FMO DATABASE

FMODB ID: ZY7LN

Calculation Name: 3inb-AC-Docking371-FmoPV-CD46: pose 11

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	492
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10031138.848662
FMO2-HF: Nuclear repulsion	9827296.419936
FMO2-HF: Total energy	-203842.428726
FMO2-MP2: Total energy	-204430.570378

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy (frag 1-122 : frag 123-492)

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.
-283.1665	-392.9994	564.2394	-367.8765	-86.5300	-0.2712

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.
-143.976	-127.221	40.566	-21.581	-35.739	-0.135

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 : 0.704 / q_NPA : 0.881

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	3.354	-46.483	-44.359	0.026	-1.005	-1.145	-0.003
4	C	4	PRO	0	-0.045	-0.017	3.633	3.285	3.575	0.001	-0.054	-0.236	0.000
19	C	19	TYR	0	0.076	0.029	2.173	-10.514	-8.296	1.966	-1.682	-2.502	-0.020
20	C	20	TYR	0	-0.041	-0.015	2.715	7.155	8.899	0.340	-0.407	-1.678	-0.001
21	C	21	GLU	-1	-0.894	-0.959	3.528	-41.509	-39.354	0.722	-1.200	-1.676	-0.011
22	C	22	ILE	0	-0.072	-0.043	2.327	-12.733	-10.569	4.626	-2.421	-4.368	-0.029
23	C	23	GLY	0	-0.024	-0.007	3.283	4.395	5.193	0.012	-0.176	-0.633	0.000
24	C	24	GLU	-1	-0.888	-0.922	3.457	-37.017	-36.070	0.008	-0.241	-0.714	-0.001
25	C	25	ARG	1	0.818	0.869	1.918	7.621	5.893	6.476	-1.889	-2.858	-0.040
26	C	26	VAL	0	-0.006	0.007	4.138	4.584	4.773	-0.001	-0.007	-0.181	0.000
43	C	43	HIS	0	-0.043	-0.025	5.805	-2.563	-2.535	-0.002	0.000	-0.026	0.000
44	C	44	THR	0	0.021	0.018	3.886	1.002	3.316	-0.021	-1.086	-1.208	-0.004
47	C	48	ARG	1	0.922	0.931	3.823	16.478	19.603	0.059	-1.383	-1.801	0.006
49	C	50	HIS	0	-0.021	-0.005	2.000	-1.257	-6.313	15.410	-4.552	-5.803	-0.027
50	C	51	THR	0	-0.077	-0.036	4.427	-5.558	-5.030	0.008	-0.117	-0.419	-0.001
51	C	52	TRP	0	0.008	0.015	2.240	-8.134	-3.452	10.939	-5.308	-10.313	-0.004
52	C	53	LEU	0	0.015	-0.010	4.795	-1.825	-1.813	-0.002	-0.011	0.000	0.000
53	C	54	PRO	0	-0.050	-0.032	4.234	0.223	0.444	-0.001	-0.042	-0.178	0.000
5	C	5	PRO	0	0.015	0.006	5.755	3.414	3.414	0.000	0.000	0.000	0.000
6	C	6	THR	0	-0.017	0.005	8.915	0.527	0.527	0.000	0.000	0.000	0.000
7	C	7	PHE	0	0.013	0.014	10.948	0.379	0.379	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.886	-0.954	15.500	-13.228	-13.228	0.000	0.000	0.000	0.000
9	C	9	ALA	0	0.071	0.053	17.417	0.211	0.211	0.000	0.000	0.000	0.000
10	C	10	MET	0	-0.030	0.009	11.817	0.586	0.586	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.882	-0.926	16.091	-15.144	-15.144	0.000	0.000	0.000	0.000
12	C	12	LEU	0	0.026	0.007	9.838	0.545	0.545	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.011	0.006	10.685	1.335	1.335	0.000	0.000	0.000	0.000
14	C	14	GLY	0	-0.040	-0.022	14.564	-0.119	-0.119	0.000	0.000	0.000	0.000
15	C	15	LYS	1	0.880	0.925	14.057	17.494	17.494	0.000	0.000	0.000	0.000
16	C	16	PRO	0	0.041	0.045	8.775	0.173	0.173	0.000	0.000	0.000	0.000
17	C	17	LYS	1	0.868	0.922	9.630	25.824	25.824	0.000	0.000	0.000	0.000
18	C	18	PRO	0	-0.069	-0.013	7.977	1.686	1.686	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.813	-0.890	6.301	-23.432	-23.432	0.000	0.000	0.000	0.000
28	C	28	TYR	0	-0.004	-0.032	8.878	0.697	0.697	0.000	0.000	0.000	0.000
29	C	29	LYS	1	0.827	0.922	11.564	16.231	16.231	0.000	0.000	0.000	0.000
30	C	30	CYS	0	-0.054	-0.044	15.302	-0.376	-0.376	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.836	0.917	17.871	16.113	16.113	0.000	0.000	0.000	0.000
32	C	32	LYS	1	0.930	0.956	20.885	10.929	10.929	0.000	0.000	0.000	0.000
33	C	33	GLY	0	0.036	0.020	24.399	-0.019	-0.019	0.000	0.000	0.000	0.000
34	C	34	TYR	0	-0.038	-0.013	21.279	0.157	0.157	0.000	0.000	0.000	0.000
35	C	35	PHE	0	-0.018	0.002	21.747	-0.168	-0.168	0.000	0.000	0.000	0.000
36	C	36	TYR	0	-0.032	-0.040	14.710	0.051	0.051	0.000	0.000	0.000	0.000
37	C	37	ILE	0	-0.013	0.007	19.036	0.515	0.515	0.000	0.000	0.000	0.000
38	C	38	PRO	0	-0.001	0.015	17.994	-0.494	-0.494	0.000	0.000	0.000	0.000
39	C	39	PRO	0	-0.043	-0.047	16.895	0.383	0.383	0.000	0.000	0.000	0.000
40	C	40	LEU	0	0.014	0.008	14.370	-0.475	-0.475	0.000	0.000	0.000	0.000
41	C	41	ALA	0	0.019	0.015	9.049	-0.088	-0.088	0.000	0.000	0.000	0.000
42	C	42	THR	0	0.055	0.026	10.331	-0.576	-0.576	0.000	0.000	0.000	0.000
48	C	49	ASN	0	-0.028	0.002	6.962	3.816	3.816	0.000	0.000	0.000	0.000
54	C	55	VAL	0	0.024	0.009	7.366	-0.862	-0.862	0.000	0.000	0.000	0.000
55	C	56	SER	0	-0.069	-0.006	10.278	0.435	0.435	0.000	0.000	0.000	0.000
56	C	57	ASP	-1	-0.820	-0.932	13.375	-16.328	-16.328	0.000	0.000	0.000	0.000
57	C	58	ASP	-1	-0.932	-0.968	16.007	-13.791	-13.791	0.000	0.000	0.000	0.000
58	C	59	ALA	0	-0.015	-0.007	15.264	0.565	0.565	0.000	0.000	0.000	0.000
59	C	61	TYR	0	-0.136	-0.149	18.907	0.503	0.503	0.000	0.000	0.000	0.000
60	C	62	ARG	1	0.887	0.936	22.625	11.008	11.008	0.000	0.000	0.000	0.000
61	C	63	GLU	-1	-0.894	-0.945	25.536	-9.762	-9.762	0.000	0.000	0.000	0.000
62	C	64	THR	0	-0.008	-0.017	28.160	0.084	0.084	0.000	0.000	0.000	0.000
63	C	65	CYS	0	-0.045	0.018	31.283	0.132	0.132	0.000	0.000	0.000	0.000
64	C	66	PRO	0	-0.038	-0.026	34.951	0.043	0.043	0.000	0.000	0.000	0.000
65	C	67	TYR	0	-0.002	0.001	37.486	0.017	0.017	0.000	0.000	0.000	0.000
66	C	68	ILE	0	-0.022	-0.009	39.158	0.123	0.123	0.000	0.000	0.000	0.000
67	C	69	ARG	1	0.898	0.978	42.438	6.127	6.127	0.000	0.000	0.000	0.000
68	C	70	ASP	-1	-0.870	-0.931	45.237	-6.473	-6.473	0.000	0.000	0.000	0.000
69	C	71	PRO	0	0.015	0.017	47.522	0.078	0.078	0.000	0.000	0.000	0.000
70	C	72	LEU	0	0.018	-0.001	50.672	0.060	0.060	0.000	0.000	0.000	0.000
71	C	73	ASN	0	-0.032	-0.022	54.287	0.051	0.051	0.000	0.000	0.000	0.000
72	C	74	GLY	0	0.045	0.004	52.011	0.051	0.051	0.000	0.000	0.000	0.000
73	C	75	GLN	0	-0.051	-0.012	47.401	-0.105	-0.105	0.000	0.000	0.000	0.000
74	C	76	ALA	0	0.016	-0.007	44.035	0.013	0.013	0.000	0.000	0.000	0.000
75	C	77	VAL	0	0.029	0.021	42.241	-0.126	-0.126	0.000	0.000	0.000	0.000
76	C	78	PRO	0	0.028	0.005	37.680	-0.070	-0.070	0.000	0.000	0.000	0.000
77	C	79	ALA	0	-0.020	0.000	38.968	-0.084	-0.084	0.000	0.000	0.000	0.000
78	C	80	ASN	0	-0.081	-0.055	34.710	-0.036	-0.036	0.000	0.000	0.000	0.000
79	C	81	GLY	0	-0.027	-0.011	34.586	-0.214	-0.214	0.000	0.000	0.000	0.000
80	C	82	THR	0	-0.035	-0.040	30.669	0.026	0.026	0.000	0.000	0.000	0.000
81	C	83	TYR	0	0.054	0.023	33.091	0.196	0.196	0.000	0.000	0.000	0.000
82	C	84	GLU	-1	-0.837	-0.871	27.991	-10.198	-10.198	0.000	0.000	0.000	0.000
83	C	85	PHE	0	0.071	0.007	25.459	0.292	0.292	0.000	0.000	0.000	0.000
84	C	86	GLY	0	-0.056	-0.022	31.046	-0.160	-0.160	0.000	0.000	0.000	0.000
85	C	87	TYR	0	-0.033	0.000	28.933	0.149	0.149	0.000	0.000	0.000	0.000
86	C	88	GLN	0	-0.007	-0.017	35.032	0.118	0.118	0.000	0.000	0.000	0.000
87	C	89	MET	0	-0.021	0.016	38.671	-0.012	-0.012	0.000	0.000	0.000	0.000
88	C	90	HIS	0	-0.027	-0.025	41.337	0.105	0.105	0.000	0.000	0.000	0.000
89	C	91	PHE	0	0.011	-0.003	44.530	-0.008	-0.008	0.000	0.000	0.000	0.000
90	C	92	ILE	0	0.002	0.012	47.371	0.060	0.060	0.000	0.000	0.000	0.000
91	C	93	CYS	0	-0.032	0.006	50.464	-0.049	-0.049	0.000	0.000	0.000	0.000
92	C	94	ASN	0	-0.007	-0.006	53.937	-0.082	-0.082	0.000	0.000	0.000	0.000
93	C	95	GLU	-1	-0.921	-0.965	55.943	-5.073	-5.073	0.000	0.000	0.000	0.000
94	C	96	GLY	0	-0.028	-0.016	59.080	0.053	0.053	0.000	0.000	0.000	0.000
95	C	97	TYR	0	-0.057	-0.042	57.709	0.091	0.091	0.000	0.000	0.000	0.000
96	C	98	TYR	0	-0.060	-0.027	57.529	-0.063	-0.063	0.000	0.000	0.000	0.000
97	C	99	LEU	0	0.049	0.018	50.758	0.011	0.011	0.000	0.000	0.000	0.000
98	C	100	ILE	0	-0.031	-0.009	55.158	0.051	0.051	0.000	0.000	0.000	0.000
99	C	101	GLY	0	0.000	-0.005	52.364	-0.036	-0.036	0.000	0.000	0.000	0.000
100	C	102	GLU	-1	-0.953	-0.982	47.481	-6.571	-6.571	0.000	0.000	0.000	0.000
101	C	103	GLU	-1	-0.920	-0.965	48.425	-6.270	-6.270	0.000	0.000	0.000	0.000
102	C	104	ILE	0	-0.032	-0.022	42.744	-0.095	-0.095	0.000	0.000	0.000	0.000
103	C	105	LEU	0	-0.017	0.018	42.205	0.019	0.019	0.000	0.000	0.000	0.000
104	C	106	TYR	0	0.037	0.010	38.218	-0.097	-0.097	0.000	0.000	0.000	0.000
105	C	108	GLU	-1	-0.812	-0.905	34.511	-8.427	-8.427	0.000	0.000	0.000	0.000
106	C	109	LEU	0	0.034	0.020	27.927	0.093	0.093	0.000	0.000	0.000	0.000
107	C	110	LYS	1	0.844	0.919	31.902	7.985	7.985	0.000	0.000	0.000	0.000
108	C	111	GLY	0	-0.007	-0.019	32.742	0.243	0.243	0.000	0.000	0.000	0.000
109	C	112	SER	0	-0.095	-0.066	28.773	-0.369	-0.369	0.000	0.000	0.000	0.000
110	C	113	VAL	0	0.048	0.041	28.969	-0.239	-0.239	0.000	0.000	0.000	0.000
111	C	114	ALA	0	0.019	0.013	31.240	-0.075	-0.075	0.000	0.000	0.000	0.000
112	C	115	ILE	0	-0.052	-0.031	32.992	0.230	0.230	0.000	0.000	0.000	0.000
113	C	116	TRP	0	0.023	-0.003	36.855	-0.149	-0.149	0.000	0.000	0.000	0.000
114	C	117	SER	0	-0.003	-0.014	39.374	0.018	0.018	0.000	0.000	0.000	0.000
115	C	118	GLY	0	0.034	0.016	41.705	0.099	0.099	0.000	0.000	0.000	0.000
116	C	119	LYS	1	0.850	0.926	44.477	6.534	6.534	0.000	0.000	0.000	0.000
117	C	120	PRO	0	0.049	0.020	45.327	0.008	0.008	0.000	0.000	0.000	0.000
118	C	121	PRO	0	-0.050	0.003	47.709	0.096	0.096	0.000	0.000	0.000	0.000
119	C	122	ILE	0	0.004	-0.002	51.095	-0.014	-0.014	0.000	0.000	0.000	0.000
120	C	124	GLU	-1	-0.882	-0.923	55.746	-5.050	-5.050	0.000	0.000	0.000	0.000
121	C	125	LYS	1	0.879	0.935	59.490	4.745	4.745	0.000	0.000	0.000	0.000
122	C	126	VAL	-1	-0.939	-0.964	62.226	-4.668	-4.668	0.000	0.000	0.000	0.000
123	A	195	PHE	1	0.846	0.912	67.770	4.196	4.196	0.000	0.000	0.000	0.000
124	A	196	ALA	0	0.110	0.051	68.222	0.063	0.063	0.000	0.000	0.000	0.000
125	A	197	THR	0	0.040	0.018	66.278	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	198	VAL	0	-0.001	0.016	66.609	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	199	ASN	0	-0.005	-0.009	64.272	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	200	ILE	0	-0.030	-0.022	66.096	0.031	0.031	0.000	0.000	0.000	0.000
129	A	201	GLN	0	0.029	0.032	58.331	0.033	0.033	0.000	0.000	0.000	0.000
130	A	202	SER	0	-0.024	-0.029	58.090	0.038	0.038	0.000	0.000	0.000	0.000
131	A	203	THR	0	-0.008	-0.018	54.775	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	204	PRO	0	0.026	0.003	57.359	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	205	ARG	1	0.903	0.984	60.097	4.627	4.627	0.000	0.000	0.000	0.000
134	A	206	PHE	0	0.030	0.013	55.563	0.011	0.011	0.000	0.000	0.000	0.000
135	A	207	LEU	0	-0.008	0.000	54.854	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	208	ASN	0	-0.046	-0.030	57.987	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	209	PHE	0	-0.053	-0.026	60.060	0.071	0.071	0.000	0.000	0.000	0.000
138	A	210	GLY	0	0.006	0.023	57.655	0.004	0.004	0.000	0.000	0.000	0.000
139	A	211	HIS	0	0.027	0.015	54.085	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	212	THR	0	-0.004	0.002	48.431	0.040	0.040	0.000	0.000	0.000	0.000
141	A	213	VAL	0	-0.052	-0.026	50.005	-0.104	-0.104	0.000	0.000	0.000	0.000
142	A	214	SER	0	-0.014	-0.012	45.931	0.020	0.020	0.000	0.000	0.000	0.000
143	A	215	ASN	0	-0.045	-0.032	42.570	0.080	0.080	0.000	0.000	0.000	0.000
144	A	216	GLN	0	-0.004	0.006	46.564	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	217	ARG	1	0.812	0.916	43.377	6.214	6.214	0.000	0.000	0.000	0.000
146	A	218	ILE	0	-0.043	-0.032	50.156	0.008	0.008	0.000	0.000	0.000	0.000
147	A	219	THR	0	-0.008	-0.001	53.538	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	220	PHE	0	0.025	0.012	55.728	0.026	0.026	0.000	0.000	0.000	0.000
149	A	221	GLY	0	0.086	0.048	58.358	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	222	GLN	0	0.006	-0.007	60.345	0.078	0.078	0.000	0.000	0.000	0.000
151	A	223	GLY	0	-0.001	0.009	63.461	0.083	0.083	0.000	0.000	0.000	0.000
152	A	224	THR	0	-0.104	-0.049	60.757	0.010	0.010	0.000	0.000	0.000	0.000
153	A	225	TYR	0	-0.019	-0.031	58.203	0.006	0.006	0.000	0.000	0.000	0.000
154	A	226	SER	0	-0.004	-0.003	54.991	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	227	SER	0	-0.014	-0.021	53.322	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	228	THR	0	-0.002	-0.004	47.656	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	229	TYR	0	-0.046	-0.041	49.129	0.018	0.018	0.000	0.000	0.000	0.000
158	A	230	VAL	0	0.010	0.010	44.713	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	231	ILE	0	-0.011	-0.004	48.035	0.093	0.093	0.000	0.000	0.000	0.000
160	A	232	THR	0	0.033	0.022	46.802	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	233	ILE	0	0.036	0.013	49.796	0.091	0.091	0.000	0.000	0.000	0.000
162	A	234	GLN	0	0.025	-0.005	52.698	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	235	GLU	-1	-0.951	-0.974	55.135	-4.948	-4.948	0.000	0.000	0.000	0.000
164	A	236	ASP	-1	-0.873	-0.907	49.809	-5.626	-5.626	0.000	0.000	0.000	0.000
165	A	237	GLY	0	-0.025	-0.022	49.807	-0.099	-0.099	0.000	0.000	0.000	0.000
166	A	238	ILE	0	-0.057	-0.032	47.108	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	239	THR	0	-0.059	-0.044	46.088	-0.124	-0.124	0.000	0.000	0.000	0.000
168	A	240	ASP	-1	-0.790	-0.862	41.509	-6.642	-6.642	0.000	0.000	0.000	0.000
169	A	241	VAL	0	-0.014	-0.015	44.307	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	242	GLN	0	-0.049	-0.034	40.802	0.106	0.106	0.000	0.000	0.000	0.000
171	A	243	TYR	0	0.005	-0.008	45.644	-0.100	-0.100	0.000	0.000	0.000	0.000
172	A	244	ARG	1	0.899	0.958	43.095	6.340	6.340	0.000	0.000	0.000	0.000
173	A	245	VAL	0	-0.028	-0.010	47.621	0.055	0.055	0.000	0.000	0.000	0.000
174	A	246	PHE	0	0.016	0.011	46.249	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	247	GLU	-1	-0.700	-0.829	52.175	-4.960	-4.960	0.000	0.000	0.000	0.000
176	A	248	ILE	0	0.057	0.024	55.853	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	249	GLY	0	0.003	0.002	58.468	0.051	0.051	0.000	0.000	0.000	0.000
178	A	250	TYR	0	0.014	0.016	62.159	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	251	ILE	0	0.001	0.013	63.120	0.004	0.004	0.000	0.000	0.000	0.000
180	A	252	SER	0	-0.058	-0.029	66.524	0.053	0.053	0.000	0.000	0.000	0.000
181	A	253	ASP	-1	-0.778	-0.897	70.078	-3.986	-3.986	0.000	0.000	0.000	0.000
182	A	254	GLN	0	-0.099	-0.070	71.558	0.021	0.021	0.000	0.000	0.000	0.000
183	A	255	PHE	0	-0.007	0.001	75.423	0.046	0.046	0.000	0.000	0.000	0.000
184	A	256	GLY	0	-0.003	0.009	75.673	0.042	0.042	0.000	0.000	0.000	0.000
185	A	257	VAL	0	-0.044	-0.025	76.328	0.009	0.009	0.000	0.000	0.000	0.000
186	A	258	PHE	0	-0.014	-0.021	70.865	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	259	PRO	0	-0.004	0.026	67.698	0.011	0.011	0.000	0.000	0.000	0.000
188	A	260	SER	0	-0.014	-0.007	68.278	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	261	LEU	0	0.028	0.028	61.658	0.007	0.007	0.000	0.000	0.000	0.000
190	A	262	ILE	0	-0.016	-0.012	65.222	0.006	0.006	0.000	0.000	0.000	0.000
191	A	263	VAL	0	0.000	0.004	60.318	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	264	SER	0	-0.068	-0.033	61.910	0.065	0.065	0.000	0.000	0.000	0.000
193	A	265	ARG	1	0.897	0.932	58.513	4.799	4.799	0.000	0.000	0.000	0.000
194	A	266	VAL	0	0.024	0.011	55.808	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	267	LEU	0	-0.028	-0.002	50.288	0.020	0.020	0.000	0.000	0.000	0.000
196	A	268	PRO	0	0.019	0.017	51.393	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	269	ILE	0	0.017	-0.003	45.324	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	270	ARG	1	0.783	0.883	42.851	6.436	6.436	0.000	0.000	0.000	0.000
199	A	271	MET	0	-0.031	0.004	41.990	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	272	LEU	0	-0.003	-0.008	36.563	0.018	0.018	0.000	0.000	0.000	0.000
201	A	273	LEU	0	0.015	0.010	34.915	-0.052	-0.052	0.000	0.000	0.000	0.000
202	A	274	GLY	0	0.053	0.028	39.074	0.048	0.048	0.000	0.000	0.000	0.000
203	A	275	MET	0	-0.029	-0.015	34.410	0.159	0.159	0.000	0.000	0.000	0.000
204	A	276	GLU	-1	-0.904	-0.941	38.388	-6.889	-6.889	0.000	0.000	0.000	0.000
205	A	277	SER	0	-0.047	-0.026	40.112	0.225	0.225	0.000	0.000	0.000	0.000
206	A	278	CYS	0	-0.038	-0.021	41.794	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	279	THR	0	0.039	0.045	42.797	0.031	0.031	0.000	0.000	0.000	0.000
208	A	280	LEU	0	-0.048	-0.023	45.448	0.008	0.008	0.000	0.000	0.000	0.000
209	A	281	THR	0	-0.008	0.004	49.256	0.067	0.067	0.000	0.000	0.000	0.000
210	A	282	SER	0	0.018	0.011	51.931	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	283	ASP	-1	-0.659	-0.808	55.642	-4.928	-4.928	0.000	0.000	0.000	0.000
212	A	284	ARG	1	0.829	0.915	58.508	4.883	4.883	0.000	0.000	0.000	0.000
213	A	285	LEU	0	-0.040	-0.027	60.429	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	286	GLY	0	-0.014	0.013	56.926	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	287	GLY	0	0.021	-0.011	55.057	0.038	0.038	0.000	0.000	0.000	0.000
216	A	288	TYR	0	-0.057	-0.027	50.580	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	289	PHE	0	0.080	0.020	48.268	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	290	LEU	0	-0.018	-0.003	41.904	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	292	MET	0	0.028	0.014	36.925	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	293	ASN	0	-0.021	-0.025	34.762	0.056	0.056	0.000	0.000	0.000	0.000
221	A	294	THR	0	0.024	-0.003	31.752	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	295	LEU	0	0.007	0.008	34.749	0.101	0.101	0.000	0.000	0.000	0.000
223	A	296	THR	0	-0.007	0.001	31.515	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	297	ARG	1	0.980	0.992	22.262	10.233	10.233	0.000	0.000	0.000	0.000
225	A	298	SER	0	0.004	0.002	25.847	-0.212	-0.212	0.000	0.000	0.000	0.000
226	A	299	ILE	0	0.005	0.010	28.219	0.275	0.275	0.000	0.000	0.000	0.000
227	A	300	TYR	0	-0.018	0.006	22.135	-0.174	-0.174	0.000	0.000	0.000	0.000
228	A	301	ASP	-1	-0.822	-0.918	27.317	-8.057	-8.057	0.000	0.000	0.000	0.000
229	A	302	TYR	0	-0.053	-0.037	26.015	-0.240	-0.240	0.000	0.000	0.000	0.000
230	A	303	VAL	0	-0.007	0.000	28.935	0.012	0.012	0.000	0.000	0.000	0.000
231	A	304	SER	0	0.003	-0.003	28.490	-0.253	-0.253	0.000	0.000	0.000	0.000
232	A	305	ILE	0	-0.006	-0.014	29.019	0.269	0.269	0.000	0.000	0.000	0.000
233	A	306	ARG	1	0.919	0.976	29.629	7.708	7.708	0.000	0.000	0.000	0.000
234	A	307	ASP	-1	-0.798	-0.869	25.381	-9.711	-9.711	0.000	0.000	0.000	0.000
235	A	308	LEU	0	-0.033	-0.024	22.126	0.129	0.129	0.000	0.000	0.000	0.000
236	A	309	LYS	1	0.960	0.970	18.760	12.237	12.237	0.000	0.000	0.000	0.000
237	A	310	SER	0	-0.070	-0.044	25.591	0.083	0.083	0.000	0.000	0.000	0.000
238	A	311	LEU	0	-0.025	-0.023	28.902	0.341	0.341	0.000	0.000	0.000	0.000
239	A	312	TYR	0	0.018	0.002	23.650	-0.285	-0.285	0.000	0.000	0.000	0.000
240	A	313	ILE	0	-0.022	-0.009	29.781	0.193	0.193	0.000	0.000	0.000	0.000
241	A	314	THR	0	-0.008	-0.014	26.572	0.117	0.117	0.000	0.000	0.000	0.000
242	A	315	LEU	0	0.011	0.006	28.036	-0.230	-0.230	0.000	0.000	0.000	0.000
243	A	316	PRO	0	0.098	0.050	26.157	-0.122	-0.122	0.000	0.000	0.000	0.000
244	A	317	HIS	0	0.042	0.126	20.326	-0.292	-0.292	0.000	0.000	0.000	0.000
245	A	318	TYR	0	-0.067	-0.036	24.946	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	319	GLY	0	0.013	0.012	26.800	0.154	0.154	0.000	0.000	0.000	0.000
247	A	320	LYS	1	0.921	0.944	27.817	9.201	9.201	0.000	0.000	0.000	0.000
248	A	321	VAL	0	0.013	0.042	31.355	0.175	0.175	0.000	0.000	0.000	0.000
249	A	322	ASN	0	-0.068	-0.036	32.891	0.291	0.291	0.000	0.000	0.000	0.000
250	A	323	TYR	0	0.041	0.034	35.697	0.027	0.027	0.000	0.000	0.000	0.000
251	A	324	THR	0	0.044	0.018	39.079	0.119	0.119	0.000	0.000	0.000	0.000
252	A	325	TYR	0	-0.015	-0.025	41.627	0.009	0.009	0.000	0.000	0.000	0.000
253	A	326	PHE	0	-0.001	0.002	44.421	0.022	0.022	0.000	0.000	0.000	0.000
254	A	327	ASN	0	-0.012	-0.025	46.390	0.104	0.104	0.000	0.000	0.000	0.000
255	A	328	PHE	0	0.008	0.025	50.302	0.047	0.047	0.000	0.000	0.000	0.000
256	A	329	GLY	0	0.025	0.010	48.663	-0.086	-0.086	0.000	0.000	0.000	0.000
257	A	330	LYS	1	0.805	0.917	41.136	6.979	6.979	0.000	0.000	0.000	0.000
258	A	331	ILE	0	0.030	0.039	40.080	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	332	ARG	1	0.882	0.931	40.205	6.669	6.669	0.000	0.000	0.000	0.000
260	A	333	SER	0	0.039	-0.004	35.540	-0.214	-0.214	0.000	0.000	0.000	0.000
261	A	334	PRO	0	-0.025	-0.010	35.765	0.173	0.173	0.000	0.000	0.000	0.000
262	A	335	HIS	0	0.052	0.049	36.334	-0.201	-0.201	0.000	0.000	0.000	0.000
263	A	336	GLU	-1	-0.816	-0.926	29.370	-9.512	-9.512	0.000	0.000	0.000	0.000
264	A	337	ILE	0	-0.110	-0.053	33.470	0.053	0.053	0.000	0.000	0.000	0.000
265	A	338	ASP	-1	-0.777	-0.899	27.464	-9.667	-9.667	0.000	0.000	0.000	0.000
266	A	339	LYS	1	0.786	0.879	28.127	8.955	8.955	0.000	0.000	0.000	0.000
267	A	340	ILE	0	0.022	0.024	31.911	0.169	0.169	0.000	0.000	0.000	0.000
268	A	341	TRP	0	-0.031	-0.031	30.672	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	342	LEU	0	0.020	0.013	36.373	0.189	0.189	0.000	0.000	0.000	0.000
270	A	343	THR	0	-0.103	-0.075	38.702	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	344	SER	0	-0.077	-0.081	41.284	0.070	0.070	0.000	0.000	0.000	0.000
272	A	345	GLU	-1	-0.722	-0.828	42.505	-6.376	-6.376	0.000	0.000	0.000	0.000
273	A	346	ARG	1	0.854	0.931	45.947	5.538	5.538	0.000	0.000	0.000	0.000
274	A	347	GLY	0	0.011	0.000	49.540	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	348	GLN	0	-0.064	-0.027	51.502	0.178	0.178	0.000	0.000	0.000	0.000
276	A	349	ILE	0	0.013	0.007	52.671	-0.102	-0.102	0.000	0.000	0.000	0.000
277	A	350	ILE	0	0.084	0.048	54.358	0.093	0.093	0.000	0.000	0.000	0.000
278	A	351	SER	0	-0.047	-0.051	56.838	0.072	0.072	0.000	0.000	0.000	0.000
279	A	352	GLY	0	0.022	0.012	57.117	0.075	0.075	0.000	0.000	0.000	0.000
280	A	353	TYR	0	-0.029	-0.026	55.491	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	354	PHE	0	0.018	0.024	50.228	-0.078	-0.078	0.000	0.000	0.000	0.000
282	A	355	ALA	0	-0.029	-0.013	48.512	0.069	0.069	0.000	0.000	0.000	0.000
283	A	356	ALA	0	0.032	0.031	48.601	-0.089	-0.089	0.000	0.000	0.000	0.000
284	A	357	PHE	0	-0.017	-0.024	45.334	0.085	0.085	0.000	0.000	0.000	0.000
285	A	358	VAL	0	0.010	0.014	45.131	-0.050	-0.050	0.000	0.000	0.000	0.000
286	A	359	THR	0	-0.058	-0.031	40.506	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	360	ILE	0	0.017	0.017	37.599	0.058	0.058	0.000	0.000	0.000	0.000
288	A	361	THR	0	0.002	0.000	36.033	-0.149	-0.149	0.000	0.000	0.000	0.000
289	A	362	ILE	0	-0.050	0.000	31.966	0.075	0.075	0.000	0.000	0.000	0.000
290	A	363	ARG	1	0.941	0.989	33.394	7.178	7.178	0.000	0.000	0.000	0.000
291	A	364	ASN	0	0.044	0.010	29.337	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	365	TYR	0	-0.050	-0.016	31.299	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	366	ASN	0	0.041	0.030	30.368	0.235	0.235	0.000	0.000	0.000	0.000
294	A	367	ASN	0	-0.018	-0.030	29.659	0.242	0.242	0.000	0.000	0.000	0.000
295	A	368	TYR	0	-0.016	-0.018	29.225	0.007	0.007	0.000	0.000	0.000	0.000
296	A	369	PRO	0	0.000	0.005	35.875	0.123	0.123	0.000	0.000	0.000	0.000
297	A	370	TYR	0	0.008	-0.010	37.804	0.124	0.124	0.000	0.000	0.000	0.000
298	A	371	LYS	1	0.958	0.981	34.486	7.924	7.924	0.000	0.000	0.000	0.000
299	A	372	CYS	0	-0.055	0.025	39.016	0.000	0.000	0.000	0.000	0.000	0.000
300	A	373	LEU	0	0.071	0.025	36.582	0.127	0.127	0.000	0.000	0.000	0.000
301	A	374	ASN	0	-0.034	-0.032	36.061	0.045	0.045	0.000	0.000	0.000	0.000
302	A	375	ASN	0	-0.019	-0.016	40.045	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	376	PRO	0	0.056	0.023	43.137	0.105	0.105	0.000	0.000	0.000	0.000
304	A	377	CYS	0	-0.131	-0.017	38.643	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	378	PHE	0	-0.021	-0.025	39.063	-0.040	-0.040	0.000	0.000	0.000	0.000
306	A	379	ASP	-1	-0.795	-0.859	44.605	-5.566	-5.566	0.000	0.000	0.000	0.000
307	A	380	ASN	0	-0.097	-0.086	47.436	0.019	0.019	0.000	0.000	0.000	0.000
308	A	381	SER	0	-0.082	-0.056	44.473	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	382	GLU	-1	-0.717	-0.839	43.498	-6.231	-6.231	0.000	0.000	0.000	0.000
310	A	383	ASN	0	-0.095	-0.069	42.725	-0.132	-0.132	0.000	0.000	0.000	0.000
311	A	384	TYR	0	-0.066	-0.042	42.473	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	386	ARG	1	0.863	0.923	37.424	6.347	6.347	0.000	0.000	0.000	0.000
313	A	387	GLY	0	0.003	0.008	36.640	0.118	0.118	0.000	0.000	0.000	0.000
314	A	388	TRP	0	0.003	0.012	30.656	0.203	0.203	0.000	0.000	0.000	0.000
315	A	389	TYR	0	0.033	0.009	36.166	-0.110	-0.110	0.000	0.000	0.000	0.000
316	A	390	LYS	1	0.871	0.937	36.015	7.242	7.242	0.000	0.000	0.000	0.000
317	A	391	ASN	0	0.054	0.012	30.890	0.048	0.048	0.000	0.000	0.000	0.000
318	A	392	ILE	0	0.028	0.027	30.987	-0.146	-0.146	0.000	0.000	0.000	0.000
319	A	393	THR	0	-0.012	-0.012	32.108	0.048	0.048	0.000	0.000	0.000	0.000
320	A	394	GLY	0	-0.013	0.009	30.250	-0.035	-0.035	0.000	0.000	0.000	0.000
321	A	395	THR	0	-0.064	-0.060	26.533	-0.225	-0.225	0.000	0.000	0.000	0.000
322	A	396	ASP	-1	-0.937	-0.957	28.523	-8.807	-8.807	0.000	0.000	0.000	0.000
323	A	397	ASP	-1	-0.797	-0.872	29.716	-8.810	-8.810	0.000	0.000	0.000	0.000
324	A	398	VAL	0	-0.040	-0.032	32.310	0.188	0.188	0.000	0.000	0.000	0.000
325	A	399	PRO	0	-0.079	-0.048	36.028	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	400	ILE	0	0.006	0.008	36.781	0.119	0.119	0.000	0.000	0.000	0.000
327	A	401	LEU	0	-0.021	-0.010	39.845	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	402	ALA	0	0.036	0.022	40.220	0.021	0.021	0.000	0.000	0.000	0.000
329	A	403	TYR	0	-0.026	-0.027	42.243	0.025	0.025	0.000	0.000	0.000	0.000
330	A	404	LEU	0	-0.023	-0.018	40.108	-0.087	-0.087	0.000	0.000	0.000	0.000
331	A	405	LEU	0	0.051	0.014	43.980	0.159	0.159	0.000	0.000	0.000	0.000
332	A	406	VAL	0	-0.036	-0.031	44.601	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	407	GLU	-1	-0.831	-0.901	41.731	-6.961	-6.961	0.000	0.000	0.000	0.000
334	A	408	MET	0	-0.067	-0.024	38.569	0.149	0.149	0.000	0.000	0.000	0.000
335	A	409	TYR	0	0.007	0.003	41.294	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	410	ASP	-1	-0.848	-0.955	38.726	-7.199	-7.199	0.000	0.000	0.000	0.000
337	A	411	GLU	-1	-0.806	-0.910	41.614	-6.748	-6.748	0.000	0.000	0.000	0.000
338	A	412	GLU	-1	-0.829	-0.920	42.466	-6.509	-6.509	0.000	0.000	0.000	0.000
339	A	413	GLY	0	0.053	0.018	44.037	0.136	0.136	0.000	0.000	0.000	0.000
340	A	414	PRO	0	-0.112	-0.056	45.764	-0.061	-0.061	0.000	0.000	0.000	0.000
341	A	415	LEU	0	0.012	0.011	42.216	-0.099	-0.099	0.000	0.000	0.000	0.000
342	A	416	ILE	0	0.008	0.016	40.563	0.126	0.126	0.000	0.000	0.000	0.000
343	A	417	THR	0	-0.034	-0.030	40.964	-0.213	-0.213	0.000	0.000	0.000	0.000
344	A	418	LEU	0	-0.071	-0.056	40.108	0.103	0.103	0.000	0.000	0.000	0.000
345	A	419	VAL	0	0.023	-0.018	37.826	0.119	0.119	0.000	0.000	0.000	0.000
346	A	420	ALA	0	0.023	0.017	35.241	-0.121	-0.121	0.000	0.000	0.000	0.000
347	A	421	ILE	0	0.024	0.018	37.160	-0.041	-0.041	0.000	0.000	0.000	0.000
348	A	422	PRO	0	-0.024	0.004	40.310	0.128	0.128	0.000	0.000	0.000	0.000
349	A	423	PRO	0	0.031	-0.005	43.436	-0.047	-0.047	0.000	0.000	0.000	0.000
350	A	424	TYR	0	0.009	0.018	44.400	0.118	0.118	0.000	0.000	0.000	0.000
351	A	425	ASN	0	-0.064	-0.047	46.370	0.056	0.056	0.000	0.000	0.000	0.000
352	A	426	TYR	0	-0.007	0.000	49.503	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	427	THR	0	-0.060	-0.043	51.526	0.072	0.072	0.000	0.000	0.000	0.000
354	A	428	ALA	0	0.092	0.050	55.309	-0.040	-0.040	0.000	0.000	0.000	0.000
355	A	429	PRO	0	-0.107	-0.055	57.401	0.067	0.067	0.000	0.000	0.000	0.000
356	A	430	SER	0	-0.038	-0.024	60.631	0.045	0.045	0.000	0.000	0.000	0.000
357	A	431	HIS	0	0.001	0.004	61.098	0.084	0.084	0.000	0.000	0.000	0.000
358	A	432	ASN	0	0.011	0.007	58.934	-0.078	-0.078	0.000	0.000	0.000	0.000
359	A	433	SER	0	-0.062	-0.029	60.837	-0.053	-0.053	0.000	0.000	0.000	0.000
360	A	434	LEU	0	-0.048	-0.030	62.768	0.043	0.043	0.000	0.000	0.000	0.000
361	A	435	TYR	0	0.001	-0.002	57.590	-0.030	-0.030	0.000	0.000	0.000	0.000
362	A	436	TYR	0	0.000	0.031	57.035	-0.042	-0.042	0.000	0.000	0.000	0.000
363	A	437	ASP	-1	-0.779	-0.908	57.080	-4.881	-4.881	0.000	0.000	0.000	0.000
364	A	438	ASP	-1	-0.749	-0.833	52.619	-5.647	-5.647	0.000	0.000	0.000	0.000
365	A	439	LYS	1	0.793	0.896	54.257	5.329	5.329	0.000	0.000	0.000	0.000
366	A	440	ILE	0	0.023	0.020	48.861	-0.040	-0.040	0.000	0.000	0.000	0.000
367	A	441	ASN	0	-0.048	-0.042	50.286	0.115	0.115	0.000	0.000	0.000	0.000
368	A	442	LYS	1	0.929	1.007	43.725	6.086	6.086	0.000	0.000	0.000	0.000
369	A	443	LEU	0	-0.021	-0.001	46.081	0.088	0.088	0.000	0.000	0.000	0.000
370	A	444	ILE	0	-0.026	-0.011	48.857	-0.060	-0.060	0.000	0.000	0.000	0.000
371	A	445	MET	0	-0.003	0.031	44.212	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	446	THR	0	0.035	0.009	47.300	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	447	THR	0	-0.007	-0.025	49.926	0.018	0.018	0.000	0.000	0.000	0.000
374	A	448	SER	0	-0.053	-0.021	47.362	0.013	0.013	0.000	0.000	0.000	0.000
375	A	449	HIS	0	0.023	0.013	45.118	-0.020	-0.020	0.000	0.000	0.000	0.000
376	A	450	ILE	0	-0.026	0.006	50.454	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	451	GLY	0	0.038	0.007	50.353	-0.073	-0.073	0.000	0.000	0.000	0.000
378	A	452	HIS	0	-0.058	-0.023	47.834	0.026	0.026	0.000	0.000	0.000	0.000
379	A	453	ILE	0	0.009	-0.002	51.399	0.005	0.005	0.000	0.000	0.000	0.000
380	A	454	GLN	0	0.006	-0.014	49.633	0.002	0.002	0.000	0.000	0.000	0.000
381	A	455	ILE	0	-0.014	-0.004	52.712	0.072	0.072	0.000	0.000	0.000	0.000
382	A	456	ASN	0	-0.064	-0.045	48.553	-0.163	-0.163	0.000	0.000	0.000	0.000
383	A	457	GLU	-1	-0.887	-0.942	51.157	-5.213	-5.213	0.000	0.000	0.000	0.000
384	A	458	VAL	0	0.007	-0.022	49.604	-0.149	-0.149	0.000	0.000	0.000	0.000
385	A	459	HIS	0	0.002	0.021	50.275	0.073	0.073	0.000	0.000	0.000	0.000
386	A	460	GLU	-1	-0.903	-0.955	50.602	-5.689	-5.689	0.000	0.000	0.000	0.000
387	A	461	VAL	0	0.004	-0.010	45.731	0.051	0.051	0.000	0.000	0.000	0.000
388	A	462	ILE	0	0.037	0.010	48.060	-0.065	-0.065	0.000	0.000	0.000	0.000
389	A	463	VAL	0	-0.022	-0.005	46.665	0.086	0.086	0.000	0.000	0.000	0.000
390	A	464	GLY	0	0.066	0.047	49.258	-0.019	-0.019	0.000	0.000	0.000	0.000
391	A	465	ASP	-1	-0.817	-0.916	51.866	-5.457	-5.457	0.000	0.000	0.000	0.000
392	A	466	ASN	0	-0.046	-0.015	53.363	0.114	0.114	0.000	0.000	0.000	0.000
393	A	467	LEU	0	-0.036	-0.038	55.335	0.113	0.113	0.000	0.000	0.000	0.000
394	A	468	LYS	1	0.916	0.964	53.508	4.956	4.956	0.000	0.000	0.000	0.000
395	A	469	ALA	0	0.028	0.024	50.273	-0.088	-0.088	0.000	0.000	0.000	0.000
396	A	470	ILE	0	-0.027	-0.013	51.622	0.099	0.099	0.000	0.000	0.000	0.000
397	A	471	LEU	0	-0.006	-0.005	51.387	-0.104	-0.104	0.000	0.000	0.000	0.000
398	A	472	LEU	0	0.024	0.014	46.871	0.063	0.063	0.000	0.000	0.000	0.000
399	A	473	ASN	0	-0.006	-0.015	50.897	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	474	ARG	1	0.939	0.967	51.938	5.254	5.254	0.000	0.000	0.000	0.000
401	A	475	LEU	0	-0.010	0.011	46.883	-0.092	-0.092	0.000	0.000	0.000	0.000
402	A	476	SER	0	0.027	-0.035	46.458	-0.124	-0.124	0.000	0.000	0.000	0.000
403	A	477	ASP	-1	-0.892	-0.927	47.184	-5.793	-5.793	0.000	0.000	0.000	0.000
404	A	478	GLU	-1	-0.859	-0.911	44.425	-6.506	-6.506	0.000	0.000	0.000	0.000
405	A	479	HIS	0	-0.088	-0.043	41.429	-0.242	-0.242	0.000	0.000	0.000	0.000
406	A	480	PRO	0	0.000	-0.007	41.953	0.095	0.095	0.000	0.000	0.000	0.000
407	A	481	ASN	0	-0.045	-0.023	41.731	-0.081	-0.081	0.000	0.000	0.000	0.000
408	A	482	LEU	0	0.004	0.002	43.570	0.105	0.105	0.000	0.000	0.000	0.000
409	A	483	THR	0	0.007	0.028	45.619	0.129	0.129	0.000	0.000	0.000	0.000
410	A	484	ALA	0	-0.016	-0.026	48.574	0.138	0.138	0.000	0.000	0.000	0.000
411	A	486	ARG	1	0.906	0.927	47.471	5.547	5.547	0.000	0.000	0.000	0.000
412	A	487	LEU	0	0.051	0.037	46.641	-0.137	-0.137	0.000	0.000	0.000	0.000
413	A	488	ASN	0	0.040	0.029	46.102	0.048	0.048	0.000	0.000	0.000	0.000
414	A	489	GLN	0	0.028	0.003	48.811	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	490	GLY	0	-0.002	-0.009	50.032	0.024	0.024	0.000	0.000	0.000	0.000
416	A	491	ILE	0	0.023	0.006	50.814	0.060	0.060	0.000	0.000	0.000	0.000
417	A	492	LYS	1	0.965	0.975	48.310	5.809	5.809	0.000	0.000	0.000	0.000
418	A	493	GLU	-1	-0.948	-0.966	52.265	-5.060	-5.060	0.000	0.000	0.000	0.000
419	A	494	GLN	0	-0.003	0.005	55.579	0.095	0.095	0.000	0.000	0.000	0.000
420	A	495	TYR	0	0.033	0.038	49.861	0.045	0.045	0.000	0.000	0.000	0.000
421	A	496	ARG	1	0.842	0.895	54.429	4.927	4.927	0.000	0.000	0.000	0.000
422	A	497	SER	0	0.038	0.006	53.781	-0.088	-0.088	0.000	0.000	0.000	0.000
423	A	498	ASP	-1	-0.924	-0.939	54.377	-4.948	-4.948	0.000	0.000	0.000	0.000
424	A	499	GLY	0	0.017	-0.015	54.903	0.080	0.080	0.000	0.000	0.000	0.000
425	A	500	THR	0	-0.024	-0.005	50.753	-0.051	-0.051	0.000	0.000	0.000	0.000
426	A	501	ILE	0	0.006	0.004	48.120	-0.118	-0.118	0.000	0.000	0.000	0.000
427	A	502	ILE	0	-0.036	-0.014	51.026	0.131	0.131	0.000	0.000	0.000	0.000
428	A	503	SER	0	0.008	0.011	51.004	-0.077	-0.077	0.000	0.000	0.000	0.000
429	A	504	ASN	0	-0.021	-0.026	50.542	-0.028	-0.028	0.000	0.000	0.000	0.000
430	A	505	SER	0	-0.079	-0.039	51.882	0.099	0.099	0.000	0.000	0.000	0.000
431	A	506	ALA	0	0.025	0.008	54.478	-0.070	-0.070	0.000	0.000	0.000	0.000
432	A	507	LEU	0	-0.017	-0.023	56.776	0.046	0.046	0.000	0.000	0.000	0.000
433	A	508	ILE	0	-0.028	-0.015	59.356	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	509	ASP	-1	-0.892	-0.937	62.927	-4.575	-4.575	0.000	0.000	0.000	0.000
435	A	510	ILE	0	-0.016	-0.022	64.503	0.089	0.089	0.000	0.000	0.000	0.000
436	A	511	GLN	0	-0.014	-0.013	66.108	-0.023	-0.023	0.000	0.000	0.000	0.000
437	A	512	GLU	-1	-0.829	-0.883	65.651	-4.505	-4.505	0.000	0.000	0.000	0.000
438	A	513	ARG	1	0.935	0.961	58.664	4.933	4.933	0.000	0.000	0.000	0.000
439	A	514	MET	0	-0.037	-0.015	63.041	0.005	0.005	0.000	0.000	0.000	0.000
440	A	515	TYR	0	0.003	0.002	58.817	-0.084	-0.084	0.000	0.000	0.000	0.000
441	A	516	ILE	0	0.027	0.021	58.158	0.061	0.061	0.000	0.000	0.000	0.000
442	A	517	THR	0	0.002	0.001	55.108	-0.107	-0.107	0.000	0.000	0.000	0.000
443	A	518	ILE	0	0.021	0.021	55.412	0.106	0.106	0.000	0.000	0.000	0.000
444	A	519	LYS	1	0.845	0.917	55.778	4.723	4.723	0.000	0.000	0.000	0.000
445	A	520	ALA	0	0.008	0.012	54.348	0.090	0.090	0.000	0.000	0.000	0.000
446	A	521	VAL	0	-0.037	-0.035	55.774	-0.065	-0.065	0.000	0.000	0.000	0.000
447	A	522	PRO	0	0.021	-0.004	56.403	0.064	0.064	0.000	0.000	0.000	0.000
448	A	523	PRO	0	-0.014	0.026	59.527	0.040	0.040	0.000	0.000	0.000	0.000
449	A	524	VAL	0	-0.035	-0.022	62.323	0.083	0.083	0.000	0.000	0.000	0.000
450	A	525	GLY	0	-0.010	-0.008	64.167	-0.042	-0.042	0.000	0.000	0.000	0.000
451	A	526	ASN	0	-0.029	-0.012	64.126	-0.013	-0.013	0.000	0.000	0.000	0.000
452	A	527	TYR	0	0.044	0.024	56.799	0.001	0.001	0.000	0.000	0.000	0.000
453	A	528	ASN	0	-0.053	-0.031	60.671	0.036	0.036	0.000	0.000	0.000	0.000
454	A	529	PHE	0	0.052	0.019	56.779	-0.060	-0.060	0.000	0.000	0.000	0.000
455	A	530	THR	0	0.002	0.004	60.258	0.092	0.092	0.000	0.000	0.000	0.000
456	A	531	VAL	0	-0.001	-0.002	60.394	-0.085	-0.085	0.000	0.000	0.000	0.000
457	A	532	GLU	-1	-0.797	-0.886	59.779	-4.639	-4.639	0.000	0.000	0.000	0.000
458	A	533	LEU	0	0.010	0.008	61.842	-0.061	-0.061	0.000	0.000	0.000	0.000
459	A	534	HIS	0	0.007	0.000	62.201	0.048	0.048	0.000	0.000	0.000	0.000
460	A	535	SER	0	0.053	0.001	64.213	-0.049	-0.049	0.000	0.000	0.000	0.000
461	A	536	ARG	1	0.838	0.915	63.369	4.552	4.552	0.000	0.000	0.000	0.000
462	A	537	SER	0	0.049	0.031	66.836	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	538	ASN	0	-0.027	-0.019	70.240	0.070	0.070	0.000	0.000	0.000	0.000
464	A	539	THR	0	-0.013	0.008	70.432	-0.037	-0.037	0.000	0.000	0.000	0.000
465	A	540	SER	0	-0.012	-0.025	69.310	-0.036	-0.036	0.000	0.000	0.000	0.000
466	A	541	TYR	0	-0.022	0.001	62.193	-0.055	-0.055	0.000	0.000	0.000	0.000
467	A	542	LEU	0	-0.029	-0.019	67.034	0.063	0.063	0.000	0.000	0.000	0.000
468	A	543	LEU	0	0.000	0.006	64.009	-0.067	-0.067	0.000	0.000	0.000	0.000
469	A	544	LEU	0	0.006	-0.003	65.105	0.072	0.072	0.000	0.000	0.000	0.000
470	A	545	PRO	0	0.016	0.023	64.378	-0.063	-0.063	0.000	0.000	0.000	0.000
471	A	546	LYS	1	0.841	0.921	62.473	4.692	4.692	0.000	0.000	0.000	0.000
472	A	547	GLN	0	-0.009	-0.012	63.312	-0.081	-0.081	0.000	0.000	0.000	0.000
473	A	548	PHE	0	0.034	0.013	63.881	0.026	0.026	0.000	0.000	0.000	0.000
474	A	549	ASN	0	-0.034	-0.007	59.457	-0.077	-0.077	0.000	0.000	0.000	0.000
475	A	550	ALA	0	0.026	0.024	58.161	-0.045	-0.045	0.000	0.000	0.000	0.000
476	A	551	LYS	1	0.933	0.962	53.642	5.189	5.189	0.000	0.000	0.000	0.000
477	A	552	TYR	0	0.029	0.019	47.528	-0.016	-0.016	0.000	0.000	0.000	0.000
478	A	553	ASP	-1	-0.792	-0.885	46.106	-6.025	-6.025	0.000	0.000	0.000	0.000
479	A	554	LYS	1	0.825	0.893	45.430	6.106	6.106	0.000	0.000	0.000	0.000
480	A	555	LEU	0	-0.016	0.002	48.370	0.081	0.081	0.000	0.000	0.000	0.000
481	A	556	HIS	0	0.002	-0.010	47.828	-0.011	-0.011	0.000	0.000	0.000	0.000
482	A	557	LEU	0	-0.022	-0.018	52.767	0.082	0.082	0.000	0.000	0.000	0.000
483	A	558	GLU	-1	-0.851	-0.927	55.246	-5.156	-5.156	0.000	0.000	0.000	0.000
484	A	568	CYS	-1	-0.829	-0.925	57.851	-4.654	-4.654	0.000	0.000	0.000	0.000
485	A	560	PHE	0	0.024	0.021	61.533	-0.021	-0.021	0.000	0.000	0.000	0.000
486	A	561	SER	0	0.004	0.009	64.551	0.051	0.051	0.000	0.000	0.000	0.000
487	A	562	TRP	0	0.011	-0.016	68.230	0.000	0.000	0.000	0.000	0.000	0.000
488	A	563	ASP	-1	-0.886	-0.954	70.857	-3.860	-3.860	0.000	0.000	0.000	0.000
489	A	564	LYS	1	0.892	0.948	73.925	3.829	3.829	0.000	0.000	0.000	0.000
490	A	565	SER	0	-0.001	0.019	71.427	0.003	0.003	0.000	0.000	0.000	0.000
491	A	566	TRP	0	0.025	0.005	66.219	-0.014	-0.014	0.000	0.000	0.000	0.000
492	A	567	TRP	0	-0.031	-0.013	66.331	0.001	0.001	0.000	0.000	0.000	0.000

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