FMO DATABASE

FMODB ID: 53RYZ

Calculation Name: 3inb-AC-Docking371-CDV-CD46: pose 43

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 3INB

Chain ID: AC

ChEMBL ID:

UniProt ID: P08362

Base Structure: Docking

Registration Date: 2023-03-09

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	533
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11106785.951861
FMO2-HF: Nuclear repulsion	10889611.21789
FMO2-HF: Total energy	-217174.733971
FMO2-MP2: Total energy	-217797.663768

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy (frag 1-122 : frag 123-533)

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.
158.1882	-97.8552	599.4625	-206.9705	-136.4486	0.2912

Interactive mode: IFIE and PIEDA for fragment #1(C:1:CYS)

Summations of interaction energy for fragment #1(C:1:CYS)

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.
-169.32	-152.503	40.491	-21.564	-35.739	-0.134

Interaction energy analysis for fragmet #1(C:1:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.705 / q_NPA : 0.882

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	C	3	GLU	-1	-0.805	-0.924	3.349	-46.595	-44.458	0.027	-1.013	-1.150	-0.003
4	C	4	PRO	0	-0.045	-0.017	3.632	3.261	3.551	0.001	-0.054	-0.237	0.000
19	C	19	TYR	0	0.074	0.028	2.173	-10.534	-8.326	1.965	-1.676	-2.498	-0.020
20	C	20	TYR	0	-0.040	-0.014	2.718	7.110	8.850	0.337	-0.405	-1.672	-0.001
21	C	21	GLU	-1	-0.896	-0.960	3.530	-41.466	-39.311	0.719	-1.200	-1.673	-0.011
22	C	22	ILE	0	-0.072	-0.044	2.328	-12.621	-10.458	4.596	-2.407	-4.351	-0.029
23	C	23	GLY	0	-0.026	-0.008	3.284	4.378	5.175	0.012	-0.175	-0.633	0.000
24	C	24	GLU	-1	-0.888	-0.922	3.461	-36.995	-36.051	0.008	-0.240	-0.712	-0.001
25	C	25	ARG	1	0.816	0.868	1.918	7.649	5.934	6.469	-1.895	-2.859	-0.040
26	C	26	VAL	0	-0.004	0.008	4.138	4.580	4.770	-0.001	-0.007	-0.182	0.000
43	C	43	HIS	0	-0.045	-0.026	5.808	-2.580	-2.552	-0.002	0.000	-0.026	0.000
44	C	44	THR	0	0.024	0.020	3.885	0.938	3.272	-0.021	-1.097	-1.215	-0.004
47	C	48	ARG	1	0.920	0.930	3.823	16.487	19.605	0.060	-1.378	-1.800	0.006
49	C	50	HIS	0	-0.020	-0.005	2.006	-1.272	-6.295	15.345	-4.519	-5.802	-0.026
50	C	51	THR	0	-0.076	-0.036	4.421	-5.552	-5.019	0.008	-0.119	-0.423	-0.001
51	C	52	TRP	0	0.006	0.015	2.238	-8.167	-3.478	10.971	-5.328	-10.332	-0.004
52	C	53	LEU	0	0.014	-0.010	4.792	-1.830	-1.819	-0.002	-0.011	0.002	0.000
53	C	54	PRO	0	-0.050	-0.032	4.243	0.237	0.455	-0.001	-0.040	-0.176	0.000
5	C	5	PRO	0	0.015	0.006	5.751	3.390	3.390	0.000	0.000	0.000	0.000
6	C	6	THR	0	-0.017	0.005	8.908	0.519	0.519	0.000	0.000	0.000	0.000
7	C	7	PHE	0	0.014	0.016	10.947	0.368	0.368	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.884	-0.953	15.496	-13.227	-13.227	0.000	0.000	0.000	0.000
9	C	9	ALA	0	0.069	0.052	17.418	0.218	0.218	0.000	0.000	0.000	0.000
10	C	10	MET	0	-0.030	0.009	11.817	0.596	0.596	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.880	-0.925	16.087	-15.151	-15.151	0.000	0.000	0.000	0.000
12	C	12	LEU	0	0.025	0.007	9.836	0.545	0.545	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.013	0.006	10.684	1.331	1.331	0.000	0.000	0.000	0.000
14	C	14	GLY	0	-0.038	-0.020	14.564	-0.122	-0.122	0.000	0.000	0.000	0.000
15	C	15	LYS	1	0.883	0.926	14.060	17.480	17.480	0.000	0.000	0.000	0.000
16	C	16	PRO	0	0.039	0.044	8.778	0.152	0.152	0.000	0.000	0.000	0.000
17	C	17	LYS	1	0.869	0.923	9.631	25.812	25.812	0.000	0.000	0.000	0.000
18	C	18	PRO	0	-0.069	-0.014	7.978	1.667	1.667	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.813	-0.890	6.300	-23.463	-23.463	0.000	0.000	0.000	0.000
28	C	28	TYR	0	0.003	-0.029	8.878	0.715	0.715	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.821	0.919	11.567	16.244	16.244	0.000	0.000	0.000	0.000
30	C	30	CYS	0	-0.047	-0.043	15.302	-0.344	-0.344	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.839	0.919	17.874	16.123	16.123	0.000	0.000	0.000	0.000
32	C	32	LYS	1	0.936	0.959	20.887	10.927	10.927	0.000	0.000	0.000	0.000
33	C	33	GLY	0	0.038	0.022	24.402	-0.013	-0.013	0.000	0.000	0.000	0.000
34	C	34	TYR	0	-0.038	-0.013	21.280	0.171	0.171	0.000	0.000	0.000	0.000
35	C	35	PHE	0	-0.043	-0.011	21.752	-0.104	-0.104	0.000	0.000	0.000	0.000
36	C	36	TYR	0	-0.021	-0.032	14.718	0.101	0.101	0.000	0.000	0.000	0.000
37	C	37	ILE	0	-0.045	-0.010	19.039	0.605	0.605	0.000	0.000	0.000	0.000
38	C	38	PRO	0	-0.015	0.006	17.998	-0.459	-0.459	0.000	0.000	0.000	0.000
39	C	39	PRO	0	-0.009	-0.026	16.900	0.345	0.345	0.000	0.000	0.000	0.000
40	C	40	LEU	0	0.026	0.015	14.367	-0.530	-0.530	0.000	0.000	0.000	0.000
41	C	41	ALA	0	0.012	0.012	9.052	-0.112	-0.112	0.000	0.000	0.000	0.000
42	C	42	THR	0	0.053	0.025	10.331	-0.573	-0.573	0.000	0.000	0.000	0.000
48	C	49	ASN	0	-0.030	0.000	6.961	3.822	3.822	0.000	0.000	0.000	0.000
54	C	55	VAL	0	0.020	0.008	7.374	-0.906	-0.906	0.000	0.000	0.000	0.000
55	C	56	SER	0	-0.052	0.004	10.284	0.378	0.378	0.000	0.000	0.000	0.000
56	C	57	ASP	-1	-0.829	-0.938	13.378	-16.342	-16.342	0.000	0.000	0.000	0.000
57	C	58	ASP	-1	-0.915	-0.957	16.008	-13.798	-13.798	0.000	0.000	0.000	0.000
58	C	59	ALA	0	-0.015	-0.008	15.261	0.579	0.579	0.000	0.000	0.000	0.000
59	C	61	TYR	0	0.008	0.007	18.904	0.355	0.355	0.000	0.000	0.000	0.000
60	C	62	ARG	1	0.880	0.931	22.622	11.081	11.081	0.000	0.000	0.000	0.000
61	C	63	GLU	-1	-0.903	-0.951	25.534	-9.747	-9.747	0.000	0.000	0.000	0.000
62	C	64	THR	0	-0.050	-0.039	28.152	0.088	0.088	0.000	0.000	0.000	0.000
63	C	65	CYS	0	-0.037	0.032	31.279	0.117	0.117	0.000	0.000	0.000	0.000
64	C	66	PRO	0	-0.056	-0.027	34.947	0.034	0.034	0.000	0.000	0.000	0.000
65	C	67	TYR	0	-0.004	-0.002	37.486	0.046	0.046	0.000	0.000	0.000	0.000
66	C	68	ILE	0	0.011	0.007	39.157	0.118	0.118	0.000	0.000	0.000	0.000
67	C	69	ARG	1	0.962	0.970	42.439	6.141	6.141	0.000	0.000	0.000	0.000
68	C	70	ASP	-1	-0.865	-0.928	45.239	-6.478	-6.478	0.000	0.000	0.000	0.000
69	C	71	PRO	0	0.015	0.021	47.523	0.077	0.077	0.000	0.000	0.000	0.000
70	C	72	LEU	0	0.009	-0.010	50.674	0.050	0.050	0.000	0.000	0.000	0.000
71	C	73	ASN	0	-0.026	-0.015	54.288	0.046	0.046	0.000	0.000	0.000	0.000
72	C	74	GLY	0	0.060	0.014	52.010	0.049	0.049	0.000	0.000	0.000	0.000
73	C	75	GLN	0	-0.065	-0.020	47.400	-0.116	-0.116	0.000	0.000	0.000	0.000
74	C	76	ALA	0	0.019	-0.005	44.034	0.012	0.012	0.000	0.000	0.000	0.000
75	C	77	VAL	0	0.014	0.012	42.251	-0.124	-0.124	0.000	0.000	0.000	0.000
76	C	78	PRO	0	0.022	0.000	37.682	-0.063	-0.063	0.000	0.000	0.000	0.000
77	C	79	ALA	0	-0.011	0.004	38.963	-0.083	-0.083	0.000	0.000	0.000	0.000
78	C	80	ASN	0	-0.061	-0.044	34.707	-0.034	-0.034	0.000	0.000	0.000	0.000
79	C	81	GLY	0	0.002	0.008	34.583	-0.206	-0.206	0.000	0.000	0.000	0.000
80	C	82	THR	0	-0.065	-0.060	30.679	0.001	0.001	0.000	0.000	0.000	0.000
81	C	83	TYR	0	0.046	0.016	33.123	0.190	0.190	0.000	0.000	0.000	0.000
82	C	84	GLU	-1	-0.848	-0.877	27.988	-10.179	-10.179	0.000	0.000	0.000	0.000
83	C	85	PHE	0	0.082	0.013	25.460	0.294	0.294	0.000	0.000	0.000	0.000
84	C	86	GLY	0	-0.051	-0.019	31.045	-0.163	-0.163	0.000	0.000	0.000	0.000
85	C	87	TYR	0	-0.028	0.002	28.916	0.143	0.143	0.000	0.000	0.000	0.000
86	C	88	GLN	0	-0.002	-0.014	35.029	0.115	0.115	0.000	0.000	0.000	0.000
87	C	89	MET	0	-0.030	0.010	38.668	-0.013	-0.013	0.000	0.000	0.000	0.000
88	C	90	HIS	0	-0.019	-0.020	41.337	0.106	0.106	0.000	0.000	0.000	0.000
89	C	91	PHE	0	0.008	-0.005	44.532	-0.008	-0.008	0.000	0.000	0.000	0.000
90	C	92	ILE	0	0.008	0.014	47.372	0.056	0.056	0.000	0.000	0.000	0.000
91	C	93	CYS	0	-0.048	-0.002	50.464	-0.056	-0.056	0.000	0.000	0.000	0.000
92	C	94	ASN	0	-0.009	-0.009	53.937	-0.085	-0.085	0.000	0.000	0.000	0.000
93	C	95	GLU	-1	-0.914	-0.961	55.944	-5.077	-5.077	0.000	0.000	0.000	0.000
94	C	96	GLY	0	-0.025	-0.015	59.082	0.052	0.052	0.000	0.000	0.000	0.000
95	C	97	TYR	0	-0.059	-0.042	57.709	0.087	0.087	0.000	0.000	0.000	0.000
96	C	98	TYR	0	-0.055	-0.025	57.531	-0.069	-0.069	0.000	0.000	0.000	0.000
97	C	99	LEU	0	0.039	0.013	50.759	0.007	0.007	0.000	0.000	0.000	0.000
98	C	100	ILE	0	-0.013	0.001	55.158	0.045	0.045	0.000	0.000	0.000	0.000
99	C	101	GLY	0	0.021	0.001	52.367	-0.037	-0.037	0.000	0.000	0.000	0.000
100	C	102	GLU	-1	-0.958	-0.982	47.463	-6.579	-6.579	0.000	0.000	0.000	0.000
101	C	103	GLU	-1	-0.920	-0.965	48.430	-6.273	-6.273	0.000	0.000	0.000	0.000
102	C	104	ILE	0	-0.039	-0.027	42.746	-0.099	-0.099	0.000	0.000	0.000	0.000
103	C	105	LEU	0	-0.008	0.024	42.210	0.011	0.011	0.000	0.000	0.000	0.000
104	C	106	TYR	0	0.031	0.007	38.214	-0.098	-0.098	0.000	0.000	0.000	0.000
105	C	108	GLU	-1	-0.806	-0.902	34.513	-8.437	-8.437	0.000	0.000	0.000	0.000
106	C	109	LEU	0	0.022	0.012	27.922	0.089	0.089	0.000	0.000	0.000	0.000
107	C	110	LYS	1	0.852	0.924	31.895	7.970	7.970	0.000	0.000	0.000	0.000
108	C	111	GLY	0	0.013	-0.008	32.709	0.242	0.242	0.000	0.000	0.000	0.000
109	C	112	SER	0	-0.097	-0.064	28.674	-0.382	-0.382	0.000	0.000	0.000	0.000
110	C	113	VAL	0	0.029	0.027	28.932	-0.237	-0.237	0.000	0.000	0.000	0.000
111	C	114	ALA	0	0.015	0.010	31.231	-0.074	-0.074	0.000	0.000	0.000	0.000
112	C	115	ILE	0	-0.031	-0.027	32.990	0.234	0.234	0.000	0.000	0.000	0.000
113	C	116	TRP	0	0.024	-0.004	36.855	-0.174	-0.174	0.000	0.000	0.000	0.000
114	C	117	SER	0	-0.005	-0.016	39.375	0.012	0.012	0.000	0.000	0.000	0.000
115	C	118	GLY	0	0.031	0.009	41.706	0.092	0.092	0.000	0.000	0.000	0.000
116	C	119	LYS	0	0.180	0.176	44.471	-0.077	-0.077	0.000	0.000	0.000	0.000
117	C	120	PRO	0	0.019	0.002	45.336	0.022	0.022	0.000	0.000	0.000	0.000
118	C	121	PRO	0	-0.046	0.002	47.715	0.099	0.099	0.000	0.000	0.000	0.000
119	C	122	ILE	0	-0.001	-0.009	51.101	-0.019	-0.019	0.000	0.000	0.000	0.000
120	C	124	GLU	-1	-0.858	-0.911	55.747	-5.059	-5.059	0.000	0.000	0.000	0.000
121	C	125	LYS	1	0.876	0.933	59.490	4.741	4.741	0.000	0.000	0.000	0.000
122	C	126	VAL	-1	-0.929	-0.959	62.226	-4.672	-4.672	0.000	0.000	0.000	0.000
123	A	602	CYS	0	-0.051	-0.007	41.759	0.312	0.312	0.000	0.000	0.000	0.000
124	A	189	SER	0	0.037	0.019	39.316	0.000	0.000	0.000	0.000	0.000	0.000
125	A	190	GLY	0	0.078	0.040	38.053	-0.232	-0.232	0.000	0.000	0.000	0.000
126	A	191	ALA	0	0.003	-0.004	38.447	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	192	THR	0	-0.014	-0.002	39.645	0.188	0.188	0.000	0.000	0.000	0.000
128	A	193	THR	0	-0.020	-0.015	42.074	-0.113	-0.113	0.000	0.000	0.000	0.000
129	A	194	SER	0	0.030	0.006	44.864	0.137	0.137	0.000	0.000	0.000	0.000
130	A	195	VAL	0	-0.030	-0.013	47.252	0.012	0.012	0.000	0.000	0.000	0.000
131	A	196	GLY	0	0.044	0.025	50.814	0.048	0.048	0.000	0.000	0.000	0.000
132	A	197	LYS	1	0.872	0.936	52.871	5.404	5.404	0.000	0.000	0.000	0.000
133	A	198	VAL	0	0.048	0.035	56.296	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	199	PHE	0	-0.001	-0.033	58.536	0.075	0.075	0.000	0.000	0.000	0.000
135	A	200	PRO	0	0.013	0.012	62.138	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	201	LEU	0	-0.019	0.009	65.003	0.065	0.065	0.000	0.000	0.000	0.000
137	A	202	SER	0	0.014	-0.011	67.463	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	203	VAL	0	-0.007	-0.002	69.659	0.060	0.060	0.000	0.000	0.000	0.000
139	A	204	SER	0	-0.022	-0.015	68.635	0.026	0.026	0.000	0.000	0.000	0.000
140	A	205	LEU	0	0.045	0.029	70.598	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	206	SER	0	-0.011	-0.017	66.775	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	207	MET	0	0.036	0.031	63.560	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	208	SER	0	-0.026	-0.005	67.740	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	209	LEU	0	0.001	-0.003	70.049	0.016	0.016	0.000	0.000	0.000	0.000
145	A	210	ILE	0	0.040	0.024	64.064	0.016	0.016	0.000	0.000	0.000	0.000
146	A	211	SER	0	-0.050	-0.034	67.547	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	212	ARG	1	0.825	0.904	68.946	4.454	4.454	0.000	0.000	0.000	0.000
148	A	213	THR	0	-0.037	-0.006	66.752	0.006	0.006	0.000	0.000	0.000	0.000
149	A	214	SER	0	0.015	0.024	69.063	0.034	0.034	0.000	0.000	0.000	0.000
150	A	215	GLU	-1	-0.901	-0.964	66.575	-4.821	-4.821	0.000	0.000	0.000	0.000
151	A	216	VAL	0	-0.040	-0.011	65.993	0.034	0.034	0.000	0.000	0.000	0.000
152	A	217	ILE	0	0.020	0.004	63.223	-0.111	-0.111	0.000	0.000	0.000	0.000
153	A	218	ASN	0	0.007	-0.012	62.728	0.079	0.079	0.000	0.000	0.000	0.000
154	A	219	MET	0	-0.018	0.003	61.442	0.073	0.073	0.000	0.000	0.000	0.000
155	A	220	LEU	0	-0.042	-0.005	59.424	-0.103	-0.103	0.000	0.000	0.000	0.000
156	A	221	THR	0	-0.068	-0.060	60.710	0.076	0.076	0.000	0.000	0.000	0.000
157	A	222	ALA	0	0.052	0.028	60.219	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	223	ILE	0	-0.026	-0.011	58.545	0.093	0.093	0.000	0.000	0.000	0.000
159	A	224	SER	0	0.027	-0.021	61.034	-0.091	-0.091	0.000	0.000	0.000	0.000
160	A	225	ASP	-1	-0.869	-0.913	62.794	-4.849	-4.849	0.000	0.000	0.000	0.000
161	A	226	GLY	0	-0.008	0.002	64.090	-0.047	-0.047	0.000	0.000	0.000	0.000
162	A	227	VAL	0	-0.067	-0.032	65.760	0.060	0.060	0.000	0.000	0.000	0.000
163	A	228	TYR	0	-0.040	-0.050	64.571	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	229	GLY	0	0.051	0.025	65.099	0.100	0.100	0.000	0.000	0.000	0.000
165	A	230	LYS	1	0.825	0.930	64.057	4.833	4.833	0.000	0.000	0.000	0.000
166	A	231	THR	0	0.047	0.028	65.748	0.088	0.088	0.000	0.000	0.000	0.000
167	A	232	TYR	0	-0.068	-0.062	65.701	-0.092	-0.092	0.000	0.000	0.000	0.000
168	A	233	LEU	0	-0.005	0.020	67.166	0.082	0.082	0.000	0.000	0.000	0.000
169	A	234	LEU	0	0.005	-0.008	68.428	-0.068	-0.068	0.000	0.000	0.000	0.000
170	A	235	VAL	0	0.040	0.027	70.888	0.041	0.041	0.000	0.000	0.000	0.000
171	A	236	PRO	0	-0.092	-0.033	73.273	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	237	ASP	-1	-0.787	-0.916	76.565	-4.086	-4.086	0.000	0.000	0.000	0.000
173	A	238	ASP	-1	-0.966	-0.977	79.501	-3.908	-3.908	0.000	0.000	0.000	0.000
174	A	239	ILE	0	-0.107	-0.054	78.152	0.056	0.056	0.000	0.000	0.000	0.000
175	A	240	GLU	-1	-0.927	-0.954	79.558	-3.972	-3.972	0.000	0.000	0.000	0.000
176	A	241	ARG	1	0.768	0.854	81.394	3.880	3.880	0.000	0.000	0.000	0.000
177	A	242	GLU	-1	-0.907	-0.954	82.103	-3.675	-3.675	0.000	0.000	0.000	0.000
178	A	243	PHE	0	-0.065	-0.031	81.479	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	244	ASP	-1	-0.812	-0.900	78.557	-4.005	-4.005	0.000	0.000	0.000	0.000
180	A	245	THR	0	0.079	0.042	74.990	0.021	0.021	0.000	0.000	0.000	0.000
181	A	246	ARG	1	0.815	0.924	76.667	3.870	3.870	0.000	0.000	0.000	0.000
182	A	247	GLU	-1	-0.797	-0.914	71.643	-4.458	-4.458	0.000	0.000	0.000	0.000
183	A	248	ILE	0	-0.028	-0.013	73.646	0.066	0.066	0.000	0.000	0.000	0.000
184	A	249	ARG	1	0.797	0.891	66.095	4.565	4.565	0.000	0.000	0.000	0.000
185	A	250	VAL	0	-0.012	0.000	71.192	0.073	0.073	0.000	0.000	0.000	0.000
186	A	251	PHE	0	0.036	0.013	70.179	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	252	GLU	-1	-0.689	-0.794	69.495	-4.551	-4.551	0.000	0.000	0.000	0.000
188	A	253	ILE	0	0.021	0.012	69.377	-0.083	-0.083	0.000	0.000	0.000	0.000
189	A	254	GLY	0	0.067	0.022	69.583	0.078	0.078	0.000	0.000	0.000	0.000
190	A	255	PHE	0	-0.008	-0.007	69.041	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	256	ILE	0	0.026	0.022	63.680	0.010	0.010	0.000	0.000	0.000	0.000
192	A	257	LYS	1	0.876	0.938	67.010	4.411	4.411	0.000	0.000	0.000	0.000
193	A	258	ARG	1	0.819	0.897	64.017	4.951	4.951	0.000	0.000	0.000	0.000
194	A	259	TRP	0	-0.011	-0.010	68.692	0.073	0.073	0.000	0.000	0.000	0.000
195	A	260	LEU	0	-0.014	-0.022	69.238	0.018	0.018	0.000	0.000	0.000	0.000
196	A	261	ASN	0	-0.011	-0.001	67.944	0.012	0.012	0.000	0.000	0.000	0.000
197	A	262	ASP	-1	-0.882	-0.939	63.204	-5.041	-5.041	0.000	0.000	0.000	0.000
198	A	263	MET	0	-0.068	-0.039	62.166	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	264	PRO	0	-0.026	0.012	61.643	0.096	0.096	0.000	0.000	0.000	0.000
200	A	265	LEU	0	-0.006	-0.007	64.795	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	266	LEU	0	0.008	0.014	63.810	0.027	0.027	0.000	0.000	0.000	0.000
202	A	267	GLN	0	0.034	0.013	67.916	0.021	0.021	0.000	0.000	0.000	0.000
203	A	268	THR	0	-0.007	0.001	71.632	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	269	THR	0	-0.095	-0.083	73.046	0.027	0.027	0.000	0.000	0.000	0.000
205	A	270	ASN	0	-0.027	-0.021	74.583	0.105	0.105	0.000	0.000	0.000	0.000
206	A	271	TYR	0	-0.013	-0.019	74.280	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	272	MET	0	0.012	0.025	75.147	0.058	0.058	0.000	0.000	0.000	0.000
208	A	273	VAL	0	0.005	0.003	75.177	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	274	LEU	0	0.034	0.013	75.262	0.051	0.051	0.000	0.000	0.000	0.000
210	A	275	PRO	0	0.024	0.016	75.797	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	276	LYS	1	0.884	0.946	72.014	4.270	4.270	0.000	0.000	0.000	0.000
212	A	277	ASN	0	0.011	-0.003	75.093	0.024	0.024	0.000	0.000	0.000	0.000
213	A	278	SER	0	-0.003	-0.012	70.447	0.021	0.021	0.000	0.000	0.000	0.000
214	A	279	LYS	1	0.968	0.988	66.451	4.635	4.635	0.000	0.000	0.000	0.000
215	A	280	ALA	0	-0.025	-0.004	65.837	-0.077	-0.077	0.000	0.000	0.000	0.000
216	A	281	LYS	1	0.764	0.884	65.978	4.267	4.267	0.000	0.000	0.000	0.000
217	A	282	VAL	0	0.010	0.021	61.906	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	283	CYS	0	-0.104	-0.054	64.242	0.004	0.004	0.000	0.000	0.000	0.000
219	A	284	THR	0	0.013	0.019	61.616	-0.079	-0.079	0.000	0.000	0.000	0.000
220	A	285	ILE	0	0.008	-0.004	62.550	0.082	0.082	0.000	0.000	0.000	0.000
221	A	286	ALA	0	-0.023	0.016	62.715	-0.097	-0.097	0.000	0.000	0.000	0.000
222	A	287	VAL	0	0.016	0.002	63.157	0.083	0.083	0.000	0.000	0.000	0.000
223	A	288	GLY	0	0.101	0.057	64.664	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	289	GLU	-1	-0.800	-0.897	66.686	-4.514	-4.514	0.000	0.000	0.000	0.000
225	A	290	LEU	0	-0.037	-0.021	69.932	0.061	0.061	0.000	0.000	0.000	0.000
226	A	291	THR	0	-0.030	-0.012	70.506	0.060	0.060	0.000	0.000	0.000	0.000
227	A	292	LEU	0	-0.046	-0.011	67.249	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	293	ALA	0	0.057	0.041	68.198	0.076	0.076	0.000	0.000	0.000	0.000
229	A	294	SER	0	-0.032	-0.038	67.467	-0.117	-0.117	0.000	0.000	0.000	0.000
230	A	295	LEU	0	0.017	0.023	65.497	0.075	0.075	0.000	0.000	0.000	0.000
231	A	297	VAL	0	0.074	0.036	65.603	0.072	0.072	0.000	0.000	0.000	0.000
232	A	298	GLU	-1	-0.822	-0.904	67.656	-4.371	-4.371	0.000	0.000	0.000	0.000
233	A	299	GLU	-1	-0.815	-0.892	63.113	-4.857	-4.857	0.000	0.000	0.000	0.000
234	A	300	SER	0	-0.025	-0.032	59.933	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	301	THR	0	-0.072	-0.039	58.995	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	302	VAL	0	0.030	0.022	61.464	0.040	0.040	0.000	0.000	0.000	0.000
237	A	303	LEU	0	-0.017	-0.018	63.438	-0.068	-0.068	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.007	0.010	64.765	0.055	0.055	0.000	0.000	0.000	0.000
239	A	305	TYR	0	-0.071	-0.033	66.597	0.006	0.006	0.000	0.000	0.000	0.000
240	A	306	HIS	0	0.020	0.009	66.478	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	307	ASP	-1	-0.853	-0.929	71.446	-4.071	-4.071	0.000	0.000	0.000	0.000
242	A	308	SER	0	-0.077	-0.044	72.779	0.043	0.043	0.000	0.000	0.000	0.000
243	A	309	SER	0	-0.072	-0.046	72.333	0.018	0.018	0.000	0.000	0.000	0.000
244	A	310	GLY	0	-0.019	0.011	75.222	0.021	0.021	0.000	0.000	0.000	0.000
245	A	311	SER	0	-0.040	-0.036	75.706	0.021	0.021	0.000	0.000	0.000	0.000
246	A	312	GLN	0	-0.031	-0.005	70.967	0.020	0.020	0.000	0.000	0.000	0.000
247	A	313	ASP	-1	-0.866	-0.932	70.926	-4.205	-4.205	0.000	0.000	0.000	0.000
248	A	314	GLY	0	0.021	0.014	71.959	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	315	ILE	0	-0.075	-0.045	67.062	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	316	LEU	0	-0.029	-0.004	71.341	0.051	0.051	0.000	0.000	0.000	0.000
251	A	317	VAL	0	0.004	0.012	70.804	-0.077	-0.077	0.000	0.000	0.000	0.000
252	A	318	VAL	0	-0.029	-0.022	72.053	0.073	0.073	0.000	0.000	0.000	0.000
253	A	319	THR	0	0.008	-0.003	72.223	-0.110	-0.110	0.000	0.000	0.000	0.000
254	A	320	LEU	0	-0.039	-0.023	72.967	0.068	0.068	0.000	0.000	0.000	0.000
255	A	321	GLY	0	0.089	0.044	73.131	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	322	ILE	0	-0.019	-0.023	70.963	0.006	0.006	0.000	0.000	0.000	0.000
257	A	323	PHE	0	-0.031	-0.003	73.818	0.003	0.003	0.000	0.000	0.000	0.000
258	A	324	TRP	0	0.005	0.015	77.578	0.018	0.018	0.000	0.000	0.000	0.000
259	A	325	ALA	0	0.000	-0.014	80.053	0.037	0.037	0.000	0.000	0.000	0.000
260	A	326	THR	0	0.005	-0.014	81.727	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	327	PRO	0	-0.011	-0.004	79.901	0.012	0.012	0.000	0.000	0.000	0.000
262	A	328	MET	0	-0.044	0.012	77.443	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	329	ASP	-1	-0.858	-0.907	76.570	-4.057	-4.057	0.000	0.000	0.000	0.000
264	A	330	HIS	0	-0.028	-0.035	76.046	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	331	ILE	0	-0.003	0.013	76.090	0.067	0.067	0.000	0.000	0.000	0.000
266	A	332	GLU	-1	-0.963	-0.975	75.231	-4.113	-4.113	0.000	0.000	0.000	0.000
267	A	333	GLU	-1	-0.817	-0.927	70.729	-4.343	-4.343	0.000	0.000	0.000	0.000
268	A	334	VAL	0	0.034	0.008	73.549	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	335	ILE	0	0.043	0.009	67.425	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	336	PRO	0	-0.030	-0.015	69.200	0.034	0.034	0.000	0.000	0.000	0.000
271	A	337	VAL	0	0.002	0.003	68.581	-0.081	-0.081	0.000	0.000	0.000	0.000
272	A	338	ALA	0	-0.003	0.004	68.520	0.041	0.041	0.000	0.000	0.000	0.000
273	A	339	HIS	0	0.007	0.006	64.153	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	340	PRO	0	0.027	0.015	65.254	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	341	SER	0	0.011	0.005	60.861	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	342	MET	0	-0.066	-0.014	60.274	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	343	LYS	1	0.896	0.940	58.108	5.097	5.097	0.000	0.000	0.000	0.000
278	A	344	LYS	1	0.876	0.912	58.201	5.135	5.135	0.000	0.000	0.000	0.000
279	A	345	ILE	0	0.014	0.009	59.184	-0.110	-0.110	0.000	0.000	0.000	0.000
280	A	346	HIS	0	-0.029	-0.014	56.005	0.007	0.007	0.000	0.000	0.000	0.000
281	A	347	ILE	0	-0.013	-0.007	57.089	-0.085	-0.085	0.000	0.000	0.000	0.000
282	A	348	THR	0	-0.045	-0.038	54.350	0.040	0.040	0.000	0.000	0.000	0.000
283	A	349	ASN	0	-0.023	-0.028	55.442	0.014	0.014	0.000	0.000	0.000	0.000
284	A	350	HIS	0	0.056	0.046	55.627	-0.107	-0.107	0.000	0.000	0.000	0.000
285	A	351	ARG	1	0.816	0.915	55.847	5.643	5.643	0.000	0.000	0.000	0.000
286	A	352	GLY	0	0.032	0.003	58.266	-0.102	-0.102	0.000	0.000	0.000	0.000
287	A	353	PHE	0	-0.038	-0.022	60.561	0.000	0.000	0.000	0.000	0.000	0.000
288	A	354	ILE	0	-0.035	-0.019	62.528	0.017	0.017	0.000	0.000	0.000	0.000
289	A	355	LYS	1	0.808	0.880	63.309	4.904	4.904	0.000	0.000	0.000	0.000
290	A	356	ASP	-1	-0.919	-0.959	66.652	-4.460	-4.460	0.000	0.000	0.000	0.000
291	A	357	SER	0	-0.024	-0.009	69.752	0.036	0.036	0.000	0.000	0.000	0.000
292	A	358	ILE	0	-0.046	-0.029	67.032	0.028	0.028	0.000	0.000	0.000	0.000
293	A	359	ALA	0	-0.001	0.020	66.505	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	360	THR	0	-0.081	-0.029	62.118	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	361	TRP	0	0.022	-0.018	60.207	-0.060	-0.060	0.000	0.000	0.000	0.000
296	A	362	MET	0	-0.047	-0.015	54.897	0.041	0.041	0.000	0.000	0.000	0.000
297	A	363	VAL	0	0.047	0.017	56.296	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	364	PRO	0	-0.013	-0.005	52.735	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	365	ALA	0	0.023	0.016	54.797	0.099	0.099	0.000	0.000	0.000	0.000
300	A	366	LEU	0	-0.054	-0.032	54.159	-0.104	-0.104	0.000	0.000	0.000	0.000
301	A	367	ALA	0	0.044	0.017	56.263	0.086	0.086	0.000	0.000	0.000	0.000
302	A	368	SER	0	-0.038	-0.058	56.903	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	369	GLU	-1	-0.813	-0.870	56.140	-5.032	-5.032	0.000	0.000	0.000	0.000
304	A	370	LYS	1	0.845	0.935	50.887	5.584	5.584	0.000	0.000	0.000	0.000
305	A	371	GLN	0	-0.086	-0.071	48.846	-0.191	-0.191	0.000	0.000	0.000	0.000
306	A	372	GLU	-1	-0.973	-0.985	51.396	-5.233	-5.233	0.000	0.000	0.000	0.000
307	A	373	GLU	-1	-0.918	-0.964	51.072	-5.515	-5.515	0.000	0.000	0.000	0.000
308	A	374	GLN	0	-0.044	-0.036	47.893	-0.177	-0.177	0.000	0.000	0.000	0.000
309	A	375	LYS	1	0.892	0.957	46.260	5.922	5.922	0.000	0.000	0.000	0.000
310	A	376	GLY	0	0.031	0.014	43.897	-0.117	-0.117	0.000	0.000	0.000	0.000
311	A	377	CYS	0	-0.045	0.021	41.510	-0.118	-0.118	0.000	0.000	0.000	0.000
312	A	378	LEU	0	0.056	0.021	41.780	-0.169	-0.169	0.000	0.000	0.000	0.000
313	A	379	GLU	-1	-0.837	-0.911	41.669	-6.433	-6.433	0.000	0.000	0.000	0.000
314	A	380	SER	0	-0.022	-0.027	38.267	-0.206	-0.206	0.000	0.000	0.000	0.000
315	A	381	ALA	0	-0.003	-0.007	37.101	-0.227	-0.227	0.000	0.000	0.000	0.000
316	A	382	CYS	0	-0.129	-0.018	37.135	-0.064	-0.064	0.000	0.000	0.000	0.000
317	A	383	GLN	0	-0.038	-0.036	36.052	-0.078	-0.078	0.000	0.000	0.000	0.000
318	A	384	ARG	1	0.905	0.960	32.308	7.806	7.806	0.000	0.000	0.000	0.000
319	A	385	LYS	1	0.878	0.956	32.019	8.214	8.214	0.000	0.000	0.000	0.000
320	A	386	THR	0	-0.021	-0.020	33.331	0.023	0.023	0.000	0.000	0.000	0.000
321	A	387	TYR	0	0.050	0.029	34.545	0.137	0.137	0.000	0.000	0.000	0.000
322	A	388	PRO	0	-0.054	-0.044	34.693	0.131	0.131	0.000	0.000	0.000	0.000
323	A	389	MET	0	0.001	0.021	37.581	0.154	0.154	0.000	0.000	0.000	0.000
324	A	391	ASN	0	0.039	-0.005	39.636	0.235	0.235	0.000	0.000	0.000	0.000
325	A	392	GLN	0	-0.058	-0.025	42.372	0.035	0.035	0.000	0.000	0.000	0.000
326	A	393	ALA	0	0.019	0.022	44.680	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	394	SER	0	0.042	0.016	46.299	0.041	0.041	0.000	0.000	0.000	0.000
328	A	395	TRP	0	0.027	0.010	48.259	0.040	0.040	0.000	0.000	0.000	0.000
329	A	396	GLU	-1	-0.803	-0.886	50.821	-5.240	-5.240	0.000	0.000	0.000	0.000
330	A	397	PRO	0	0.027	0.018	51.727	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	398	PHE	0	0.038	0.021	44.283	0.011	0.011	0.000	0.000	0.000	0.000
332	A	399	GLY	0	0.029	0.025	49.525	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	400	GLY	0	-0.020	-0.008	51.025	0.043	0.043	0.000	0.000	0.000	0.000
334	A	401	ARG	1	0.913	0.950	49.861	5.745	5.745	0.000	0.000	0.000	0.000
335	A	402	GLN	0	-0.006	0.011	51.124	0.098	0.098	0.000	0.000	0.000	0.000
336	A	403	LEU	0	0.018	0.016	46.908	-0.078	-0.078	0.000	0.000	0.000	0.000
337	A	404	PRO	0	-0.010	-0.016	49.249	0.097	0.097	0.000	0.000	0.000	0.000
338	A	405	SER	0	-0.005	-0.032	51.015	-0.104	-0.104	0.000	0.000	0.000	0.000
339	A	406	TYR	0	-0.010	-0.014	47.531	0.014	0.014	0.000	0.000	0.000	0.000
340	A	407	GLY	0	0.037	0.017	54.095	0.063	0.063	0.000	0.000	0.000	0.000
341	A	408	ARG	1	0.856	0.907	57.668	5.099	5.099	0.000	0.000	0.000	0.000
342	A	409	LEU	0	0.040	0.020	59.966	0.058	0.058	0.000	0.000	0.000	0.000
343	A	410	THR	0	-0.069	-0.062	63.267	-0.043	-0.043	0.000	0.000	0.000	0.000
344	A	411	LEU	0	0.055	0.043	65.926	0.038	0.038	0.000	0.000	0.000	0.000
345	A	412	PRO	0	-0.018	-0.015	69.492	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	413	LEU	0	-0.003	0.002	70.850	0.048	0.048	0.000	0.000	0.000	0.000
347	A	414	ASP	-1	-0.816	-0.885	73.787	-4.084	-4.084	0.000	0.000	0.000	0.000
348	A	415	ALA	0	-0.042	-0.015	76.105	0.053	0.053	0.000	0.000	0.000	0.000
349	A	416	SER	0	-0.086	-0.058	77.519	0.050	0.050	0.000	0.000	0.000	0.000
350	A	417	VAL	0	-0.069	-0.035	74.688	0.023	0.023	0.000	0.000	0.000	0.000
351	A	418	ASP	-1	-0.891	-0.948	77.652	-3.946	-3.946	0.000	0.000	0.000	0.000
352	A	419	LEU	0	-0.024	-0.006	75.183	-0.060	-0.060	0.000	0.000	0.000	0.000
353	A	420	GLN	0	0.019	0.010	72.589	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	421	LEU	0	0.030	0.023	65.836	-0.056	-0.056	0.000	0.000	0.000	0.000
355	A	422	ASN	0	-0.070	-0.038	67.568	-0.037	-0.037	0.000	0.000	0.000	0.000
356	A	423	ILE	0	-0.008	0.012	61.550	-0.085	-0.085	0.000	0.000	0.000	0.000
357	A	424	SER	0	0.006	0.004	60.288	0.045	0.045	0.000	0.000	0.000	0.000
358	A	425	PHE	0	-0.019	-0.025	56.723	-0.056	-0.056	0.000	0.000	0.000	0.000
359	A	426	THR	0	0.051	0.040	53.561	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	427	TYR	0	-0.009	0.023	49.118	-0.081	-0.081	0.000	0.000	0.000	0.000
361	A	428	GLY	0	0.049	0.018	48.126	0.028	0.028	0.000	0.000	0.000	0.000
362	A	429	PRO	0	-0.056	-0.019	43.893	-0.040	-0.040	0.000	0.000	0.000	0.000
363	A	430	VAL	0	-0.004	0.000	43.066	0.127	0.127	0.000	0.000	0.000	0.000
364	A	431	ILE	0	0.021	0.021	44.501	-0.120	-0.120	0.000	0.000	0.000	0.000
365	A	432	LEU	0	-0.013	-0.017	41.397	0.058	0.058	0.000	0.000	0.000	0.000
366	A	433	ASN	0	-0.060	-0.033	45.109	0.033	0.033	0.000	0.000	0.000	0.000
367	A	434	GLY	0	0.076	0.037	47.921	0.044	0.044	0.000	0.000	0.000	0.000
368	A	435	ASP	-1	-0.816	-0.913	47.611	-6.131	-6.131	0.000	0.000	0.000	0.000
369	A	436	GLY	0	-0.026	-0.026	51.105	0.070	0.070	0.000	0.000	0.000	0.000
370	A	437	MET	0	-0.063	-0.036	51.306	-0.086	-0.086	0.000	0.000	0.000	0.000
371	A	438	ASP	-1	-0.759	-0.846	53.255	-5.526	-5.526	0.000	0.000	0.000	0.000
372	A	439	TYR	0	-0.041	-0.025	54.165	-0.091	-0.091	0.000	0.000	0.000	0.000
373	A	440	TYR	0	-0.006	-0.012	53.439	0.095	0.095	0.000	0.000	0.000	0.000
374	A	441	GLU	-1	-0.820	-0.885	56.275	-5.126	-5.126	0.000	0.000	0.000	0.000
375	A	442	SER	0	-0.048	-0.031	54.180	-0.117	-0.117	0.000	0.000	0.000	0.000
376	A	443	PRO	0	-0.014	-0.025	54.133	0.086	0.086	0.000	0.000	0.000	0.000
377	A	444	LEU	0	-0.031	0.021	54.449	0.072	0.072	0.000	0.000	0.000	0.000
378	A	445	LEU	0	0.074	0.007	57.281	0.004	0.004	0.000	0.000	0.000	0.000
379	A	446	ASN	0	0.043	0.033	59.349	0.112	0.112	0.000	0.000	0.000	0.000
380	A	447	SER	0	-0.086	-0.049	55.075	-0.043	-0.043	0.000	0.000	0.000	0.000
381	A	448	GLY	0	0.028	0.029	55.835	0.031	0.031	0.000	0.000	0.000	0.000
382	A	449	TRP	0	-0.008	-0.012	51.085	-0.101	-0.101	0.000	0.000	0.000	0.000
383	A	450	LEU	0	0.011	0.006	50.434	0.093	0.093	0.000	0.000	0.000	0.000
384	A	451	THR	0	-0.054	-0.048	49.298	-0.123	-0.123	0.000	0.000	0.000	0.000
385	A	452	ILE	0	0.012	0.005	47.340	0.117	0.117	0.000	0.000	0.000	0.000
386	A	453	PRO	0	0.007	0.004	47.246	-0.140	-0.140	0.000	0.000	0.000	0.000
387	A	454	PRO	0	-0.009	-0.002	42.802	-0.043	-0.043	0.000	0.000	0.000	0.000
388	A	455	LYS	1	0.870	0.962	42.980	6.710	6.710	0.000	0.000	0.000	0.000
389	A	456	ASP	-1	-0.882	-0.937	42.532	-6.830	-6.830	0.000	0.000	0.000	0.000
390	A	457	GLY	0	0.050	0.038	39.985	-0.065	-0.065	0.000	0.000	0.000	0.000
391	A	458	THR	0	-0.153	-0.110	38.198	-0.249	-0.249	0.000	0.000	0.000	0.000
392	A	459	ILE	0	-0.025	-0.030	38.025	-0.157	-0.157	0.000	0.000	0.000	0.000
393	A	460	SER	0	0.040	0.035	38.934	0.021	0.021	0.000	0.000	0.000	0.000
394	A	461	GLY	0	0.025	0.013	40.565	0.040	0.040	0.000	0.000	0.000	0.000
395	A	462	LEU	0	-0.051	-0.032	42.237	-0.144	-0.144	0.000	0.000	0.000	0.000
396	A	463	ILE	0	0.028	0.008	44.771	0.144	0.144	0.000	0.000	0.000	0.000
397	A	464	ASN	0	0.221	0.115	45.859	-0.264	-0.264	0.000	0.000	0.000	0.000
398	A	465	LYS	0	0.000	0.013	46.923	0.084	0.084	0.000	0.000	0.000	0.000
399	A	466	ALA	0	0.000	-0.002	50.945	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	467	GLY	0	0.058	0.026	54.143	0.044	0.044	0.000	0.000	0.000	0.000
401	A	468	ARG	1	0.921	0.937	56.926	4.796	4.796	0.000	0.000	0.000	0.000
402	A	469	GLY	0	0.022	0.029	60.173	0.054	0.054	0.000	0.000	0.000	0.000
403	A	470	ASP	-1	-0.881	-0.923	59.068	-5.088	-5.088	0.000	0.000	0.000	0.000
404	A	471	GLN	0	-0.052	-0.057	58.006	0.040	0.040	0.000	0.000	0.000	0.000
405	A	472	PHE	0	-0.040	-0.002	57.227	0.008	0.008	0.000	0.000	0.000	0.000
406	A	473	THR	0	-0.002	-0.003	52.552	-0.083	-0.083	0.000	0.000	0.000	0.000
407	A	474	VAL	0	0.005	-0.005	49.785	0.027	0.027	0.000	0.000	0.000	0.000
408	A	475	LEU	0	-0.129	-0.030	47.531	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	476	PRO	0	0.055	-0.051	43.091	0.028	0.028	0.000	0.000	0.000	0.000
410	A	477	NME	0	1.807	2.036	45.206	-0.250	-0.250	0.000	0.000	0.000	0.000
411	A	477	ACE	0	-1.805	-1.322	43.716	0.211	0.211	0.000	0.000	0.000	0.000
412	A	478	VAL	0	-0.452	-0.941	40.343	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	479	LEU	0	-0.047	-0.021	39.025	0.077	0.077	0.000	0.000	0.000	0.000
414	A	480	THR	0	-0.037	-0.008	39.801	0.029	0.029	0.000	0.000	0.000	0.000
415	A	481	PHE	0	0.056	0.002	32.576	-0.043	-0.043	0.000	0.000	0.000	0.000
416	A	482	ALA	0	0.050	0.032	36.827	0.169	0.169	0.000	0.000	0.000	0.000
417	A	483	PRO	0	-0.058	-0.019	35.661	-0.237	-0.237	0.000	0.000	0.000	0.000
418	A	484	ARG	1	0.899	0.939	28.456	8.999	8.999	0.000	0.000	0.000	0.000
419	A	485	GLU	-1	-0.877	-0.921	33.215	-8.277	-8.277	0.000	0.000	0.000	0.000
420	A	486	SER	0	-0.003	-0.024	36.695	0.035	0.035	0.000	0.000	0.000	0.000
421	A	487	SER	0	0.019	0.003	39.737	0.153	0.153	0.000	0.000	0.000	0.000
422	A	488	GLY	0	-0.001	0.015	40.327	0.047	0.047	0.000	0.000	0.000	0.000
423	A	489	ASN	0	0.035	0.011	41.341	-0.115	-0.115	0.000	0.000	0.000	0.000
424	A	491	TYR	0	0.089	0.015	40.583	-0.094	-0.094	0.000	0.000	0.000	0.000
425	A	492	LEU	0	-0.010	-0.004	36.232	0.148	0.148	0.000	0.000	0.000	0.000
426	A	493	PRO	0	0.085	0.050	39.116	-0.153	-0.153	0.000	0.000	0.000	0.000
427	A	494	ILE	0	-0.021	-0.019	34.739	-0.226	-0.226	0.000	0.000	0.000	0.000
428	A	495	GLN	0	0.044	0.025	34.434	0.168	0.168	0.000	0.000	0.000	0.000
429	A	496	THR	0	0.007	-0.002	30.722	-0.090	-0.090	0.000	0.000	0.000	0.000
430	A	497	SER	0	0.064	0.027	31.760	-0.120	-0.120	0.000	0.000	0.000	0.000
431	A	498	GLN	0	-0.044	-0.006	25.637	-0.018	-0.018	0.000	0.000	0.000	0.000
432	A	499	ILE	0	-0.022	-0.024	28.743	-0.227	-0.227	0.000	0.000	0.000	0.000
433	A	500	ARG	1	0.892	0.945	31.446	8.710	8.710	0.000	0.000	0.000	0.000
434	A	501	ASP	-1	-0.820	-0.907	34.664	-8.405	-8.405	0.000	0.000	0.000	0.000
435	A	502	ARG	1	0.891	0.926	34.329	8.451	8.451	0.000	0.000	0.000	0.000
436	A	503	ASP	-1	-0.847	-0.921	39.099	-7.626	-7.626	0.000	0.000	0.000	0.000
437	A	504	VAL	0	-0.049	-0.025	39.771	0.199	0.199	0.000	0.000	0.000	0.000
438	A	505	LEU	0	-0.036	-0.012	42.008	0.013	0.013	0.000	0.000	0.000	0.000
439	A	506	ILE	0	0.008	0.005	44.834	0.076	0.076	0.000	0.000	0.000	0.000
440	A	507	GLU	-1	-0.873	-0.913	42.499	-7.341	-7.341	0.000	0.000	0.000	0.000
441	A	508	SER	0	0.000	-0.013	46.658	0.085	0.085	0.000	0.000	0.000	0.000
442	A	509	ASN	0	0.025	0.008	48.755	-0.068	-0.068	0.000	0.000	0.000	0.000
443	A	510	ILE	0	0.010	0.023	45.712	-0.040	-0.040	0.000	0.000	0.000	0.000
444	A	511	VAL	0	0.011	0.020	49.935	0.106	0.106	0.000	0.000	0.000	0.000
445	A	512	VAL	0	0.041	0.009	50.540	-0.143	-0.143	0.000	0.000	0.000	0.000
446	A	513	LEU	0	-0.032	-0.012	50.952	0.129	0.129	0.000	0.000	0.000	0.000
447	A	514	PRO	0	0.043	0.015	53.324	-0.084	-0.084	0.000	0.000	0.000	0.000
448	A	515	THR	0	-0.022	-0.008	51.949	0.009	0.009	0.000	0.000	0.000	0.000
449	A	516	GLN	0	0.008	0.005	53.015	0.022	0.022	0.000	0.000	0.000	0.000
450	A	517	SER	0	0.036	0.025	48.494	-0.026	-0.026	0.000	0.000	0.000	0.000
451	A	518	ILE	0	0.016	0.008	47.200	0.080	0.080	0.000	0.000	0.000	0.000
452	A	519	ARG	1	0.865	0.939	47.000	5.958	5.958	0.000	0.000	0.000	0.000
453	A	520	TYR	0	-0.013	-0.017	42.225	0.146	0.146	0.000	0.000	0.000	0.000
454	A	521	VAL	0	-0.018	-0.015	47.661	-0.128	-0.128	0.000	0.000	0.000	0.000
455	A	522	ILE	0	-0.012	0.008	44.623	0.094	0.094	0.000	0.000	0.000	0.000
456	A	523	ALA	0	-0.009	-0.008	47.496	-0.055	-0.055	0.000	0.000	0.000	0.000
457	A	524	THR	0	0.002	-0.026	42.698	0.068	0.068	0.000	0.000	0.000	0.000
458	A	525	TYR	0	-0.020	-0.017	46.099	0.060	0.060	0.000	0.000	0.000	0.000
459	A	526	ASP	-1	-0.754	-0.843	42.601	-7.625	-7.625	0.000	0.000	0.000	0.000
460	A	527	ILE	0	-0.041	-0.026	43.498	0.135	0.135	0.000	0.000	0.000	0.000
461	A	528	SER	0	-0.026	-0.025	40.073	-0.007	-0.007	0.000	0.000	0.000	0.000
462	A	529	ARG	1	0.755	0.868	41.836	7.282	7.282	0.000	0.000	0.000	0.000
463	A	530	SER	0	-0.016	-0.032	44.616	0.016	0.016	0.000	0.000	0.000	0.000
464	A	531	ASP	-1	-0.838	-0.881	47.370	-6.328	-6.328	0.000	0.000	0.000	0.000
465	A	532	HIS	0	0.070	0.039	47.981	-0.038	-0.038	0.000	0.000	0.000	0.000
466	A	533	ALA	0	-0.006	-0.014	47.162	0.111	0.111	0.000	0.000	0.000	0.000
467	A	534	ILE	0	0.027	0.041	48.169	-0.070	-0.070	0.000	0.000	0.000	0.000
468	A	535	VAL	0	-0.044	-0.031	43.867	0.027	0.027	0.000	0.000	0.000	0.000
469	A	536	TYR	0	-0.014	-0.026	46.482	-0.015	-0.015	0.000	0.000	0.000	0.000
470	A	537	TYR	0	0.016	0.005	39.764	-0.219	-0.219	0.000	0.000	0.000	0.000
471	A	538	VAL	0	-0.014	-0.005	44.889	0.151	0.151	0.000	0.000	0.000	0.000
472	A	539	TYR	0	0.014	-0.007	39.841	-0.290	-0.290	0.000	0.000	0.000	0.000
473	A	540	ASP	-1	-0.837	-0.952	43.997	-6.569	-6.569	0.000	0.000	0.000	0.000
474	A	541	PRO	0	-0.003	-0.008	42.315	-0.126	-0.126	0.000	0.000	0.000	0.000
475	A	542	ILE	0	0.020	0.047	42.980	-0.085	-0.085	0.000	0.000	0.000	0.000
476	A	543	ARG	1	0.880	0.926	41.650	7.091	7.091	0.000	0.000	0.000	0.000
477	A	544	THR	0	0.016	-0.005	38.194	-0.288	-0.288	0.000	0.000	0.000	0.000
478	A	545	ILE	0	-0.032	0.002	40.645	0.003	0.003	0.000	0.000	0.000	0.000
479	A	546	SER	0	0.007	0.016	40.667	0.156	0.156	0.000	0.000	0.000	0.000
480	A	547	TYR	0	-0.034	-0.020	41.175	-0.174	-0.174	0.000	0.000	0.000	0.000
481	A	548	THR	0	0.009	0.002	40.973	0.128	0.128	0.000	0.000	0.000	0.000
482	A	549	HIS	0	0.006	0.001	43.575	-0.145	-0.145	0.000	0.000	0.000	0.000
483	A	550	PRO	0	-0.017	0.000	45.269	0.101	0.101	0.000	0.000	0.000	0.000
484	A	551	PHE	0	0.004	-0.005	47.731	0.088	0.088	0.000	0.000	0.000	0.000
485	A	552	ARG	1	0.821	0.890	48.231	6.427	6.427	0.000	0.000	0.000	0.000
486	A	553	LEU	0	0.014	0.012	51.525	0.122	0.122	0.000	0.000	0.000	0.000
487	A	554	THR	0	-0.042	-0.026	53.939	-0.047	-0.047	0.000	0.000	0.000	0.000
488	A	555	THR	0	-0.015	-0.004	56.052	0.010	0.010	0.000	0.000	0.000	0.000
489	A	556	LYS	1	0.902	0.961	49.734	6.260	6.260	0.000	0.000	0.000	0.000
490	A	557	GLY	0	0.053	0.023	52.249	0.136	0.136	0.000	0.000	0.000	0.000
491	A	558	ARG	1	0.813	0.904	49.158	5.851	5.851	0.000	0.000	0.000	0.000
492	A	559	PRO	0	-0.025	-0.010	48.755	0.131	0.131	0.000	0.000	0.000	0.000
493	A	560	ASP	-1	-0.855	-0.907	51.253	-5.720	-5.720	0.000	0.000	0.000	0.000
494	A	561	PHE	0	-0.041	-0.034	52.886	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	562	LEU	0	0.014	0.023	49.224	0.044	0.044	0.000	0.000	0.000	0.000
496	A	563	ARG	1	0.860	0.924	53.023	5.329	5.329	0.000	0.000	0.000	0.000
497	A	564	ILE	0	-0.015	-0.009	51.557	0.011	0.011	0.000	0.000	0.000	0.000
498	A	565	GLU	-1	-0.826	-0.896	54.870	-5.141	-5.141	0.000	0.000	0.000	0.000
499	A	566	CYS	0	-0.040	-0.014	53.330	-0.061	-0.061	0.000	0.000	0.000	0.000
500	A	567	PHE	0	0.052	0.020	56.121	0.035	0.035	0.000	0.000	0.000	0.000
501	A	568	VAL	0	0.005	0.002	54.447	-0.056	-0.056	0.000	0.000	0.000	0.000
502	A	569	TRP	0	-0.019	-0.015	57.226	0.094	0.094	0.000	0.000	0.000	0.000
503	A	570	ASP	-1	-0.810	-0.891	59.087	-5.249	-5.249	0.000	0.000	0.000	0.000
504	A	571	ASP	-1	-0.884	-0.925	55.832	-5.656	-5.656	0.000	0.000	0.000	0.000
505	A	572	ASN	0	-0.095	-0.049	54.551	-0.200	-0.200	0.000	0.000	0.000	0.000
506	A	573	LEU	0	0.021	0.013	50.428	0.080	0.080	0.000	0.000	0.000	0.000
507	A	574	TRP	0	-0.001	-0.004	54.185	-0.019	-0.019	0.000	0.000	0.000	0.000
508	A	576	HIS	0	0.018	-0.022	55.968	-0.027	-0.027	0.000	0.000	0.000	0.000
509	A	577	GLN	0	0.042	0.040	53.896	-0.141	-0.141	0.000	0.000	0.000	0.000
510	A	578	PHE	0	0.016	-0.030	56.391	0.126	0.126	0.000	0.000	0.000	0.000
511	A	579	TYR	0	0.010	-0.002	51.035	-0.146	-0.146	0.000	0.000	0.000	0.000
512	A	580	ARG	1	0.907	0.954	56.133	5.329	5.329	0.000	0.000	0.000	0.000
513	A	581	PHE	0	-0.019	-0.023	53.876	-0.119	-0.119	0.000	0.000	0.000	0.000
514	A	582	GLU	-1	-0.838	-0.907	53.578	-5.621	-5.621	0.000	0.000	0.000	0.000
515	A	583	ALA	0	-0.017	-0.029	54.882	-0.115	-0.115	0.000	0.000	0.000	0.000
516	A	584	ASP	-1	-0.907	-0.960	53.843	-5.808	-5.808	0.000	0.000	0.000	0.000
517	A	585	ILE	0	-0.046	-0.032	55.937	0.026	0.026	0.000	0.000	0.000	0.000
518	A	586	ALA	0	-0.017	-0.001	59.656	0.029	0.029	0.000	0.000	0.000	0.000
519	A	587	ASN	0	-0.033	-0.018	62.375	-0.007	-0.007	0.000	0.000	0.000	0.000
520	A	588	SER	0	0.050	0.030	58.246	-0.029	-0.029	0.000	0.000	0.000	0.000
521	A	589	THR	0	0.014	0.034	59.407	-0.063	-0.063	0.000	0.000	0.000	0.000
522	A	590	THR	0	0.012	0.002	60.268	0.083	0.083	0.000	0.000	0.000	0.000
523	A	591	SER	0	-0.009	-0.004	59.865	-0.107	-0.107	0.000	0.000	0.000	0.000
524	A	592	VAL	0	-0.017	-0.007	57.818	0.035	0.035	0.000	0.000	0.000	0.000
525	A	593	GLU	-1	-0.810	-0.900	58.338	-5.312	-5.312	0.000	0.000	0.000	0.000
526	A	594	ASN	0	-0.078	-0.042	57.331	-0.017	-0.017	0.000	0.000	0.000	0.000
527	A	595	LEU	0	0.009	0.023	58.206	-0.061	-0.061	0.000	0.000	0.000	0.000
528	A	596	VAL	0	-0.033	-0.027	53.707	0.002	0.002	0.000	0.000	0.000	0.000
529	A	597	ARG	1	0.873	0.953	55.059	5.746	5.746	0.000	0.000	0.000	0.000
530	A	598	ILE	0	0.008	-0.007	48.995	-0.070	-0.070	0.000	0.000	0.000	0.000
531	A	599	ARG	1	0.941	0.980	51.524	6.044	6.044	0.000	0.000	0.000	0.000
532	A	600	PHE	0	0.069	0.045	43.185	-0.082	-0.082	0.000	0.000	0.000	0.000
533	A	601	SER	0	-0.057	-0.051	47.148	0.238	0.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:CYS)