FMO DATABASE

FMODB ID: 66Z7Z

Calculation Name: 4GJT-AB-Docking371-FmoPV-Nectin4: pose 18

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4GJT

Chain ID: AB

ChEMBL ID:

UniProt ID: Q786F2

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	484
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9630772.023805
FMO2-HF: Nuclear repulsion	9436249.410742
FMO2-HF: Total energy	-194522.613063
FMO2-MP2: Total energy	-195090.567298

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy (frag 1-114 : frag 115-484)

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.
-92.2578	-53.9753	68.9576	-33.5232	-73.7169	-0.0594

Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLY)

Summations of interaction energy for fragment #1(B:1:GLY)

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.
-237.873	-233.366	21.168	-14.618	-11.06	-0.149

Interaction energy analysis for fragmet #1(B:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.885

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	B	3	LEU	0	-0.010	-0.012	3.851	2.963	3.803	-0.012	-0.376	-0.451	-0.001
23	B	23	TYR	0	-0.017	-0.032	2.298	-9.401	-8.271	4.203	-2.568	-2.765	-0.028
24	B	24	ARG	1	0.779	0.850	4.332	36.056	36.237	-0.001	-0.071	-0.109	0.000
25	B	25	GLY	0	0.023	0.003	2.023	-19.301	-19.756	8.866	-6.009	-2.403	-0.030
26	B	26	ASP	-1	-0.938	-0.960	2.961	-34.680	-35.838	0.054	1.132	-0.029	-0.002
29	B	29	GLU	-1	-0.790	-0.856	1.923	-128.448	-124.855	8.048	-6.524	-5.118	-0.086
105	B	106	PHE	0	-0.007	0.012	3.164	1.063	1.439	0.010	-0.202	-0.185	-0.002
4	B	4	GLU	-1	-0.792	-0.846	7.058	-29.187	-29.187	0.000	0.000	0.000	0.000
5	B	5	THR	0	0.001	-0.034	9.594	1.702	1.702	0.000	0.000	0.000	0.000
6	B	6	SER	0	-0.050	-0.030	13.298	0.252	0.252	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.880	-0.929	16.694	-17.332	-17.332	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.084	-0.051	18.728	0.725	0.725	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.016	0.028	19.790	0.012	0.012	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.060	-0.047	22.457	0.550	0.550	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.028	-0.009	26.189	-0.163	-0.163	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.007	0.009	28.259	0.231	0.231	0.000	0.000	0.000	0.000
13	B	13	LEU	0	0.024	0.005	31.889	-0.118	-0.118	0.000	0.000	0.000	0.000
14	B	14	GLY	0	-0.005	0.002	33.502	0.245	0.245	0.000	0.000	0.000	0.000
15	B	15	GLN	0	-0.052	-0.019	29.892	0.272	0.272	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.800	-0.915	27.262	-10.628	-10.628	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.025	-0.008	24.624	-0.102	-0.102	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.861	0.927	16.351	17.511	17.511	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.029	0.022	18.946	-0.194	-0.194	0.000	0.000	0.000	0.000
20	B	20	PRO	0	-0.035	-0.030	14.983	-0.479	-0.479	0.000	0.000	0.000	0.000
21	B	21	CYS	0	0.010	0.035	11.799	-0.636	-0.636	0.000	0.000	0.000	0.000
22	B	22	PHE	0	-0.013	0.011	7.975	1.027	1.027	0.000	0.000	0.000	0.000
27	B	27	SER	0	-0.025	-0.037	5.570	0.860	0.860	0.000	0.000	0.000	0.000
28	B	28	GLY	0	-0.029	0.000	7.522	3.429	3.429	0.000	0.000	0.000	0.000
30	B	30	GLN	0	-0.037	-0.019	6.643	3.695	3.695	0.000	0.000	0.000	0.000
31	B	31	VAL	0	0.017	0.001	8.406	-2.151	-2.151	0.000	0.000	0.000	0.000
32	B	32	GLY	0	0.013	0.016	10.102	1.984	1.984	0.000	0.000	0.000	0.000
33	B	33	GLN	0	0.009	0.010	12.817	2.597	2.597	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.008	-0.016	11.978	-2.166	-2.166	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.022	0.030	14.437	1.386	1.386	0.000	0.000	0.000	0.000
36	B	36	TRP	0	-0.035	-0.030	15.673	-0.919	-0.919	0.000	0.000	0.000	0.000
37	B	37	ALA	0	0.025	0.009	18.584	0.893	0.893	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.850	0.933	20.782	11.064	11.064	0.000	0.000	0.000	0.000
39	B	39	VAL	0	-0.046	-0.031	20.592	-0.169	-0.169	0.000	0.000	0.000	0.000
40	B	40	ASP	-1	-0.918	-0.973	22.896	-11.342	-11.342	0.000	0.000	0.000	0.000
41	B	41	ALA	0	-0.021	-0.005	25.723	-0.049	-0.049	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.022	0.003	28.567	0.336	0.336	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.960	-0.993	30.992	-9.191	-9.191	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.012	0.014	29.210	0.164	0.164	0.000	0.000	0.000	0.000
45	B	45	ALA	0	-0.056	-0.025	23.856	-0.021	-0.021	0.000	0.000	0.000	0.000
46	B	46	GLN	0	-0.008	-0.009	25.465	0.195	0.195	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.856	-0.930	21.307	-15.570	-15.570	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.053	-0.034	22.114	0.565	0.565	0.000	0.000	0.000	0.000
49	B	49	ALA	0	-0.003	-0.019	21.324	0.604	0.604	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.001	0.026	18.641	-0.837	-0.837	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.017	-0.011	16.191	0.663	0.663	0.000	0.000	0.000	0.000
52	B	52	HIS	0	0.048	0.015	16.934	-1.365	-1.365	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.045	-0.025	15.099	0.528	0.528	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.940	0.983	17.120	14.021	14.021	0.000	0.000	0.000	0.000
55	B	55	TYR	0	-0.014	-0.026	20.673	0.661	0.661	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.006	0.000	22.445	0.338	0.338	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.044	-0.029	21.149	-0.772	-0.772	0.000	0.000	0.000	0.000
58	B	58	HIS	0	0.006	0.039	22.719	0.324	0.324	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.018	0.005	23.588	-0.564	-0.564	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.031	0.021	25.650	0.383	0.383	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.023	-0.011	27.914	0.084	0.084	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.046	-0.015	30.396	0.232	0.232	0.000	0.000	0.000	0.000
63	B	63	TYR	0	-0.030	-0.036	27.014	-0.033	-0.033	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.891	-0.942	28.788	-10.333	-10.333	0.000	0.000	0.000	0.000
65	B	65	GLY	0	-0.024	-0.008	30.356	0.208	0.208	0.000	0.000	0.000	0.000
66	B	66	ARG	1	0.707	0.838	28.987	10.537	10.537	0.000	0.000	0.000	0.000
67	B	67	VAL	0	0.007	0.006	22.904	-0.247	-0.247	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.860	-0.911	24.379	-10.804	-10.804	0.000	0.000	0.000	0.000
69	B	69	GLN	0	0.062	0.028	19.558	-0.967	-0.967	0.000	0.000	0.000	0.000
70	B	70	PRO	0	0.002	0.003	18.221	0.670	0.670	0.000	0.000	0.000	0.000
71	B	71	PRO	0	0.017	0.013	21.194	-0.178	-0.178	0.000	0.000	0.000	0.000
72	B	72	PRO	0	-0.032	-0.005	21.779	-0.538	-0.538	0.000	0.000	0.000	0.000
73	B	73	PRO	0	-0.009	-0.015	20.325	0.452	0.452	0.000	0.000	0.000	0.000
74	B	74	ARG	1	0.904	0.943	16.506	15.075	15.075	0.000	0.000	0.000	0.000
75	B	75	ASN	0	0.032	0.013	12.113	-0.894	-0.894	0.000	0.000	0.000	0.000
76	B	76	PRO	0	0.027	0.008	12.329	-0.021	-0.021	0.000	0.000	0.000	0.000
77	B	77	LEU	0	0.009	0.014	6.927	-0.948	-0.948	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.861	-0.903	9.689	-21.468	-21.468	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.044	0.027	11.930	1.291	1.291	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.048	-0.057	13.491	0.929	0.929	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.012	0.004	16.043	0.508	0.508	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.064	-0.033	19.742	-0.061	-0.061	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.011	0.008	23.093	0.021	0.021	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.846	0.907	25.443	10.722	10.722	0.000	0.000	0.000	0.000
85	B	85	ASN	0	-0.029	-0.013	28.980	0.156	0.156	0.000	0.000	0.000	0.000
86	B	86	ALA	0	0.019	0.021	29.062	-0.036	-0.036	0.000	0.000	0.000	0.000
87	B	87	VAL	0	0.052	0.022	30.572	0.397	0.397	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.027	-0.002	31.535	-0.248	-0.248	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.002	0.014	33.149	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.749	-0.841	27.889	-10.766	-10.766	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.791	-0.879	27.563	-10.753	-10.753	0.000	0.000	0.000	0.000
92	B	92	GLY	0	0.020	0.001	26.991	0.222	0.222	0.000	0.000	0.000	0.000
93	B	93	GLU	-1	-0.856	-0.923	20.620	-15.274	-15.274	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.035	-0.040	19.972	0.390	0.390	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.846	-0.930	16.352	-18.446	-18.446	0.000	0.000	0.000	0.000
96	B	97	ARG	1	0.863	0.920	12.926	16.323	16.323	0.000	0.000	0.000	0.000
97	B	98	VAL	0	0.004	-0.001	8.729	1.210	1.210	0.000	0.000	0.000	0.000
98	B	99	SER	0	-0.015	0.004	9.794	-1.628	-1.628	0.000	0.000	0.000	0.000
99	B	100	THR	0	-0.044	-0.047	5.851	0.121	0.121	0.000	0.000	0.000	0.000
100	B	101	PHE	0	0.002	0.024	8.727	2.750	2.750	0.000	0.000	0.000	0.000
101	B	102	PRO	0	0.000	-0.032	7.877	-3.843	-3.843	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.064	0.043	8.359	2.947	2.947	0.000	0.000	0.000	0.000
103	B	104	GLY	0	0.024	0.052	6.435	-4.605	-4.605	0.000	0.000	0.000	0.000
104	B	105	SER	0	-0.001	-0.021	7.401	3.823	3.823	0.000	0.000	0.000	0.000
106	B	107	GLN	0	-0.010	-0.025	8.532	3.788	3.788	0.000	0.000	0.000	0.000
107	B	108	ALA	0	0.006	0.013	10.767	-1.182	-1.182	0.000	0.000	0.000	0.000
108	B	109	ARG	1	0.855	0.916	12.707	17.471	17.471	0.000	0.000	0.000	0.000
109	B	110	LEU	0	0.005	0.024	16.147	-0.410	-0.410	0.000	0.000	0.000	0.000
110	B	111	ARG	1	0.939	0.966	18.546	13.079	13.079	0.000	0.000	0.000	0.000
111	B	112	LEU	0	0.004	0.013	22.362	-0.179	-0.179	0.000	0.000	0.000	0.000
112	B	113	ARG	1	0.868	0.924	24.668	11.150	11.150	0.000	0.000	0.000	0.000
113	B	114	VAL	0	-0.029	-0.019	27.797	-0.141	-0.141	0.000	0.000	0.000	0.000
114	B	115	NME	0	-0.025	-0.003	30.826	0.292	0.292	0.000	0.000	0.000	0.000
115	A	195	PHE	1	0.850	0.914	52.062	5.848	5.848	0.000	0.000	0.000	0.000
116	A	196	ALA	0	0.113	0.052	55.570	0.089	0.089	0.000	0.000	0.000	0.000
117	A	197	THR	0	0.036	0.017	56.301	-0.081	-0.081	0.000	0.000	0.000	0.000
118	A	198	VAL	0	-0.002	0.015	58.659	0.023	0.023	0.000	0.000	0.000	0.000
119	A	199	ASN	0	-0.016	-0.013	57.601	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	200	ILE	0	-0.018	-0.018	58.653	0.132	0.132	0.000	0.000	0.000	0.000
121	A	201	GLN	0	0.029	0.033	52.249	0.003	0.003	0.000	0.000	0.000	0.000
122	A	202	SER	0	-0.027	-0.032	57.265	0.121	0.121	0.000	0.000	0.000	0.000
123	A	203	THR	0	-0.008	-0.020	52.483	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	204	PRO	0	0.024	0.003	54.927	0.023	0.023	0.000	0.000	0.000	0.000
125	A	205	ARG	1	0.905	0.986	57.153	5.316	5.316	0.000	0.000	0.000	0.000
126	A	206	PHE	0	0.029	0.013	58.203	0.065	0.065	0.000	0.000	0.000	0.000
127	A	207	LEU	0	-0.014	-0.004	53.831	0.035	0.035	0.000	0.000	0.000	0.000
128	A	208	ASN	0	-0.041	-0.028	58.509	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	209	PHE	0	-0.052	-0.024	61.321	0.075	0.075	0.000	0.000	0.000	0.000
130	A	210	GLY	0	0.012	0.025	61.396	0.069	0.069	0.000	0.000	0.000	0.000
131	A	211	HIS	0	0.026	0.014	60.691	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	212	THR	0	-0.009	0.001	57.229	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	213	VAL	0	-0.048	-0.026	53.626	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	214	SER	0	-0.013	-0.011	51.986	-0.114	-0.114	0.000	0.000	0.000	0.000
135	A	215	ASN	0	-0.047	-0.032	48.387	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	216	GLN	0	0.000	0.007	48.611	0.035	0.035	0.000	0.000	0.000	0.000
137	A	217	ARG	1	0.813	0.914	42.111	7.393	7.393	0.000	0.000	0.000	0.000
138	A	218	ILE	0	-0.043	-0.033	44.860	0.174	0.174	0.000	0.000	0.000	0.000
139	A	219	THR	0	-0.013	-0.004	42.020	-0.258	-0.258	0.000	0.000	0.000	0.000
140	A	220	PHE	0	0.039	0.020	44.275	0.179	0.179	0.000	0.000	0.000	0.000
141	A	221	GLY	0	0.088	0.045	42.953	-0.223	-0.223	0.000	0.000	0.000	0.000
142	A	222	GLN	0	-0.001	-0.007	42.214	0.240	0.240	0.000	0.000	0.000	0.000
143	A	223	GLY	0	0.013	0.016	44.998	0.083	0.083	0.000	0.000	0.000	0.000
144	A	224	THR	0	-0.113	-0.054	46.897	0.172	0.172	0.000	0.000	0.000	0.000
145	A	225	TYR	0	-0.010	-0.023	47.520	-0.119	-0.119	0.000	0.000	0.000	0.000
146	A	226	SER	0	-0.006	-0.008	46.201	0.078	0.078	0.000	0.000	0.000	0.000
147	A	227	SER	0	-0.008	-0.016	47.334	-0.119	-0.119	0.000	0.000	0.000	0.000
148	A	228	THR	0	-0.017	-0.012	47.260	0.065	0.065	0.000	0.000	0.000	0.000
149	A	229	TYR	0	-0.039	-0.040	49.421	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	230	VAL	0	0.002	0.008	51.675	0.048	0.048	0.000	0.000	0.000	0.000
151	A	231	ILE	0	-0.005	-0.002	54.168	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	232	THR	0	0.036	0.020	57.794	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	233	ILE	0	0.027	0.010	60.892	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	234	GLN	0	0.033	-0.001	64.202	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	235	GLU	-1	-0.946	-0.969	65.596	-4.585	-4.585	0.000	0.000	0.000	0.000
156	A	236	ASP	-1	-0.880	-0.912	65.656	-4.782	-4.782	0.000	0.000	0.000	0.000
157	A	237	GLY	0	-0.030	-0.023	65.755	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	238	ILE	0	-0.050	-0.031	66.146	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	239	THR	0	-0.055	-0.040	66.401	0.020	0.020	0.000	0.000	0.000	0.000
160	A	240	ASP	-1	-0.791	-0.862	61.047	-5.425	-5.425	0.000	0.000	0.000	0.000
161	A	241	VAL	0	-0.014	-0.017	63.385	0.036	0.036	0.000	0.000	0.000	0.000
162	A	242	GLN	0	-0.052	-0.034	56.904	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	243	TYR	0	0.009	-0.006	58.361	0.006	0.006	0.000	0.000	0.000	0.000
164	A	244	ARG	1	0.910	0.960	49.507	6.383	6.383	0.000	0.000	0.000	0.000
165	A	245	VAL	0	-0.041	-0.012	54.158	0.112	0.112	0.000	0.000	0.000	0.000
166	A	246	PHE	0	0.008	0.007	49.337	-0.179	-0.179	0.000	0.000	0.000	0.000
167	A	247	GLU	-1	-0.689	-0.825	51.825	-5.710	-5.710	0.000	0.000	0.000	0.000
168	A	248	ILE	0	0.042	0.018	49.587	-0.156	-0.156	0.000	0.000	0.000	0.000
169	A	249	GLY	0	0.011	0.005	51.955	0.183	0.183	0.000	0.000	0.000	0.000
170	A	250	TYR	0	0.008	0.011	51.724	-0.164	-0.164	0.000	0.000	0.000	0.000
171	A	251	ILE	0	0.007	0.017	48.485	0.093	0.093	0.000	0.000	0.000	0.000
172	A	252	SER	0	-0.058	-0.029	52.572	0.055	0.055	0.000	0.000	0.000	0.000
173	A	253	ASP	-1	-0.772	-0.893	55.862	-5.584	-5.584	0.000	0.000	0.000	0.000
174	A	254	GLN	0	-0.101	-0.072	57.854	0.116	0.116	0.000	0.000	0.000	0.000
175	A	255	PHE	0	-0.007	0.001	60.842	0.104	0.104	0.000	0.000	0.000	0.000
176	A	256	GLY	0	-0.008	0.008	60.752	0.082	0.082	0.000	0.000	0.000	0.000
177	A	257	VAL	0	-0.041	-0.024	57.882	0.009	0.009	0.000	0.000	0.000	0.000
178	A	258	PHE	0	-0.014	-0.021	56.048	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	259	PRO	0	0.012	0.034	51.992	0.062	0.062	0.000	0.000	0.000	0.000
180	A	260	SER	0	-0.035	-0.014	54.747	0.009	0.009	0.000	0.000	0.000	0.000
181	A	261	LEU	0	0.023	0.028	51.365	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	262	ILE	0	-0.009	-0.011	55.101	0.122	0.122	0.000	0.000	0.000	0.000
183	A	263	VAL	0	0.002	0.007	56.112	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	264	SER	0	-0.062	-0.033	55.127	0.074	0.074	0.000	0.000	0.000	0.000
185	A	265	ARG	1	0.890	0.927	55.306	5.697	5.697	0.000	0.000	0.000	0.000
186	A	266	VAL	0	0.021	0.012	55.821	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	267	LEU	0	-0.030	-0.006	54.477	0.077	0.077	0.000	0.000	0.000	0.000
188	A	268	PRO	0	0.020	0.019	56.123	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	269	ILE	0	0.018	-0.005	54.871	0.056	0.056	0.000	0.000	0.000	0.000
190	A	270	ARG	1	0.783	0.884	57.897	5.237	5.237	0.000	0.000	0.000	0.000
191	A	271	MET	0	-0.031	0.005	52.611	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	272	LEU	0	-0.001	-0.009	56.029	0.107	0.107	0.000	0.000	0.000	0.000
193	A	273	LEU	0	0.005	0.004	52.098	0.041	0.041	0.000	0.000	0.000	0.000
194	A	274	GLY	0	0.059	0.030	53.436	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	275	MET	0	-0.032	-0.015	48.429	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	276	GLU	-1	-0.907	-0.943	48.000	-6.405	-6.405	0.000	0.000	0.000	0.000
197	A	277	SER	0	-0.042	-0.023	43.850	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	278	CYS	0	-0.033	-0.017	44.319	0.027	0.027	0.000	0.000	0.000	0.000
199	A	279	THR	0	0.036	0.043	38.896	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	280	LEU	0	-0.044	-0.022	41.274	0.198	0.198	0.000	0.000	0.000	0.000
201	A	281	THR	0	-0.014	0.002	38.969	-0.152	-0.152	0.000	0.000	0.000	0.000
202	A	282	SER	0	0.028	0.014	41.496	0.152	0.152	0.000	0.000	0.000	0.000
203	A	283	ASP	-1	-0.659	-0.805	41.605	-7.874	-7.874	0.000	0.000	0.000	0.000
204	A	284	ARG	1	0.822	0.911	43.579	7.361	7.361	0.000	0.000	0.000	0.000
205	A	285	LEU	0	-0.034	-0.025	45.885	0.097	0.097	0.000	0.000	0.000	0.000
206	A	286	GLY	0	-0.020	0.012	47.043	0.149	0.149	0.000	0.000	0.000	0.000
207	A	287	GLY	0	0.027	-0.007	46.374	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	288	TYR	0	-0.067	-0.033	43.030	0.126	0.126	0.000	0.000	0.000	0.000
209	A	289	PHE	0	0.088	0.025	44.367	-0.166	-0.166	0.000	0.000	0.000	0.000
210	A	290	LEU	0	-0.020	-0.006	41.069	0.126	0.126	0.000	0.000	0.000	0.000
211	A	292	MET	0	0.012	0.008	41.677	0.003	0.003	0.000	0.000	0.000	0.000
212	A	293	ASN	0	-0.032	-0.028	46.053	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	294	THR	0	0.026	-0.007	43.582	0.006	0.006	0.000	0.000	0.000	0.000
214	A	295	LEU	0	0.023	0.015	40.556	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	296	THR	0	0.005	0.009	38.805	-0.198	-0.198	0.000	0.000	0.000	0.000
216	A	297	ARG	1	0.977	0.988	38.713	7.663	7.663	0.000	0.000	0.000	0.000
217	A	298	SER	0	0.004	-0.004	40.883	0.130	0.130	0.000	0.000	0.000	0.000
218	A	299	ILE	0	0.011	0.014	44.603	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	300	TYR	0	-0.021	0.004	47.883	0.117	0.117	0.000	0.000	0.000	0.000
220	A	301	ASP	-1	-0.820	-0.918	50.307	-6.351	-6.351	0.000	0.000	0.000	0.000
221	A	302	TYR	0	-0.052	-0.036	50.409	0.058	0.058	0.000	0.000	0.000	0.000
222	A	303	VAL	0	0.002	0.005	55.272	0.129	0.129	0.000	0.000	0.000	0.000
223	A	304	SER	0	0.001	-0.004	56.476	-0.078	-0.078	0.000	0.000	0.000	0.000
224	A	305	ILE	0	0.008	-0.005	53.636	0.048	0.048	0.000	0.000	0.000	0.000
225	A	306	ARG	1	0.914	0.973	51.302	6.199	6.199	0.000	0.000	0.000	0.000
226	A	307	ASP	-1	-0.796	-0.867	52.041	-6.032	-6.032	0.000	0.000	0.000	0.000
227	A	308	LEU	0	-0.019	-0.016	48.687	-0.121	-0.121	0.000	0.000	0.000	0.000
228	A	309	LYS	1	0.924	0.951	47.435	6.549	6.549	0.000	0.000	0.000	0.000
229	A	310	SER	0	-0.071	-0.047	48.384	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	311	LEU	0	-0.019	-0.018	46.426	-0.048	-0.048	0.000	0.000	0.000	0.000
231	A	312	TYR	0	0.008	-0.003	43.030	0.001	0.001	0.000	0.000	0.000	0.000
232	A	313	ILE	0	-0.004	0.001	37.910	0.011	0.011	0.000	0.000	0.000	0.000
233	A	314	THR	0	0.003	-0.003	37.286	-0.151	-0.151	0.000	0.000	0.000	0.000
234	A	315	LEU	0	0.018	0.017	34.549	0.241	0.241	0.000	0.000	0.000	0.000
235	A	316	PRO	0	0.000	0.014	35.767	0.251	0.251	0.000	0.000	0.000	0.000
236	A	317	HIS	0	-0.057	-0.037	37.444	0.394	0.394	0.000	0.000	0.000	0.000
237	A	318	TYR	0	-0.070	-0.027	40.031	0.206	0.206	0.000	0.000	0.000	0.000
238	A	319	GLY	0	-0.003	0.005	43.363	0.152	0.152	0.000	0.000	0.000	0.000
239	A	320	LYS	1	0.919	0.942	44.010	6.927	6.927	0.000	0.000	0.000	0.000
240	A	321	VAL	0	0.025	0.048	43.461	0.168	0.168	0.000	0.000	0.000	0.000
241	A	322	ASN	0	-0.074	-0.038	44.826	-0.083	-0.083	0.000	0.000	0.000	0.000
242	A	323	TYR	0	0.048	0.036	39.729	0.119	0.119	0.000	0.000	0.000	0.000
243	A	324	THR	0	0.045	0.021	45.348	0.006	0.006	0.000	0.000	0.000	0.000
244	A	325	TYR	0	-0.024	-0.028	46.881	-0.146	-0.146	0.000	0.000	0.000	0.000
245	A	326	PHE	0	0.009	0.007	48.199	0.161	0.161	0.000	0.000	0.000	0.000
246	A	327	ASN	0	-0.001	-0.018	45.022	0.039	0.039	0.000	0.000	0.000	0.000
247	A	328	PHE	0	0.001	0.022	46.709	-0.080	-0.080	0.000	0.000	0.000	0.000
248	A	329	GLY	0	0.023	0.008	44.471	0.038	0.038	0.000	0.000	0.000	0.000
249	A	330	LYS	1	0.818	0.923	41.448	7.171	7.171	0.000	0.000	0.000	0.000
250	A	331	ILE	0	0.022	0.036	36.681	0.105	0.105	0.000	0.000	0.000	0.000
251	A	332	ARG	1	0.886	0.933	40.181	7.405	7.405	0.000	0.000	0.000	0.000
252	A	333	SER	0	0.019	-0.014	38.296	0.199	0.199	0.000	0.000	0.000	0.000
253	A	334	PRO	0	-0.004	-0.002	34.135	-0.069	-0.069	0.000	0.000	0.000	0.000
254	A	335	HIS	0	-0.026	0.001	31.843	0.211	0.211	0.000	0.000	0.000	0.000
255	A	336	GLU	-1	-0.890	-0.958	33.015	-9.287	-9.287	0.000	0.000	0.000	0.000
256	A	337	ILE	0	-0.086	-0.036	29.571	-0.267	-0.267	0.000	0.000	0.000	0.000
257	A	338	ASP	-1	-0.797	-0.912	31.303	-8.912	-8.912	0.000	0.000	0.000	0.000
258	A	339	LYS	1	0.777	0.874	32.876	10.025	10.025	0.000	0.000	0.000	0.000
259	A	340	ILE	0	0.017	0.021	32.862	-0.307	-0.307	0.000	0.000	0.000	0.000
260	A	341	TRP	0	-0.026	-0.028	32.989	0.391	0.391	0.000	0.000	0.000	0.000
261	A	342	LEU	0	0.017	0.012	34.842	-0.154	-0.154	0.000	0.000	0.000	0.000
262	A	343	THR	0	-0.096	-0.071	37.581	0.091	0.091	0.000	0.000	0.000	0.000
263	A	344	SER	0	-0.078	-0.082	38.429	0.380	0.380	0.000	0.000	0.000	0.000
264	A	345	GLU	-1	-0.721	-0.825	35.610	-8.580	-8.580	0.000	0.000	0.000	0.000
265	A	346	ARG	1	0.857	0.931	37.797	8.187	8.187	0.000	0.000	0.000	0.000
266	A	347	GLY	0	0.019	0.001	36.827	-0.318	-0.318	0.000	0.000	0.000	0.000
267	A	348	GLN	0	-0.056	-0.020	36.967	0.318	0.318	0.000	0.000	0.000	0.000
268	A	349	ILE	0	0.004	0.002	37.538	-0.152	-0.152	0.000	0.000	0.000	0.000
269	A	350	ILE	0	0.081	0.046	33.772	0.126	0.126	0.000	0.000	0.000	0.000
270	A	351	SER	0	-0.032	-0.045	37.059	0.004	0.004	0.000	0.000	0.000	0.000
271	A	352	GLY	0	0.014	0.010	39.688	0.195	0.195	0.000	0.000	0.000	0.000
272	A	353	TYR	0	-0.029	-0.026	40.657	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	354	PHE	0	-0.003	0.011	38.596	0.139	0.139	0.000	0.000	0.000	0.000
274	A	355	ALA	0	-0.012	-0.004	39.668	-0.088	-0.088	0.000	0.000	0.000	0.000
275	A	356	ALA	0	0.018	0.024	35.070	-0.105	-0.105	0.000	0.000	0.000	0.000
276	A	357	PHE	0	-0.009	-0.017	35.632	0.216	0.216	0.000	0.000	0.000	0.000
277	A	358	VAL	0	0.017	0.018	29.300	-0.170	-0.170	0.000	0.000	0.000	0.000
278	A	359	THR	0	-0.061	-0.033	31.591	0.318	0.318	0.000	0.000	0.000	0.000
279	A	360	ILE	0	0.033	0.028	29.519	-0.407	-0.407	0.000	0.000	0.000	0.000
280	A	361	THR	0	-0.007	-0.010	29.322	0.531	0.531	0.000	0.000	0.000	0.000
281	A	362	ILE	0	-0.032	0.007	27.130	-0.346	-0.346	0.000	0.000	0.000	0.000
282	A	363	ARG	1	0.842	0.894	22.192	13.830	13.830	0.000	0.000	0.000	0.000
283	A	364	ASN	0	0.027	0.001	27.760	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	365	TYR	0	-0.030	-0.004	23.028	-0.114	-0.114	0.000	0.000	0.000	0.000
285	A	366	ASN	0	0.043	0.034	23.398	-0.703	-0.703	0.000	0.000	0.000	0.000
286	A	367	ASN	0	-0.016	-0.029	22.452	-0.836	-0.836	0.000	0.000	0.000	0.000
287	A	368	TYR	0	-0.020	-0.024	21.079	-0.110	-0.110	0.000	0.000	0.000	0.000
288	A	369	PRO	0	0.011	0.012	17.718	-0.724	-0.724	0.000	0.000	0.000	0.000
289	A	370	TYR	0	0.000	-0.015	17.036	-0.581	-0.581	0.000	0.000	0.000	0.000
290	A	371	LYS	1	0.960	0.980	18.269	15.189	15.189	0.000	0.000	0.000	0.000
291	A	372	CYS	0	-0.060	0.023	12.948	2.285	2.285	0.000	0.000	0.000	0.000
292	A	373	LEU	0	0.062	0.020	17.521	0.296	0.296	0.000	0.000	0.000	0.000
293	A	374	ASN	0	-0.043	-0.038	20.483	0.292	0.292	0.000	0.000	0.000	0.000
294	A	375	ASN	0	-0.008	-0.010	14.887	1.413	1.413	0.000	0.000	0.000	0.000
295	A	376	PRO	0	0.068	0.031	18.183	0.218	0.218	0.000	0.000	0.000	0.000
296	A	377	CYS	0	-0.145	-0.026	20.382	1.027	1.027	0.000	0.000	0.000	0.000
297	A	378	PHE	0	-0.030	-0.029	20.901	0.747	0.747	0.000	0.000	0.000	0.000
298	A	379	ASP	-1	-0.785	-0.857	20.093	-15.756	-15.756	0.000	0.000	0.000	0.000
299	A	380	ASN	0	-0.089	-0.080	21.817	1.287	1.287	0.000	0.000	0.000	0.000
300	A	381	SER	0	-0.075	-0.051	23.562	0.593	0.593	0.000	0.000	0.000	0.000
301	A	382	GLU	-1	-0.719	-0.838	25.625	-10.114	-10.114	0.000	0.000	0.000	0.000
302	A	383	ASN	0	-0.093	-0.070	27.472	0.636	0.636	0.000	0.000	0.000	0.000
303	A	384	TYR	0	-0.071	-0.045	27.973	0.215	0.215	0.000	0.000	0.000	0.000
304	A	386	ARG	1	0.865	0.926	28.863	10.128	10.128	0.000	0.000	0.000	0.000
305	A	387	GLY	0	0.002	0.006	31.689	0.178	0.178	0.000	0.000	0.000	0.000
306	A	388	TRP	0	0.002	0.011	32.711	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	389	TYR	0	0.037	0.013	34.358	0.307	0.307	0.000	0.000	0.000	0.000
308	A	390	LYS	1	0.874	0.938	28.421	10.936	10.936	0.000	0.000	0.000	0.000
309	A	391	ASN	0	0.046	0.008	34.265	-0.174	-0.174	0.000	0.000	0.000	0.000
310	A	392	ILE	0	0.021	0.021	30.462	0.041	0.041	0.000	0.000	0.000	0.000
311	A	393	THR	0	-0.005	-0.010	29.262	-0.275	-0.275	0.000	0.000	0.000	0.000
312	A	394	GLY	0	0.003	0.013	31.421	-0.058	-0.058	0.000	0.000	0.000	0.000
313	A	395	THR	0	-0.084	-0.065	32.800	0.310	0.310	0.000	0.000	0.000	0.000
314	A	396	ASP	-1	-0.927	-0.951	28.892	-10.607	-10.607	0.000	0.000	0.000	0.000
315	A	397	ASP	-1	-0.799	-0.872	27.930	-10.767	-10.767	0.000	0.000	0.000	0.000
316	A	398	VAL	0	-0.030	-0.025	22.051	0.095	0.095	0.000	0.000	0.000	0.000
317	A	399	PRO	0	-0.080	-0.050	25.419	-0.038	-0.038	0.000	0.000	0.000	0.000
318	A	400	ILE	0	-0.002	0.007	23.329	-0.501	-0.501	0.000	0.000	0.000	0.000
319	A	401	LEU	0	-0.008	0.001	22.912	0.724	0.724	0.000	0.000	0.000	0.000
320	A	402	ALA	0	0.027	0.015	26.504	-0.200	-0.200	0.000	0.000	0.000	0.000
321	A	403	TYR	0	-0.021	-0.022	29.104	0.535	0.535	0.000	0.000	0.000	0.000
322	A	404	LEU	0	-0.028	-0.020	31.232	0.118	0.118	0.000	0.000	0.000	0.000
323	A	405	LEU	0	0.062	0.019	34.146	0.111	0.111	0.000	0.000	0.000	0.000
324	A	406	VAL	0	-0.045	-0.033	36.373	0.273	0.273	0.000	0.000	0.000	0.000
325	A	407	GLU	-1	-0.825	-0.882	34.501	-9.037	-9.037	0.000	0.000	0.000	0.000
326	A	408	MET	0	-0.041	-0.008	31.376	0.067	0.067	0.000	0.000	0.000	0.000
327	A	409	TYR	0	-0.025	-0.022	28.216	-0.063	-0.063	0.000	0.000	0.000	0.000
328	A	410	ASP	-1	-0.780	-0.908	26.705	-11.803	-11.803	0.000	0.000	0.000	0.000
329	A	411	GLU	-1	-0.817	-0.886	21.197	-13.895	-13.895	0.000	0.000	0.000	0.000
330	A	412	GLU	-1	-0.828	-0.915	17.176	-17.147	-17.147	0.000	0.000	0.000	0.000
331	A	413	GLY	0	0.068	0.025	18.938	-0.082	-0.082	0.000	0.000	0.000	0.000
332	A	414	PRO	0	-0.097	-0.045	19.444	-0.260	-0.260	0.000	0.000	0.000	0.000
333	A	415	LEU	0	0.003	0.008	19.354	0.672	0.672	0.000	0.000	0.000	0.000
334	A	416	ILE	0	0.003	0.012	22.458	0.505	0.505	0.000	0.000	0.000	0.000
335	A	417	THR	0	-0.026	-0.026	25.867	0.360	0.360	0.000	0.000	0.000	0.000
336	A	418	LEU	0	-0.064	-0.051	28.075	0.238	0.238	0.000	0.000	0.000	0.000
337	A	419	VAL	0	0.021	-0.016	29.523	0.133	0.133	0.000	0.000	0.000	0.000
338	A	420	ALA	0	0.009	0.005	32.525	0.007	0.007	0.000	0.000	0.000	0.000
339	A	421	ILE	0	0.020	0.016	35.852	0.232	0.232	0.000	0.000	0.000	0.000
340	A	422	PRO	0	-0.014	0.010	32.962	0.142	0.142	0.000	0.000	0.000	0.000
341	A	423	PRO	0	0.024	-0.008	35.775	-0.051	-0.051	0.000	0.000	0.000	0.000
342	A	424	TYR	0	0.007	0.018	27.370	-0.178	-0.178	0.000	0.000	0.000	0.000
343	A	425	ASN	0	-0.065	-0.049	33.008	0.612	0.612	0.000	0.000	0.000	0.000
344	A	426	TYR	0	-0.019	-0.005	31.453	-0.193	-0.193	0.000	0.000	0.000	0.000
345	A	427	THR	0	-0.053	-0.039	33.062	0.333	0.333	0.000	0.000	0.000	0.000
346	A	428	ALA	0	0.075	0.042	32.869	-0.337	-0.337	0.000	0.000	0.000	0.000
347	A	429	PRO	0	-0.093	-0.049	30.015	0.205	0.205	0.000	0.000	0.000	0.000
348	A	430	SER	0	-0.006	-0.004	31.461	0.263	0.263	0.000	0.000	0.000	0.000
349	A	431	HIS	0	-0.015	-0.002	26.932	0.429	0.429	0.000	0.000	0.000	0.000
350	A	432	ASN	0	0.019	0.005	31.179	-0.233	-0.233	0.000	0.000	0.000	0.000
351	A	433	SER	0	-0.072	-0.033	33.374	-0.089	-0.089	0.000	0.000	0.000	0.000
352	A	434	LEU	0	-0.016	-0.010	29.234	0.058	0.058	0.000	0.000	0.000	0.000
353	A	435	TYR	0	-0.028	-0.021	28.950	-0.190	-0.190	0.000	0.000	0.000	0.000
354	A	436	TYR	0	0.009	0.028	23.059	-0.201	-0.201	0.000	0.000	0.000	0.000
355	A	437	ASP	-1	-0.782	-0.908	26.999	-10.405	-10.405	0.000	0.000	0.000	0.000
356	A	438	ASP	-1	-0.768	-0.844	27.781	-10.472	-10.472	0.000	0.000	0.000	0.000
357	A	439	LYS	1	0.823	0.913	28.013	9.896	9.896	0.000	0.000	0.000	0.000
358	A	440	ILE	0	0.027	0.019	26.617	0.457	0.457	0.000	0.000	0.000	0.000
359	A	441	ASN	0	-0.040	-0.037	29.332	0.358	0.358	0.000	0.000	0.000	0.000
360	A	442	LYS	1	0.918	1.001	29.089	10.656	10.656	0.000	0.000	0.000	0.000
361	A	443	LEU	0	-0.019	-0.002	31.332	-0.126	-0.126	0.000	0.000	0.000	0.000
362	A	444	ILE	0	-0.015	-0.005	32.662	-0.339	-0.339	0.000	0.000	0.000	0.000
363	A	445	MET	0	-0.013	0.027	32.827	0.321	0.321	0.000	0.000	0.000	0.000
364	A	446	THR	0	0.034	0.008	34.632	0.016	0.016	0.000	0.000	0.000	0.000
365	A	447	THR	0	0.004	-0.019	35.987	-0.206	-0.206	0.000	0.000	0.000	0.000
366	A	448	SER	0	-0.060	-0.022	33.570	-0.228	-0.228	0.000	0.000	0.000	0.000
367	A	449	HIS	0	0.019	0.010	28.938	-0.306	-0.306	0.000	0.000	0.000	0.000
368	A	450	ILE	0	-0.023	0.009	28.384	0.281	0.281	0.000	0.000	0.000	0.000
369	A	451	GLY	0	0.035	0.005	28.829	-0.346	-0.346	0.000	0.000	0.000	0.000
370	A	452	HIS	0	-0.053	-0.022	25.917	-0.024	-0.024	0.000	0.000	0.000	0.000
371	A	453	ILE	0	0.004	-0.001	26.326	0.518	0.518	0.000	0.000	0.000	0.000
372	A	454	GLN	0	0.008	-0.012	22.702	0.043	0.043	0.000	0.000	0.000	0.000
373	A	455	ILE	0	-0.010	-0.002	23.104	0.688	0.688	0.000	0.000	0.000	0.000
374	A	456	ASN	0	-0.071	-0.048	23.311	-0.672	-0.672	0.000	0.000	0.000	0.000
375	A	457	GLU	-1	-0.836	-0.922	22.423	-14.239	-14.239	0.000	0.000	0.000	0.000
376	A	458	VAL	0	0.002	-0.024	25.380	0.078	0.078	0.000	0.000	0.000	0.000
377	A	459	HIS	0	-0.052	-0.006	26.511	-0.065	-0.065	0.000	0.000	0.000	0.000
378	A	460	GLU	-1	-0.911	-0.959	19.214	-16.443	-16.443	0.000	0.000	0.000	0.000
379	A	461	VAL	0	-0.027	-0.025	23.582	0.317	0.317	0.000	0.000	0.000	0.000
380	A	462	ILE	0	0.058	0.035	17.149	-0.579	-0.579	0.000	0.000	0.000	0.000
381	A	463	VAL	0	-0.036	-0.017	20.920	0.724	0.724	0.000	0.000	0.000	0.000
382	A	464	GLY	0	0.077	0.053	18.882	-0.821	-0.821	0.000	0.000	0.000	0.000
383	A	465	ASP	-1	-0.823	-0.918	18.767	-14.255	-14.255	0.000	0.000	0.000	0.000
384	A	466	ASN	0	-0.033	-0.011	20.362	0.338	0.338	0.000	0.000	0.000	0.000
385	A	467	LEU	0	-0.009	-0.022	22.727	0.141	0.141	0.000	0.000	0.000	0.000
386	A	468	LYS	1	0.918	0.963	24.281	11.529	11.529	0.000	0.000	0.000	0.000
387	A	469	ALA	0	0.017	0.017	21.026	0.348	0.348	0.000	0.000	0.000	0.000
388	A	470	ILE	0	-0.017	-0.009	18.623	-0.373	-0.373	0.000	0.000	0.000	0.000
389	A	471	LEU	0	0.011	0.004	11.646	0.311	0.311	0.000	0.000	0.000	0.000
390	A	472	LEU	0	0.001	0.002	14.731	0.261	0.261	0.000	0.000	0.000	0.000
391	A	473	ASN	0	0.013	-0.006	11.450	-2.474	-2.474	0.000	0.000	0.000	0.000
392	A	474	ARG	1	0.950	0.975	8.577	30.654	30.654	0.000	0.000	0.000	0.000
393	A	475	LEU	0	-0.015	0.006	10.010	0.624	0.624	0.000	0.000	0.000	0.000
394	A	476	SER	0	-0.007	-0.050	9.017	2.513	2.513	0.000	0.000	0.000	0.000
395	A	477	ASP	-1	-0.847	-0.915	6.231	-37.474	-37.474	0.000	0.000	0.000	0.000
396	A	478	GLU	-1	-0.859	-0.910	8.312	-23.820	-23.820	0.000	0.000	0.000	0.000
397	A	479	HIS	0	-0.092	-0.046	10.998	2.324	2.324	0.000	0.000	0.000	0.000
398	A	480	PRO	0	0.004	-0.012	12.320	-0.734	-0.734	0.000	0.000	0.000	0.000
399	A	481	ASN	0	-0.068	-0.027	13.639	1.701	1.701	0.000	0.000	0.000	0.000
400	A	482	LEU	0	-0.016	-0.006	13.692	0.088	0.088	0.000	0.000	0.000	0.000
401	A	483	THR	0	0.051	0.036	12.470	-1.865	-1.865	0.000	0.000	0.000	0.000
402	A	484	ALA	0	-0.002	-0.013	11.863	-1.977	-1.977	0.000	0.000	0.000	0.000
403	A	486	ARG	1	0.924	0.942	14.927	18.264	18.264	0.000	0.000	0.000	0.000
404	A	487	LEU	0	0.032	0.027	17.728	0.690	0.690	0.000	0.000	0.000	0.000
405	A	488	ASN	0	0.038	0.027	21.118	-0.266	-0.266	0.000	0.000	0.000	0.000
406	A	489	GLN	0	0.036	0.010	24.548	-0.117	-0.117	0.000	0.000	0.000	0.000
407	A	490	GLY	0	-0.006	-0.013	25.655	0.511	0.511	0.000	0.000	0.000	0.000
408	A	491	ILE	0	0.028	0.009	26.426	0.323	0.323	0.000	0.000	0.000	0.000
409	A	492	LYS	1	0.963	0.973	28.791	11.000	11.000	0.000	0.000	0.000	0.000
410	A	493	GLU	-1	-0.949	-0.965	28.891	-10.717	-10.717	0.000	0.000	0.000	0.000
411	A	494	GLN	0	0.006	0.009	32.357	0.580	0.580	0.000	0.000	0.000	0.000
412	A	495	TYR	0	0.023	0.036	34.395	0.175	0.175	0.000	0.000	0.000	0.000
413	A	496	ARG	1	0.848	0.896	35.742	8.854	8.854	0.000	0.000	0.000	0.000
414	A	497	SER	0	0.034	0.004	39.757	-0.096	-0.096	0.000	0.000	0.000	0.000
415	A	498	ASP	-1	-0.925	-0.939	42.755	-7.131	-7.131	0.000	0.000	0.000	0.000
416	A	499	GLY	0	0.017	-0.016	41.236	0.036	0.036	0.000	0.000	0.000	0.000
417	A	500	THR	0	-0.021	-0.003	41.082	-0.124	-0.124	0.000	0.000	0.000	0.000
418	A	501	ILE	0	-0.002	-0.001	40.861	-0.093	-0.093	0.000	0.000	0.000	0.000
419	A	502	ILE	0	-0.022	-0.006	37.123	0.115	0.115	0.000	0.000	0.000	0.000
420	A	503	SER	0	0.007	0.010	38.751	-0.036	-0.036	0.000	0.000	0.000	0.000
421	A	504	ASN	0	-0.033	-0.034	36.139	-0.116	-0.116	0.000	0.000	0.000	0.000
422	A	505	SER	0	-0.075	-0.038	33.445	0.091	0.091	0.000	0.000	0.000	0.000
423	A	506	ALA	0	0.015	0.003	34.728	-0.178	-0.178	0.000	0.000	0.000	0.000
424	A	507	LEU	0	-0.009	-0.019	32.298	-0.155	-0.155	0.000	0.000	0.000	0.000
425	A	508	ILE	0	-0.029	-0.016	35.627	0.259	0.259	0.000	0.000	0.000	0.000
426	A	509	ASP	-1	-0.904	-0.944	36.882	-8.096	-8.096	0.000	0.000	0.000	0.000
427	A	510	ILE	0	-0.011	-0.019	36.433	0.205	0.205	0.000	0.000	0.000	0.000
428	A	511	GLN	0	-0.026	-0.018	35.058	-0.013	-0.013	0.000	0.000	0.000	0.000
429	A	512	GLU	-1	-0.810	-0.872	30.677	-10.948	-10.948	0.000	0.000	0.000	0.000
430	A	513	ARG	1	0.927	0.955	26.447	11.701	11.701	0.000	0.000	0.000	0.000
431	A	514	MET	0	-0.021	-0.005	31.851	-0.051	-0.051	0.000	0.000	0.000	0.000
432	A	515	TYR	0	-0.018	-0.007	30.518	-0.098	-0.098	0.000	0.000	0.000	0.000
433	A	516	ILE	0	0.034	0.022	35.453	0.099	0.099	0.000	0.000	0.000	0.000
434	A	517	THR	0	0.003	0.002	36.154	-0.199	-0.199	0.000	0.000	0.000	0.000
435	A	518	ILE	0	0.015	0.017	38.524	0.199	0.199	0.000	0.000	0.000	0.000
436	A	519	LYS	1	0.849	0.921	37.769	8.261	8.261	0.000	0.000	0.000	0.000
437	A	520	ALA	0	-0.002	0.007	42.069	0.181	0.181	0.000	0.000	0.000	0.000
438	A	521	VAL	0	-0.030	-0.034	43.324	-0.109	-0.109	0.000	0.000	0.000	0.000
439	A	522	PRO	0	0.021	-0.005	46.005	0.137	0.137	0.000	0.000	0.000	0.000
440	A	523	PRO	0	-0.015	0.027	45.491	0.110	0.110	0.000	0.000	0.000	0.000
441	A	524	VAL	0	-0.032	-0.020	48.594	0.036	0.036	0.000	0.000	0.000	0.000
442	A	525	GLY	0	-0.007	-0.007	51.720	0.024	0.024	0.000	0.000	0.000	0.000
443	A	526	ASN	0	-0.037	-0.016	53.840	0.165	0.165	0.000	0.000	0.000	0.000
444	A	527	TYR	0	0.048	0.022	50.345	-0.094	-0.094	0.000	0.000	0.000	0.000
445	A	528	ASN	0	-0.055	-0.029	48.447	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	529	PHE	0	0.043	0.013	45.678	-0.136	-0.136	0.000	0.000	0.000	0.000
447	A	530	THR	0	0.000	0.005	42.931	0.091	0.091	0.000	0.000	0.000	0.000
448	A	531	VAL	0	-0.003	-0.006	42.417	-0.157	-0.157	0.000	0.000	0.000	0.000
449	A	532	GLU	-1	-0.794	-0.885	38.260	-8.251	-8.251	0.000	0.000	0.000	0.000
450	A	533	LEU	0	0.009	0.004	38.642	-0.053	-0.053	0.000	0.000	0.000	0.000
451	A	534	HIS	0	0.014	0.005	30.640	0.104	0.104	0.000	0.000	0.000	0.000
452	A	535	SER	0	0.030	-0.015	35.314	-0.058	-0.058	0.000	0.000	0.000	0.000
453	A	536	ARG	1	0.813	0.902	27.988	11.312	11.312	0.000	0.000	0.000	0.000
454	A	537	SER	0	0.043	0.031	31.533	-0.247	-0.247	0.000	0.000	0.000	0.000
455	A	538	ASN	0	0.039	0.020	34.037	0.239	0.239	0.000	0.000	0.000	0.000
456	A	539	THR	0	-0.006	0.013	34.444	-0.184	-0.184	0.000	0.000	0.000	0.000
457	A	540	SER	0	-0.029	-0.034	36.554	-0.049	-0.049	0.000	0.000	0.000	0.000
458	A	541	TYR	0	-0.023	0.001	34.785	-0.115	-0.115	0.000	0.000	0.000	0.000
459	A	542	LEU	0	-0.027	-0.021	38.576	0.180	0.180	0.000	0.000	0.000	0.000
460	A	543	LEU	0	-0.005	0.004	40.852	-0.115	-0.115	0.000	0.000	0.000	0.000
461	A	544	LEU	0	-0.001	-0.006	43.102	0.171	0.171	0.000	0.000	0.000	0.000
462	A	545	PRO	0	0.023	0.025	46.574	-0.017	-0.017	0.000	0.000	0.000	0.000
463	A	546	LYS	1	0.835	0.918	46.984	7.016	7.016	0.000	0.000	0.000	0.000
464	A	547	GLN	0	-0.003	-0.009	50.774	0.008	0.008	0.000	0.000	0.000	0.000
465	A	548	PHE	0	0.030	0.011	53.028	0.107	0.107	0.000	0.000	0.000	0.000
466	A	549	ASN	0	-0.036	-0.007	50.600	0.093	0.093	0.000	0.000	0.000	0.000
467	A	550	ALA	0	0.030	0.026	49.880	-0.164	-0.164	0.000	0.000	0.000	0.000
468	A	551	LYS	1	0.930	0.960	49.480	6.271	6.271	0.000	0.000	0.000	0.000
469	A	552	TYR	0	0.030	0.019	47.674	-0.112	-0.112	0.000	0.000	0.000	0.000
470	A	553	ASP	-1	-0.795	-0.885	47.114	-6.727	-6.727	0.000	0.000	0.000	0.000
471	A	554	LYS	1	0.819	0.892	44.025	6.559	6.559	0.000	0.000	0.000	0.000
472	A	555	LEU	0	-0.013	0.003	42.332	0.150	0.150	0.000	0.000	0.000	0.000
473	A	556	HIS	0	-0.008	-0.015	41.583	-0.275	-0.275	0.000	0.000	0.000	0.000
474	A	557	LEU	0	-0.014	-0.014	41.544	0.159	0.159	0.000	0.000	0.000	0.000
475	A	558	GLU	-1	-0.858	-0.929	41.854	-7.157	-7.157	0.000	0.000	0.000	0.000
476	A	568	CYS	-1	-0.824	-0.923	42.068	-6.838	-6.838	0.000	0.000	0.000	0.000
477	A	560	PHE	0	0.016	0.018	43.409	-0.054	-0.054	0.000	0.000	0.000	0.000
478	A	561	SER	0	0.017	0.015	44.094	0.111	0.111	0.000	0.000	0.000	0.000
479	A	562	TRP	0	-0.001	-0.023	45.951	0.060	0.060	0.000	0.000	0.000	0.000
480	A	563	ASP	-1	-0.884	-0.954	49.774	-6.066	-6.066	0.000	0.000	0.000	0.000
481	A	564	LYS	1	0.897	0.952	48.141	6.222	6.222	0.000	0.000	0.000	0.000
482	A	565	SER	0	-0.002	0.021	48.115	-0.098	-0.098	0.000	0.000	0.000	0.000
483	A	566	TRP	0	0.036	0.009	41.967	0.018	0.018	0.000	0.000	0.000	0.000
484	A	567	TRP	0	-0.035	-0.015	46.064	0.163	0.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLY)