.000
399	A	398	GLY	0	0.015	0.016	61.400	0.087	0.087	0.000	0.000	0.000	0.000
400	A	399	ASN	0	-0.063	-0.039	60.589	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	400	ASP	-1	-0.774	-0.898	56.528	-5.706	-5.706	0.000	0.000	0.000	0.000
402	A	401	LYS	1	0.751	0.864	55.956	5.298	5.298	0.000	0.000	0.000	0.000
403	A	402	GLU	-1	-0.876	-0.929	56.078	-5.486	-5.486	0.000	0.000	0.000	0.000
404	A	403	GLY	0	0.020	0.022	55.902	-0.054	-0.054	0.000	0.000	0.000	0.000
405	A	404	CYS	0	-0.061	-0.035	52.248	-0.110	-0.110	0.000	0.000	0.000	0.000
406	A	405	LEU	0	-0.019	-0.010	51.311	-0.141	-0.141	0.000	0.000	0.000	0.000
407	A	406	GLN	0	-0.024	-0.001	51.794	-0.186	-0.186	0.000	0.000	0.000	0.000
408	A	407	ASP	-1	-0.737	-0.843	46.670	-6.802	-6.802	0.000	0.000	0.000	0.000
409	A	408	VAL	0	0.011	0.003	44.251	0.003	0.003	0.000	0.000	0.000	0.000
410	A	409	HIS	0	0.008	0.014	40.818	0.087	0.087	0.000	0.000	0.000	0.000
411	A	410	TRP	0	0.003	-0.013	41.993	-0.045	-0.045	0.000	0.000	0.000	0.000
412	A	411	SER	0	-0.036	-0.029	43.259	-0.037	-0.037	0.000	0.000	0.000	0.000
413	A	412	GLY	0	0.018	0.002	41.861	-0.033	-0.033	0.000	0.000	0.000	0.000
414	A	413	GLY	0	0.024	0.005	38.867	-0.211	-0.211	0.000	0.000	0.000	0.000
415	A	414	MET	0	-0.087	-0.034	37.101	-0.336	-0.336	0.000	0.000	0.000	0.000
416	A	415	PHE	0	0.041	0.011	37.590	0.249	0.249	0.000	0.000	0.000	0.000
417	A	416	GLY	0	0.050	0.017	36.989	-0.272	-0.272	0.000	0.000	0.000	0.000
418	A	417	TYR	0	0.004	0.001	36.987	-0.192	-0.192	0.000	0.000	0.000	0.000
419	A	418	PHE	0	0.012	0.006	38.198	-0.053	-0.053	0.000	0.000	0.000	0.000
420	A	419	PRO	0	0.037	0.010	38.092	0.087	0.087	0.000	0.000	0.000	0.000
421	A	420	THR	0	-0.013	-0.014	35.135	0.070	0.070	0.000	0.000	0.000	0.000
422	A	421	TYR	0	0.030	0.016	37.768	-0.021	-0.021	0.000	0.000	0.000	0.000
423	A	422	SER	0	0.006	-0.001	40.993	0.158	0.158	0.000	0.000	0.000	0.000
424	A	423	LEU	0	0.013	0.010	35.173	0.028	0.028	0.000	0.000	0.000	0.000
425	A	424	GLY	0	0.058	0.026	37.890	-0.067	-0.067	0.000	0.000	0.000	0.000
426	A	425	ALA	0	-0.004	0.000	38.774	0.026	0.026	0.000	0.000	0.000	0.000
427	A	426	MET	0	-0.039	-0.011	39.625	0.050	0.050	0.000	0.000	0.000	0.000
428	A	427	VAL	0	0.001	0.006	35.084	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	428	ALA	0	0.000	0.010	37.890	-0.014	-0.014	0.000	0.000	0.000	0.000
430	A	429	ALA	0	0.047	0.022	40.572	0.071	0.071	0.000	0.000	0.000	0.000
431	A	430	GLN	0	-0.007	0.002	36.228	0.227	0.227	0.000	0.000	0.000	0.000
432	A	431	LEU	0	0.011	0.005	35.145	-0.034	-0.034	0.000	0.000	0.000	0.000
433	A	432	MET	0	-0.009	0.012	39.086	0.052	0.052	0.000	0.000	0.000	0.000
434	A	433	SER	0	-0.029	-0.029	42.336	0.190	0.190	0.000	0.000	0.000	0.000
435	A	434	CYS	0	-0.109	-0.027	38.804	0.040	0.040	0.000	0.000	0.000	0.000
436	A	435	VAL	0	0.022	0.002	39.978	0.031	0.031	0.000	0.000	0.000	0.000
437	A	436	ARG	1	0.815	0.868	41.964	6.667	6.667	0.000	0.000	0.000	0.000
438	A	437	ARG	1	0.918	0.970	39.993	7.898	7.898	0.000	0.000	0.000	0.000
439	A	438	GLU	-1	-0.859	-0.920	38.138	-8.545	-8.545	0.000	0.000	0.000	0.000
440	A	439	LEU	0	-0.057	-0.032	41.691	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	440	GLY	0	0.030	0.028	44.949	0.145	0.145	0.000	0.000	0.000	0.000
442	A	441	GLU	-1	-0.843	-0.937	48.058	-6.562	-6.562	0.000	0.000	0.000	0.000
443	A	442	GLU	-1	-0.912	-0.945	50.155	-5.895	-5.895	0.000	0.000	0.000	0.000
444	A	443	VAL	0	0.010	0.005	47.361	0.025	0.025	0.000	0.000	0.000	0.000
445	A	444	VAL	0	-0.007	0.004	45.858	-0.065	-0.065	0.000	0.000	0.000	0.000
446	A	445	ASP	-1	-0.786	-0.884	48.443	-6.269	-6.269	0.000	0.000	0.000	0.000
447	A	446	ASP	-1	-0.843	-0.905	51.922	-5.863	-5.863	0.000	0.000	0.000	0.000
448	A	447	CYS	0	-0.094	-0.049	47.374	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	448	ILE	0	-0.020	-0.008	47.568	0.000	0.000	0.000	0.000	0.000	0.000
450	A	449	ARG	1	0.862	0.925	50.350	5.772	5.772	0.000	0.000	0.000	0.000
451	A	450	LYS	1	0.822	0.899	52.231	6.079	6.079	0.000	0.000	0.000	0.000
452	A	451	GLY	0	0.019	0.027	50.525	0.024	0.024	0.000	0.000	0.000	0.000
453	A	452	ASP	-1	-0.957	-0.980	47.498	-6.861	-6.861	0.000	0.000	0.000	0.000
454	A	453	LEU	0	0.026	0.006	44.366	-0.092	-0.092	0.000	0.000	0.000	0.000
455	A	454	GLY	0	0.010	0.011	42.459	-0.201	-0.201	0.000	0.000	0.000	0.000
456	A	455	LYS	1	0.960	0.966	41.010	6.731	6.731	0.000	0.000	0.000	0.000
457	A	456	ILE	0	0.020	0.020	40.672	-0.188	-0.188	0.000	0.000	0.000	0.000
458	A	457	LEU	0	0.012	0.010	39.243	-0.222	-0.222	0.000	0.000	0.000	0.000
459	A	458	ALA	0	-0.015	-0.005	36.705	-0.290	-0.290	0.000	0.000	0.000	0.000
460	A	459	LYS	1	0.824	0.895	35.659	8.293	8.293	0.000	0.000	0.000	0.000
461	A	460	GLN	0	0.022	0.001	35.445	-0.069	-0.069	0.000	0.000	0.000	0.000
462	A	461	ASN	0	0.016	0.009	31.424	-0.412	-0.412	0.000	0.000	0.000	0.000
463	A	462	GLU	-1	-0.867	-0.918	31.238	-9.581	-9.581	0.000	0.000	0.000	0.000
464	A	463	LYS	1	0.829	0.914	30.587	8.645	8.645	0.000	0.000	0.000	0.000
465	A	464	ILE	0	-0.007	-0.002	30.306	-0.267	-0.267	0.000	0.000	0.000	0.000
466	A	465	TRP	0	-0.009	-0.011	29.078	-0.385	-0.385	0.000	0.000	0.000	0.000
467	A	466	GLN	0	-0.014	-0.005	27.098	-0.506	-0.506	0.000	0.000	0.000	0.000
468	A	467	HIS	0	-0.027	-0.010	24.658	-1.051	-1.051	0.000	0.000	0.000	0.000
469	A	468	GLY	0	0.044	0.046	23.756	-0.687	-0.687	0.000	0.000	0.000	0.000
470	A	469	SER	0	-0.015	-0.017	22.418	0.422	0.422	0.000	0.000	0.000	0.000
471	A	470	SER	0	-0.090	-0.075	19.692	-0.809	-0.809	0.000	0.000	0.000	0.000
472	A	471	LEU	0	-0.077	-0.040	20.046	-0.707	-0.707	0.000	0.000	0.000	0.000
473	A	472	THR	0	0.024	-0.015	22.078	0.339	0.339	0.000	0.000	0.000	0.000
474	A	473	THR	0	0.072	0.013	24.209	0.000	0.000	0.000	0.000	0.000	0.000
475	A	474	ASP	-1	-0.783	-0.850	27.440	-10.373	-10.373	0.000	0.000	0.000	0.000
476	A	475	GLU	-1	-0.900	-0.931	21.935	-14.210	-14.210	0.000	0.000	0.000	0.000
477	A	476	LEU	0	-0.017	0.006	26.521	0.220	0.220	0.000	0.000	0.000	0.000
478	A	477	LEU	0	0.063	0.031	27.962	0.273	0.273	0.000	0.000	0.000	0.000
479	A	478	ARG	1	0.898	0.957	27.568	11.231	11.231	0.000	0.000	0.000	0.000
480	A	479	GLN	0	-0.096	-0.064	26.961	0.207	0.207	0.000	0.000	0.000	0.000
481	A	480	ALA	0	-0.012	0.013	29.998	0.230	0.230	0.000	0.000	0.000	0.000
482	A	481	THR	0	-0.034	-0.060	32.604	0.377	0.377	0.000	0.000	0.000	0.000
483	A	482	GLY	0	0.015	0.015	33.889	0.295	0.295	0.000	0.000	0.000	0.000
484	A	483	GLU	-1	-0.881	-0.911	34.468	-8.187	-8.187	0.000	0.000	0.000	0.000
485	A	484	THR	0	-0.015	-0.037	32.039	-0.100	-0.100	0.000	0.000	0.000	0.000
486	A	485	LEU	0	0.000	0.006	33.788	0.237	0.237	0.000	0.000	0.000	0.000
487	A	486	ASN	0	-0.043	-0.039	36.185	0.228	0.228	0.000	0.000	0.000	0.000
488	A	487	PRO	0	0.044	0.012	39.767	0.068	0.068	0.000	0.000	0.000	0.000
489	A	488	GLU	-1	-0.800	-0.892	42.804	-6.615	-6.615	0.000	0.000	0.000	0.000
490	A	489	HIS	0	-0.069	-0.050	40.755	0.343	0.343	0.000	0.000	0.000	0.000
491	A	490	TYR	0	0.031	0.001	43.598	0.102	0.102	0.000	0.000	0.000	0.000
492	A	491	ARG	1	0.860	0.927	45.426	6.514	6.514	0.000	0.000	0.000	0.000
493	A	492	ARG	1	0.919	0.949	44.778	7.091	7.091	0.000	0.000	0.000	0.000
494	A	493	HIS	0	-0.099	-0.047	47.187	0.092	0.092	0.000	0.000	0.000	0.000
495	A	494	LEU	0	0.021	0.006	48.774	0.130	0.130	0.000	0.000	0.000	0.000
496	A	495	GLU	-1	-0.876	-0.939	51.321	-5.993	-5.993	0.000	0.000	0.000	0.000
497	A	496	ARG	1	0.968	0.982	48.191	6.571	6.571	0.000	0.000	0.000	0.000
498	A	497	ARG	1	0.715	0.852	49.721	6.487	6.487	0.000	0.000	0.000	0.000
499	A	498	TYR	0	-0.054	-0.063	52.327	0.106	0.106	0.000	0.000	0.000	0.000
500	A	499	ARG	1	0.794	0.901	55.428	5.809	5.809	0.000	0.000	0.000	0.000
501	A	500	ASP	-2	-1.733	-1.832	56.359	-10.986	-10.986	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)