FMO DATABASE

FMODB ID: 8JMRY

Calculation Name: 7K45-BHL-EM175

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 7K45

Chain ID: BHL

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2020-11-02

Reference: K. Watanabe, K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
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	415
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6860240.294426
FMO2-HF: Nuclear repulsion	6695748.408611
FMO2-HF: Total energy	-164491.885815
FMO2-MP2: Total energy	-164967.433326

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-225 : frag 226-415)

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.
-222.0799	-195.3881	125.5965	-57.2712	-95.0171	0.1404

Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL )

Summations of interaction energy for fragment #1(H:2:VAL )

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.
-9.978	-3.862	8.657	-4.934	-9.839	-0.02

Interaction energy analysis for fragmet #1(H:2:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.015

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	H	4	LEU	0	0.012	-0.005	3.875	-0.129	1.724	-0.020	-0.952	-0.881	0.002
4	H	5	VAL	0	-0.006	0.006	7.006	-0.136	-0.136	0.000	0.000	0.000	0.000
5	H	6	GLN	0	0.002	-0.027	9.579	-0.016	-0.016	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.002	0.002	13.043	0.037	0.037	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.034	0.014	16.391	-0.028	-0.028	0.000	0.000	0.000	0.000
8	H	9	PRO	0	-0.016	-0.015	19.309	-0.012	-0.012	0.000	0.000	0.000	0.000
9	H	10	GLU	-1	-0.788	-0.887	22.038	0.089	0.089	0.000	0.000	0.000	0.000
10	H	11	VAL	0	-0.026	-0.007	24.985	-0.015	-0.015	0.000	0.000	0.000	0.000
11	H	12	LYS	1	0.815	0.898	27.268	-0.059	-0.059	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.968	0.990	30.762	-0.033	-0.033	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.030	0.005	33.351	0.001	0.001	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.010	0.003	34.526	0.003	0.003	0.000	0.000	0.000	0.000
15	H	16	THR	0	-0.056	-0.035	32.321	0.004	0.004	0.000	0.000	0.000	0.000
16	H	17	SER	0	0.024	-0.012	28.194	-0.009	-0.009	0.000	0.000	0.000	0.000
17	H	18	VAL	0	-0.036	-0.009	23.731	0.005	0.005	0.000	0.000	0.000	0.000
18	H	19	ARG	1	0.833	0.908	21.511	-0.113	-0.113	0.000	0.000	0.000	0.000
19	H	20	VAL	0	0.011	0.017	17.529	0.009	0.009	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.024	-0.023	16.072	0.018	0.018	0.000	0.000	0.000	0.000
21	H	96	CYS	0	-0.028	0.004	11.175	-0.017	-0.017	0.000	0.000	0.000	0.000
22	H	23	LYS	1	0.940	0.985	7.838	-1.561	-1.561	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.015	0.013	6.465	0.099	0.099	0.000	0.000	0.000	0.000
24	H	25	SER	0	-0.021	-0.021	4.650	-0.479	-0.362	-0.001	-0.028	-0.088	0.000
25	H	26	GLY	0	0.041	0.024	2.447	-0.874	0.788	2.833	-2.353	-2.142	-0.010
26	H	27	PHE	0	0.001	0.001	2.489	-5.043	-2.734	1.334	-0.688	-2.955	-0.010
27	H	28	THR	0	0.007	-0.001	4.489	0.072	0.123	-0.001	-0.020	-0.031	0.000
28	H	29	PHE	0	0.034	0.020	7.681	-0.170	-0.170	0.000	0.000	0.000	0.000
29	H	30	THR	0	0.018	0.004	8.507	-0.104	-0.104	0.000	0.000	0.000	0.000
30	H	31	SER	0	-0.048	-0.020	10.604	-0.046	-0.046	0.000	0.000	0.000	0.000
31	H	32	SER	0	-0.022	-0.021	8.166	-0.068	-0.068	0.000	0.000	0.000	0.000
32	H	33	ALA	0	-0.008	-0.015	10.252	0.027	0.027	0.000	0.000	0.000	0.000
33	H	34	VAL	0	0.004	-0.002	10.279	-0.042	-0.042	0.000	0.000	0.000	0.000
34	H	35	GLN	0	0.027	0.028	12.461	0.058	0.058	0.000	0.000	0.000	0.000
35	H	36	TRP	0	0.000	-0.015	13.898	-0.024	-0.024	0.000	0.000	0.000	0.000
36	H	37	VAL	0	0.017	0.003	15.777	0.001	0.001	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.805	0.912	18.229	0.069	0.069	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.000	0.007	19.813	-0.019	-0.019	0.000	0.000	0.000	0.000
39	H	40	ALA	0	0.057	0.038	22.045	0.010	0.010	0.000	0.000	0.000	0.000
40	H	41	ARG	1	0.965	0.964	24.960	0.048	0.048	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.018	0.011	25.437	0.008	0.008	0.000	0.000	0.000	0.000
42	H	43	GLN	0	-0.048	-0.013	25.961	0.001	0.001	0.000	0.000	0.000	0.000
43	H	44	ARG	1	0.933	0.965	23.785	0.100	0.100	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.006	0.012	17.320	0.011	0.011	0.000	0.000	0.000	0.000
45	H	46	GLU	-1	-0.800	-0.886	21.294	-0.067	-0.067	0.000	0.000	0.000	0.000
46	H	47	TRP	0	0.043	0.018	17.708	0.006	0.006	0.000	0.000	0.000	0.000
47	H	48	VAL	0	-0.036	-0.017	20.162	0.012	0.012	0.000	0.000	0.000	0.000
48	H	49	GLY	0	0.040	0.013	19.889	0.015	0.015	0.000	0.000	0.000	0.000
49	H	50	TRP	0	-0.084	-0.037	15.426	-0.021	-0.021	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.005	0.008	15.249	0.017	0.017	0.000	0.000	0.000	0.000
51	H	52	VAL	0	0.049	0.036	15.064	-0.005	-0.005	0.000	0.000	0.000	0.000
52	H	53	VAL	0	-0.025	0.000	11.316	0.014	0.014	0.000	0.000	0.000	0.000
53	H	54	GLY	0	0.037	0.015	14.510	0.023	0.023	0.000	0.000	0.000	0.000
54	H	55	SER	0	-0.034	-0.052	16.319	0.008	0.008	0.000	0.000	0.000	0.000
55	H	56	GLY	0	-0.020	-0.013	18.427	0.007	0.007	0.000	0.000	0.000	0.000
56	H	57	ASN	0	0.003	0.001	19.964	-0.013	-0.013	0.000	0.000	0.000	0.000
57	H	58	THR	0	-0.010	-0.009	19.783	-0.004	-0.004	0.000	0.000	0.000	0.000
58	H	59	ASN	0	-0.004	0.008	21.265	-0.003	-0.003	0.000	0.000	0.000	0.000
59	H	60	TYR	0	0.046	0.009	21.873	-0.003	-0.003	0.000	0.000	0.000	0.000
60	H	61	ALA	0	0.017	0.013	24.199	-0.002	-0.002	0.000	0.000	0.000	0.000
61	H	62	GLN	0	0.056	0.002	25.763	0.004	0.004	0.000	0.000	0.000	0.000
62	H	63	LYS	1	0.838	0.932	27.849	0.063	0.063	0.000	0.000	0.000	0.000
63	H	64	PHE	0	-0.036	-0.036	24.819	0.002	0.002	0.000	0.000	0.000	0.000
64	H	65	HIS	0	-0.001	0.007	27.629	0.007	0.007	0.000	0.000	0.000	0.000
65	H	66	GLU	-1	-0.865	-0.929	28.635	-0.011	-0.011	0.000	0.000	0.000	0.000
66	H	67	ARG	1	0.756	0.851	29.456	0.015	0.015	0.000	0.000	0.000	0.000
67	H	68	VAL	0	-0.019	-0.002	23.491	0.004	0.004	0.000	0.000	0.000	0.000
68	H	69	THR	0	-0.014	-0.010	24.100	0.002	0.002	0.000	0.000	0.000	0.000
69	H	70	ILE	0	-0.020	0.000	17.836	0.006	0.006	0.000	0.000	0.000	0.000
70	H	71	THR	0	0.019	0.000	19.490	0.005	0.005	0.000	0.000	0.000	0.000
71	H	72	ARG	1	0.853	0.917	15.342	-0.142	-0.142	0.000	0.000	0.000	0.000
72	H	73	ASP	-1	-0.772	-0.861	16.542	0.299	0.299	0.000	0.000	0.000	0.000
73	H	74	MET	0	-0.032	-0.021	14.975	0.032	0.032	0.000	0.000	0.000	0.000
74	H	75	SER	0	-0.049	-0.035	14.608	0.068	0.068	0.000	0.000	0.000	0.000
75	H	76	THR	0	-0.008	-0.014	14.573	0.035	0.035	0.000	0.000	0.000	0.000
76	H	77	SER	0	-0.033	-0.011	9.850	0.108	0.108	0.000	0.000	0.000	0.000
77	H	78	THR	0	-0.038	-0.018	10.732	0.067	0.067	0.000	0.000	0.000	0.000
78	H	79	ALA	0	0.007	0.010	13.017	-0.048	-0.048	0.000	0.000	0.000	0.000
79	H	80	TYR	0	-0.009	-0.027	14.545	0.000	0.000	0.000	0.000	0.000	0.000
80	H	81	MET	0	0.000	0.012	17.915	-0.023	-0.023	0.000	0.000	0.000	0.000
81	H	82	GLU	-1	-0.814	-0.878	20.206	0.081	0.081	0.000	0.000	0.000	0.000
82	H	83	LEU	0	-0.018	0.007	23.902	-0.010	-0.010	0.000	0.000	0.000	0.000
83	H	84	SER	0	0.064	0.012	26.114	0.005	0.005	0.000	0.000	0.000	0.000
84	H	85	SER	0	-0.015	-0.011	29.824	-0.008	-0.008	0.000	0.000	0.000	0.000
85	H	86	LEU	0	-0.050	-0.008	27.342	-0.007	-0.007	0.000	0.000	0.000	0.000
86	H	87	ARG	1	0.896	0.900	31.300	0.021	0.021	0.000	0.000	0.000	0.000
87	H	88	SER	0	0.015	0.007	31.492	-0.002	-0.002	0.000	0.000	0.000	0.000
88	H	89	GLU	-1	-0.793	-0.865	31.060	-0.029	-0.029	0.000	0.000	0.000	0.000
89	H	90	ASP	-1	-0.754	-0.840	27.536	-0.024	-0.024	0.000	0.000	0.000	0.000
90	H	91	THR	0	-0.037	-0.016	26.423	0.000	0.000	0.000	0.000	0.000	0.000
91	H	92	ALA	0	-0.044	-0.019	23.341	-0.009	-0.009	0.000	0.000	0.000	0.000
92	H	93	VAL	0	0.004	0.004	18.204	0.017	0.017	0.000	0.000	0.000	0.000
93	H	94	TYR	0	-0.014	-0.022	18.815	-0.018	-0.018	0.000	0.000	0.000	0.000
94	H	95	TYR	0	0.017	0.021	13.697	0.007	0.007	0.000	0.000	0.000	0.000
95	H	97	ALA	0	0.040	0.009	9.256	-0.073	-0.073	0.000	0.000	0.000	0.000
96	H	98	SER	0	0.011	-0.007	6.026	0.130	0.130	0.000	0.000	0.000	0.000
97	H	99	PRO	0	-0.001	0.027	7.217	-0.162	-0.162	0.000	0.000	0.000	0.000
98	H	100	TYR	0	0.002	-0.003	2.294	-1.029	-0.712	2.268	-0.631	-1.954	-0.001
99	H	106	CYS	0	-0.028	-0.020	4.904	-0.012	0.028	-0.002	-0.002	-0.035	0.000
100	H	102	SER	0	0.007	0.001	6.479	0.144	0.144	0.000	0.000	0.000	0.000
101	H	103	GLY	0	0.030	0.019	8.709	-0.052	-0.052	0.000	0.000	0.000	0.000
102	H	104	GLY	0	0.023	0.011	12.168	0.016	0.016	0.000	0.000	0.000	0.000
103	H	105	SER	0	-0.027	0.014	10.743	-0.008	-0.008	0.000	0.000	0.000	0.000
104	H	107	SER	0	0.018	-0.008	7.619	0.026	0.026	0.000	0.000	0.000	0.000
105	H	108	ASP	-1	-0.792	-0.882	9.451	-0.249	-0.249	0.000	0.000	0.000	0.000
106	H	109	GLY	0	0.043	0.001	10.826	0.043	0.043	0.000	0.000	0.000	0.000
107	H	110	PHE	0	-0.026	-0.002	9.428	-0.031	-0.031	0.000	0.000	0.000	0.000
108	H	111	ASP	-1	-0.779	-0.882	5.771	-0.971	-0.971	0.000	0.000	0.000	0.000
109	H	112	ILE	0	-0.063	-0.012	2.414	-0.526	-0.809	2.247	-0.259	-1.705	-0.001
110	H	113	TRP	0	-0.018	-0.025	5.244	0.425	0.475	-0.001	-0.001	-0.048	0.000
111	H	114	GLY	0	0.007	0.011	7.826	-0.105	-0.105	0.000	0.000	0.000	0.000
112	H	115	GLN	0	-0.036	-0.043	10.182	-0.034	-0.034	0.000	0.000	0.000	0.000
113	H	116	GLY	0	0.037	0.023	12.697	-0.014	-0.014	0.000	0.000	0.000	0.000
114	H	117	THR	0	-0.044	-0.018	15.726	0.029	0.029	0.000	0.000	0.000	0.000
115	H	118	MET	0	-0.045	-0.013	18.765	-0.010	-0.010	0.000	0.000	0.000	0.000
116	H	119	VAL	0	0.019	0.016	22.164	0.019	0.019	0.000	0.000	0.000	0.000
117	H	120	THR	0	-0.008	-0.018	24.582	-0.013	-0.013	0.000	0.000	0.000	0.000
118	H	121	VAL	0	-0.007	0.012	28.274	0.009	0.009	0.000	0.000	0.000	0.000
119	H	122	SER	0	-0.016	-0.010	31.132	-0.004	-0.004	0.000	0.000	0.000	0.000
120	H	123	SER	0	0.039	0.014	34.328	0.006	0.006	0.000	0.000	0.000	0.000
121	L	2	ILE	0	0.041	0.029	26.793	0.004	0.004	0.000	0.000	0.000	0.000
122	L	3	VAL	0	-0.038	-0.027	28.254	-0.004	-0.004	0.000	0.000	0.000	0.000
123	L	4	LEU	0	0.010	0.015	23.735	0.000	0.000	0.000	0.000	0.000	0.000
124	L	5	THR	0	-0.018	-0.020	27.844	0.003	0.003	0.000	0.000	0.000	0.000
125	L	6	GLN	0	-0.035	-0.020	24.872	-0.011	-0.011	0.000	0.000	0.000	0.000
126	L	7	THR	0	-0.047	-0.009	28.080	0.010	0.010	0.000	0.000	0.000	0.000
127	L	8	PRO	0	0.061	0.024	29.409	-0.007	-0.007	0.000	0.000	0.000	0.000
128	L	9	GLY	0	0.039	0.020	29.626	-0.008	-0.008	0.000	0.000	0.000	0.000
129	L	10	THR	0	-0.045	-0.032	29.392	-0.011	-0.011	0.000	0.000	0.000	0.000
130	L	11	LEU	0	0.008	0.001	28.751	0.006	0.006	0.000	0.000	0.000	0.000
131	L	12	SER	0	-0.026	-0.043	30.125	-0.008	-0.008	0.000	0.000	0.000	0.000
132	L	13	LEU	0	0.009	0.004	30.481	0.005	0.005	0.000	0.000	0.000	0.000
133	L	14	SER	0	0.061	0.045	30.708	-0.004	-0.004	0.000	0.000	0.000	0.000
134	L	15	PRO	0	-0.014	-0.026	27.898	-0.005	-0.005	0.000	0.000	0.000	0.000
135	L	16	GLY	0	-0.031	-0.003	28.246	0.011	0.011	0.000	0.000	0.000	0.000
136	L	17	GLU	-1	-0.914	-0.948	29.828	-0.124	-0.124	0.000	0.000	0.000	0.000
137	L	18	ARG	1	0.917	0.967	28.459	0.144	0.144	0.000	0.000	0.000	0.000
138	L	19	ALA	0	-0.001	-0.010	27.232	0.010	0.010	0.000	0.000	0.000	0.000
139	L	20	THR	0	-0.036	-0.020	27.630	-0.007	-0.007	0.000	0.000	0.000	0.000
140	L	21	LEU	0	-0.016	0.010	23.473	0.011	0.011	0.000	0.000	0.000	0.000
141	L	22	SER	0	0.009	0.003	26.955	-0.007	-0.007	0.000	0.000	0.000	0.000
142	L	89	CYS	0	-0.004	0.021	19.312	-0.020	-0.020	0.000	0.000	0.000	0.000
143	L	24	ARG	1	0.840	0.897	27.135	0.099	0.099	0.000	0.000	0.000	0.000
144	L	25	ALA	0	0.032	0.012	27.989	0.002	0.002	0.000	0.000	0.000	0.000
145	L	26	SER	0	-0.049	-0.046	29.659	0.007	0.007	0.000	0.000	0.000	0.000
146	L	27	GLN	0	-0.030	-0.017	30.665	0.011	0.011	0.000	0.000	0.000	0.000
147	L	28	SER	0	-0.019	-0.004	30.943	-0.007	-0.007	0.000	0.000	0.000	0.000
148	L	29	VAL	0	-0.012	-0.007	26.129	0.005	0.005	0.000	0.000	0.000	0.000
149	L	30	SER	0	0.044	0.028	24.199	-0.007	-0.007	0.000	0.000	0.000	0.000
150	L	31	SER	0	0.051	0.019	23.567	-0.009	-0.009	0.000	0.000	0.000	0.000
151	L	32	SER	0	-0.032	-0.022	20.283	-0.018	-0.018	0.000	0.000	0.000	0.000
152	L	33	TYR	0	0.015	-0.002	18.404	-0.014	-0.014	0.000	0.000	0.000	0.000
153	L	34	LEU	0	0.000	0.014	20.236	0.007	0.007	0.000	0.000	0.000	0.000
154	L	35	ALA	0	-0.005	0.001	15.817	-0.019	-0.019	0.000	0.000	0.000	0.000
155	L	36	TRP	0	-0.020	-0.011	17.229	0.031	0.031	0.000	0.000	0.000	0.000
156	L	37	TYR	0	0.007	-0.001	12.075	-0.058	-0.058	0.000	0.000	0.000	0.000
157	L	38	GLN	0	-0.017	-0.006	15.189	0.012	0.012	0.000	0.000	0.000	0.000
158	L	39	GLN	0	-0.002	-0.011	15.292	-0.037	-0.037	0.000	0.000	0.000	0.000
159	L	40	LYS	1	0.889	0.942	16.499	0.333	0.333	0.000	0.000	0.000	0.000
160	L	41	PRO	0	0.003	-0.018	18.282	-0.003	-0.003	0.000	0.000	0.000	0.000
161	L	42	GLY	0	-0.002	0.004	19.926	0.001	0.001	0.000	0.000	0.000	0.000
162	L	43	GLN	0	-0.022	0.000	14.393	-0.035	-0.035	0.000	0.000	0.000	0.000
163	L	44	ALA	0	0.054	0.031	11.743	0.028	0.028	0.000	0.000	0.000	0.000
164	L	45	PRO	0	-0.062	-0.027	13.287	-0.037	-0.037	0.000	0.000	0.000	0.000
165	L	46	ARG	1	0.989	1.001	10.579	0.557	0.557	0.000	0.000	0.000	0.000
166	L	47	LEU	0	-0.017	-0.003	10.357	0.119	0.119	0.000	0.000	0.000	0.000
167	L	48	LEU	0	-0.032	-0.022	12.044	-0.059	-0.059	0.000	0.000	0.000	0.000
168	L	49	ILE	0	-0.011	-0.005	14.764	-0.006	-0.006	0.000	0.000	0.000	0.000
169	L	50	TYR	0	0.028	0.016	12.703	0.000	0.000	0.000	0.000	0.000	0.000
170	L	51	GLY	0	0.062	0.034	15.944	0.012	0.012	0.000	0.000	0.000	0.000
171	L	52	ALA	0	-0.050	-0.022	18.764	0.017	0.017	0.000	0.000	0.000	0.000
172	L	53	SER	0	-0.031	-0.018	20.160	-0.001	-0.001	0.000	0.000	0.000	0.000
173	L	54	SER	0	-0.013	0.008	15.372	0.006	0.006	0.000	0.000	0.000	0.000
174	L	55	ARG	1	0.893	0.940	15.108	0.328	0.328	0.000	0.000	0.000	0.000
175	L	56	ALA	0	0.042	0.027	10.440	-0.012	-0.012	0.000	0.000	0.000	0.000
176	L	57	THR	0	0.003	-0.010	7.279	-0.014	-0.014	0.000	0.000	0.000	0.000
177	L	58	GLY	0	0.002	-0.004	8.985	-0.136	-0.136	0.000	0.000	0.000	0.000
178	L	59	ILE	0	-0.080	-0.019	10.620	0.073	0.073	0.000	0.000	0.000	0.000
179	L	60	PRO	0	0.009	0.010	13.953	0.025	0.025	0.000	0.000	0.000	0.000
180	L	61	ASP	-1	-0.877	-0.958	17.134	-0.271	-0.271	0.000	0.000	0.000	0.000
181	L	62	ARG	1	0.737	0.830	18.361	0.336	0.336	0.000	0.000	0.000	0.000
182	L	63	PHE	0	0.026	0.017	18.145	0.017	0.017	0.000	0.000	0.000	0.000
183	L	64	SER	0	0.003	-0.004	20.489	-0.015	-0.015	0.000	0.000	0.000	0.000
184	L	65	GLY	0	0.048	0.035	21.335	0.006	0.006	0.000	0.000	0.000	0.000
185	L	66	SER	0	-0.075	-0.049	22.040	0.021	0.021	0.000	0.000	0.000	0.000
186	L	67	GLY	0	0.045	0.003	24.000	-0.010	-0.010	0.000	0.000	0.000	0.000
187	L	68	SER	0	-0.064	-0.028	26.352	0.013	0.013	0.000	0.000	0.000	0.000
188	L	69	GLY	0	0.068	0.023	28.472	-0.004	-0.004	0.000	0.000	0.000	0.000
189	L	70	THR	0	-0.011	-0.032	29.974	0.005	0.005	0.000	0.000	0.000	0.000
190	L	71	ASP	-1	-0.806	-0.839	29.884	-0.111	-0.111	0.000	0.000	0.000	0.000
191	L	72	PHE	0	0.062	0.050	24.742	-0.005	-0.005	0.000	0.000	0.000	0.000
192	L	73	THR	0	-0.022	-0.027	26.088	0.002	0.002	0.000	0.000	0.000	0.000
193	L	74	LEU	0	-0.004	0.030	20.176	-0.014	-0.014	0.000	0.000	0.000	0.000
194	L	75	THR	0	-0.002	-0.014	23.724	0.024	0.024	0.000	0.000	0.000	0.000
195	L	76	ILE	0	0.002	-0.006	22.888	-0.023	-0.023	0.000	0.000	0.000	0.000
196	L	77	SER	0	-0.009	-0.014	24.410	0.021	0.021	0.000	0.000	0.000	0.000
197	L	78	ARG	1	0.840	0.902	24.630	0.204	0.204	0.000	0.000	0.000	0.000
198	L	79	LEU	0	-0.016	0.016	24.247	-0.022	-0.022	0.000	0.000	0.000	0.000
199	L	80	GLU	-1	-0.760	-0.875	22.096	-0.182	-0.182	0.000	0.000	0.000	0.000
200	L	81	PRO	0	0.018	-0.009	23.595	-0.007	-0.007	0.000	0.000	0.000	0.000
201	L	82	GLU	-1	-0.878	-0.920	17.066	-0.372	-0.372	0.000	0.000	0.000	0.000
202	L	83	ASP	-1	-0.745	-0.828	19.431	-0.336	-0.336	0.000	0.000	0.000	0.000
203	L	84	PHE	0	0.020	0.045	21.146	0.003	0.003	0.000	0.000	0.000	0.000
204	L	85	ALA	0	-0.047	-0.038	19.776	-0.012	-0.012	0.000	0.000	0.000	0.000
205	L	86	VAL	0	-0.003	0.004	21.128	0.020	0.020	0.000	0.000	0.000	0.000
206	L	87	TYR	0	-0.005	-0.025	19.325	-0.043	-0.043	0.000	0.000	0.000	0.000
207	L	88	TYR	0	-0.009	-0.003	18.867	0.038	0.038	0.000	0.000	0.000	0.000
208	L	90	GLN	0	0.034	-0.008	16.279	-0.021	-0.021	0.000	0.000	0.000	0.000
209	L	91	GLN	0	0.046	0.022	19.949	-0.011	-0.011	0.000	0.000	0.000	0.000
210	L	92	TYR	0	-0.016	-0.035	14.066	-0.003	-0.003	0.000	0.000	0.000	0.000
211	L	93	VAL	0	-0.025	-0.014	19.841	0.009	0.009	0.000	0.000	0.000	0.000
212	L	94	GLY	0	0.037	0.037	23.128	0.008	0.008	0.000	0.000	0.000	0.000
213	L	95	LEU	0	0.042	0.024	21.550	-0.010	-0.010	0.000	0.000	0.000	0.000
214	L	96	THR	0	-0.001	-0.001	22.363	0.000	0.000	0.000	0.000	0.000	0.000
215	L	97	GLY	0	0.015	0.013	24.377	-0.004	-0.004	0.000	0.000	0.000	0.000
216	L	98	TRP	0	-0.055	-0.014	16.137	-0.016	-0.016	0.000	0.000	0.000	0.000
217	L	99	THR	0	-0.055	-0.035	22.514	0.003	0.003	0.000	0.000	0.000	0.000
218	L	100	PHE	0	0.011	0.002	16.673	-0.012	-0.012	0.000	0.000	0.000	0.000
219	L	101	GLY	0	0.024	0.022	22.447	0.017	0.017	0.000	0.000	0.000	0.000
220	L	102	GLN	0	-0.010	-0.027	24.266	-0.012	-0.012	0.000	0.000	0.000	0.000
221	L	103	GLY	0	0.033	0.012	23.762	-0.001	-0.001	0.000	0.000	0.000	0.000
222	L	104	THR	0	-0.026	-0.019	24.418	0.012	0.012	0.000	0.000	0.000	0.000
223	L	105	LYS	1	0.838	0.909	24.689	0.106	0.106	0.000	0.000	0.000	0.000
224	L	106	VAL	0	0.008	0.006	24.949	0.010	0.010	0.000	0.000	0.000	0.000
225	L	107	GLU	-1	-0.835	-0.875	26.092	-0.120	-0.120	0.000	0.000	0.000	0.000
226	B	334	ASN	0	-0.021	-0.030	58.648	0.000	0.000	0.000	0.000	0.000	0.000
227	B	335	LEU	0	0.044	0.027	56.357	0.001	0.001	0.000	0.000	0.000	0.000
228	B	361	CYS	0	-0.032	0.012	51.644	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	337	PRO	0	0.047	0.039	50.729	0.001	0.001	0.000	0.000	0.000	0.000
230	B	338	PHE	0	0.033	-0.009	47.275	0.001	0.001	0.000	0.000	0.000	0.000
231	B	339	GLY	0	0.021	0.012	48.599	0.002	0.002	0.000	0.000	0.000	0.000
232	B	340	GLU	-1	-0.872	-0.940	49.365	0.023	0.023	0.000	0.000	0.000	0.000
233	B	341	VAL	0	-0.069	-0.024	43.672	0.000	0.000	0.000	0.000	0.000	0.000
234	B	342	PHE	0	0.012	-0.018	43.328	0.001	0.001	0.000	0.000	0.000	0.000
235	B	343	ASN	0	-0.020	-0.002	45.752	0.003	0.003	0.000	0.000	0.000	0.000
236	B	344	ALA	0	0.005	0.027	44.500	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	345	THR	0	0.031	-0.002	45.034	0.002	0.002	0.000	0.000	0.000	0.000
238	B	346	ARG	1	0.948	0.976	39.575	-0.023	-0.023	0.000	0.000	0.000	0.000
239	B	347	PHE	0	0.052	0.026	38.399	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	348	ALA	0	-0.041	-0.015	36.548	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	349	SER	0	0.048	0.019	31.921	0.005	0.005	0.000	0.000	0.000	0.000
242	B	350	VAL	0	-0.005	0.008	28.693	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	351	TYR	0	-0.003	0.004	28.410	0.001	0.001	0.000	0.000	0.000	0.000
244	B	352	ALA	0	-0.032	-0.013	29.839	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	353	TRP	0	-0.029	0.013	31.694	-0.003	-0.003	0.000	0.000	0.000	0.000
246	B	354	ASN	0	-0.006	-0.005	35.289	-0.006	-0.006	0.000	0.000	0.000	0.000
247	B	355	ARG	1	0.885	0.958	37.853	-0.030	-0.030	0.000	0.000	0.000	0.000
248	B	356	LYS	1	0.873	0.940	40.642	-0.027	-0.027	0.000	0.000	0.000	0.000
249	B	357	ARG	1	0.895	0.941	44.337	-0.017	-0.017	0.000	0.000	0.000	0.000
250	B	358	ILE	0	-0.008	-0.002	46.384	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	359	SER	0	-0.010	-0.016	49.112	0.000	0.000	0.000	0.000	0.000	0.000
252	B	360	ASN	0	-0.005	-0.013	52.016	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	362	VAL	0	0.038	0.024	55.224	0.001	0.001	0.000	0.000	0.000	0.000
254	B	363	ALA	0	0.015	-0.010	51.115	0.000	0.000	0.000	0.000	0.000	0.000
255	B	364	ASP	-1	-0.821	-0.923	53.199	0.034	0.034	0.000	0.000	0.000	0.000
256	B	365	TYR	0	0.028	-0.003	47.825	0.001	0.001	0.000	0.000	0.000	0.000
257	B	366	SER	0	-0.010	0.006	50.332	0.003	0.003	0.000	0.000	0.000	0.000
258	B	367	VAL	0	0.000	0.006	52.386	0.001	0.001	0.000	0.000	0.000	0.000
259	B	368	LEU	0	-0.027	-0.007	46.632	0.001	0.001	0.000	0.000	0.000	0.000
260	B	369	TYR	0	-0.003	-0.016	45.861	0.003	0.003	0.000	0.000	0.000	0.000
261	B	370	ASN	0	-0.046	-0.034	48.321	0.003	0.003	0.000	0.000	0.000	0.000
262	B	371	SER	0	-0.013	0.009	48.401	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	372	ALA	0	-0.037	-0.020	47.536	0.000	0.000	0.000	0.000	0.000	0.000
264	B	373	SER	0	0.010	0.014	46.603	0.002	0.002	0.000	0.000	0.000	0.000
265	B	374	PHE	0	-0.036	-0.012	42.368	0.001	0.001	0.000	0.000	0.000	0.000
266	B	375	SER	0	0.044	0.015	37.936	0.000	0.000	0.000	0.000	0.000	0.000
267	B	376	THR	0	-0.111	-0.068	36.004	0.009	0.009	0.000	0.000	0.000	0.000
268	B	377	PHE	0	0.068	0.035	39.014	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	378	LYS	1	0.936	0.979	34.111	-0.101	-0.101	0.000	0.000	0.000	0.000
270	B	432	CYS	0	-0.105	-0.030	39.331	0.001	0.001	0.000	0.000	0.000	0.000
271	B	380	TYR	0	0.044	0.011	34.646	0.006	0.006	0.000	0.000	0.000	0.000
272	B	381	GLY	0	0.074	0.035	39.722	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	382	VAL	0	-0.008	0.001	42.153	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	383	SER	0	0.018	0.005	44.259	0.003	0.003	0.000	0.000	0.000	0.000
275	B	384	PRO	0	0.063	0.013	44.749	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	385	THR	0	-0.020	-0.008	46.908	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	386	LYS	1	0.859	0.921	49.800	-0.044	-0.044	0.000	0.000	0.000	0.000
278	B	387	LEU	0	0.005	0.012	46.185	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	388	ASN	0	-0.019	-0.025	50.086	0.000	0.000	0.000	0.000	0.000	0.000
280	B	389	ASP	-1	-0.868	-0.935	53.619	0.034	0.034	0.000	0.000	0.000	0.000
281	B	390	LEU	0	-0.046	-0.009	48.418	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	525	CYS	0	0.030	0.030	51.806	0.001	0.001	0.000	0.000	0.000	0.000
283	B	392	PHE	0	0.034	0.004	47.478	0.001	0.001	0.000	0.000	0.000	0.000
284	B	393	THR	0	-0.020	-0.008	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	394	ASN	0	-0.017	-0.011	46.384	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	395	VAL	0	0.041	0.042	45.436	0.002	0.002	0.000	0.000	0.000	0.000
287	B	396	TYR	0	-0.037	-0.026	41.748	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	397	ALA	0	0.031	0.015	42.105	0.003	0.003	0.000	0.000	0.000	0.000
289	B	398	ASP	-1	-0.756	-0.858	36.907	0.037	0.037	0.000	0.000	0.000	0.000
290	B	399	SER	0	-0.024	-0.013	38.265	0.004	0.004	0.000	0.000	0.000	0.000
291	B	400	PHE	0	-0.029	-0.031	32.659	-0.004	-0.004	0.000	0.000	0.000	0.000
292	B	401	VAL	0	0.007	0.016	33.990	0.002	0.002	0.000	0.000	0.000	0.000
293	B	402	ILE	0	0.003	0.012	29.768	0.000	0.000	0.000	0.000	0.000	0.000
294	B	403	ARG	1	0.808	0.890	23.604	-0.151	-0.151	0.000	0.000	0.000	0.000
295	B	404	GLY	0	0.041	0.017	30.003	0.004	0.004	0.000	0.000	0.000	0.000
296	B	405	ASP	-1	-0.871	-0.932	25.732	0.160	0.160	0.000	0.000	0.000	0.000
297	B	406	GLU	-1	-0.869	-0.919	24.423	0.139	0.139	0.000	0.000	0.000	0.000
298	B	407	VAL	0	0.030	0.015	27.555	-0.004	-0.004	0.000	0.000	0.000	0.000
299	B	408	ARG	1	0.840	0.914	25.414	-0.176	-0.176	0.000	0.000	0.000	0.000
300	B	409	GLN	0	0.021	0.004	23.833	0.001	0.001	0.000	0.000	0.000	0.000
301	B	410	ILE	0	-0.028	0.003	27.765	-0.005	-0.005	0.000	0.000	0.000	0.000
302	B	411	ALA	0	0.018	-0.006	30.395	-0.004	-0.004	0.000	0.000	0.000	0.000
303	B	412	PRO	0	0.039	0.035	30.194	0.003	0.003	0.000	0.000	0.000	0.000
304	B	413	GLY	0	0.050	0.026	28.136	0.008	0.008	0.000	0.000	0.000	0.000
305	B	414	GLN	0	-0.075	-0.007	25.789	0.029	0.029	0.000	0.000	0.000	0.000
306	B	415	THR	0	0.021	-0.003	20.750	-0.009	-0.009	0.000	0.000	0.000	0.000
307	B	416	GLY	0	-0.008	-0.008	20.447	0.015	0.015	0.000	0.000	0.000	0.000
308	B	417	LYS	1	0.920	0.955	17.456	-0.163	-0.163	0.000	0.000	0.000	0.000
309	B	418	ILE	0	-0.003	0.006	21.699	-0.017	-0.017	0.000	0.000	0.000	0.000
310	B	419	ALA	0	0.065	0.037	24.677	-0.012	-0.012	0.000	0.000	0.000	0.000
311	B	420	ASP	-1	-0.771	-0.861	21.607	0.120	0.120	0.000	0.000	0.000	0.000
312	B	421	TYR	0	-0.029	-0.017	17.859	-0.006	-0.006	0.000	0.000	0.000	0.000
313	B	422	ASN	0	-0.035	-0.015	23.965	-0.017	-0.017	0.000	0.000	0.000	0.000
314	B	423	TYR	0	0.020	-0.033	27.428	-0.006	-0.006	0.000	0.000	0.000	0.000
315	B	424	LYS	1	0.852	0.939	24.564	-0.091	-0.091	0.000	0.000	0.000	0.000
316	B	425	LEU	0	0.000	0.007	29.366	-0.008	-0.008	0.000	0.000	0.000	0.000
317	B	426	PRO	0	-0.018	-0.003	30.797	0.005	0.005	0.000	0.000	0.000	0.000
318	B	427	ASP	-1	-0.880	-0.966	29.508	0.088	0.088	0.000	0.000	0.000	0.000
319	B	428	ASP	-1	-0.917	-0.955	32.476	0.053	0.053	0.000	0.000	0.000	0.000
320	B	429	PHE	0	-0.056	-0.027	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	430	THR	0	0.012	0.009	37.021	0.003	0.003	0.000	0.000	0.000	0.000
322	B	431	GLY	0	0.041	0.023	40.683	-0.003	-0.003	0.000	0.000	0.000	0.000
323	B	433	VAL	0	0.007	0.012	35.090	-0.003	-0.003	0.000	0.000	0.000	0.000
324	B	434	ILE	0	-0.013	0.003	38.444	0.003	0.003	0.000	0.000	0.000	0.000
325	B	435	ALA	0	-0.005	-0.007	36.780	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	436	TRP	0	0.052	0.018	38.741	0.002	0.002	0.000	0.000	0.000	0.000
327	B	437	ASN	0	-0.032	-0.016	37.458	-0.004	-0.004	0.000	0.000	0.000	0.000
328	B	438	SER	0	0.045	0.016	38.448	-0.005	-0.005	0.000	0.000	0.000	0.000
329	B	439	ASN	0	0.013	0.020	37.462	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	440	ASN	0	-0.025	-0.023	39.088	-0.004	-0.004	0.000	0.000	0.000	0.000
331	B	441	LEU	0	0.041	0.043	41.838	-0.003	-0.003	0.000	0.000	0.000	0.000
332	B	442	ASP	-1	-0.753	-0.834	37.720	0.044	0.044	0.000	0.000	0.000	0.000
333	B	443	SER	0	-0.004	-0.011	36.849	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	444	LYS	1	0.807	0.896	37.522	-0.044	-0.044	0.000	0.000	0.000	0.000
335	B	445	VAL	0	0.045	0.013	37.839	0.004	0.004	0.000	0.000	0.000	0.000
336	B	446	GLY	0	0.033	0.026	36.425	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	447	GLY	0	-0.007	0.004	33.885	0.001	0.001	0.000	0.000	0.000	0.000
338	B	448	ASN	0	-0.073	-0.047	34.885	-0.007	-0.007	0.000	0.000	0.000	0.000
339	B	449	TYR	0	0.029	0.004	29.917	0.005	0.005	0.000	0.000	0.000	0.000
340	B	450	ASN	0	-0.025	-0.012	32.539	-0.005	-0.005	0.000	0.000	0.000	0.000
341	B	451	TYR	0	-0.075	-0.046	32.713	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	452	LEU	0	0.023	0.004	28.317	0.004	0.004	0.000	0.000	0.000	0.000
343	B	453	TYR	0	0.008	-0.013	22.381	0.005	0.005	0.000	0.000	0.000	0.000
344	B	454	ARG	1	0.815	0.881	23.004	-0.019	-0.019	0.000	0.000	0.000	0.000
345	B	455	LEU	0	-0.098	-0.037	19.355	0.017	0.017	0.000	0.000	0.000	0.000
346	B	456	PHE	0	-0.014	-0.004	15.346	0.015	0.015	0.000	0.000	0.000	0.000
347	B	457	ARG	1	0.782	0.855	19.154	-0.021	-0.021	0.000	0.000	0.000	0.000
348	B	458	LYS	1	0.884	0.946	17.989	0.087	0.087	0.000	0.000	0.000	0.000
349	B	459	SER	0	0.004	0.005	19.546	-0.007	-0.007	0.000	0.000	0.000	0.000
350	B	460	ASN	0	-0.012	-0.022	20.059	-0.006	-0.006	0.000	0.000	0.000	0.000
351	B	461	LEU	0	-0.088	-0.020	22.750	-0.011	-0.011	0.000	0.000	0.000	0.000
352	B	462	LYS	1	0.963	0.975	26.495	0.001	0.001	0.000	0.000	0.000	0.000
353	B	463	PRO	0	0.039	0.001	29.269	0.001	0.001	0.000	0.000	0.000	0.000
354	B	464	PHE	0	-0.014	-0.006	31.769	-0.006	-0.006	0.000	0.000	0.000	0.000
355	B	465	GLU	-1	-0.830	-0.891	29.081	0.011	0.011	0.000	0.000	0.000	0.000
356	B	466	ARG	1	0.849	0.900	31.079	-0.018	-0.018	0.000	0.000	0.000	0.000
357	B	467	ASP	-1	-0.754	-0.829	27.287	-0.002	-0.002	0.000	0.000	0.000	0.000
358	B	468	ILE	0	-0.007	0.001	29.461	0.004	0.004	0.000	0.000	0.000	0.000
359	B	469	SER	0	-0.024	-0.026	27.956	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	470	THR	0	-0.010	-0.017	28.180	0.003	0.003	0.000	0.000	0.000	0.000
361	B	471	GLU	-1	-0.931	-0.955	25.573	-0.050	-0.050	0.000	0.000	0.000	0.000
362	B	472	ILE	0	-0.014	-0.005	22.268	0.005	0.005	0.000	0.000	0.000	0.000
363	B	473	TYR	0	-0.019	-0.026	15.872	-0.004	-0.004	0.000	0.000	0.000	0.000
364	B	474	GLN	0	0.084	0.039	19.013	0.003	0.003	0.000	0.000	0.000	0.000
365	B	475	ALA	0	-0.016	-0.017	13.750	0.005	0.005	0.000	0.000	0.000	0.000
366	B	476	GLY	0	0.012	0.022	13.639	-0.024	-0.024	0.000	0.000	0.000	0.000
367	B	477	SER	0	-0.053	-0.061	14.620	0.025	0.025	0.000	0.000	0.000	0.000
368	B	478	THR	0	-0.048	-0.018	16.834	0.011	0.011	0.000	0.000	0.000	0.000
369	B	479	PRO	0	-0.026	-0.023	19.420	0.010	0.010	0.000	0.000	0.000	0.000
370	B	488	CYS	0	0.010	0.036	16.152	-0.003	-0.003	0.000	0.000	0.000	0.000
371	B	481	ASN	0	-0.065	-0.034	23.475	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	482	GLY	0	0.037	0.025	26.821	0.004	0.004	0.000	0.000	0.000	0.000
373	B	483	VAL	0	-0.040	-0.016	25.499	0.007	0.007	0.000	0.000	0.000	0.000
374	B	484	GLU	-1	-0.842	-0.929	23.134	-0.034	-0.034	0.000	0.000	0.000	0.000
375	B	485	GLY	0	-0.001	-0.026	21.153	-0.002	-0.002	0.000	0.000	0.000	0.000
376	B	486	PHE	0	-0.008	0.008	11.795	0.018	0.018	0.000	0.000	0.000	0.000
377	B	487	ASN	0	-0.072	-0.043	12.433	0.019	0.019	0.000	0.000	0.000	0.000
378	B	489	TYR	0	0.054	0.022	13.911	0.007	0.007	0.000	0.000	0.000	0.000
379	B	490	PHE	0	0.061	0.026	20.517	0.001	0.001	0.000	0.000	0.000	0.000
380	B	491	PRO	0	-0.037	-0.010	22.103	0.010	0.010	0.000	0.000	0.000	0.000
381	B	492	LEU	0	-0.008	-0.004	23.126	0.014	0.014	0.000	0.000	0.000	0.000
382	B	493	GLN	0	0.051	0.050	23.155	-0.010	-0.010	0.000	0.000	0.000	0.000
383	B	494	SER	0	-0.007	-0.016	25.324	0.003	0.003	0.000	0.000	0.000	0.000
384	B	495	TYR	0	-0.054	-0.050	26.671	0.002	0.002	0.000	0.000	0.000	0.000
385	B	496	GLY	0	0.047	0.026	28.561	-0.007	-0.007	0.000	0.000	0.000	0.000
386	B	497	PHE	0	-0.033	-0.011	30.311	0.005	0.005	0.000	0.000	0.000	0.000
387	B	498	GLN	0	0.026	-0.001	31.888	-0.011	-0.011	0.000	0.000	0.000	0.000
388	B	499	PRO	0	0.002	-0.001	35.352	0.004	0.004	0.000	0.000	0.000	0.000
389	B	500	THR	0	0.027	0.006	34.929	0.000	0.000	0.000	0.000	0.000	0.000
390	B	501	ASN	0	-0.046	-0.005	31.538	0.005	0.005	0.000	0.000	0.000	0.000
391	B	502	GLY	0	0.074	0.039	32.080	-0.002	-0.002	0.000	0.000	0.000	0.000
392	B	503	VAL	0	0.040	-0.001	32.228	0.001	0.001	0.000	0.000	0.000	0.000
393	B	504	GLY	0	0.049	0.032	29.183	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	505	TYR	0	-0.012	-0.021	24.457	0.000	0.000	0.000	0.000	0.000	0.000
395	B	506	GLN	0	-0.027	0.005	30.225	-0.010	-0.010	0.000	0.000	0.000	0.000
396	B	507	PRO	0	0.002	0.009	33.041	0.005	0.005	0.000	0.000	0.000	0.000
397	B	508	TYR	0	-0.018	-0.011	33.856	-0.002	-0.002	0.000	0.000	0.000	0.000
398	B	509	ARG	1	0.784	0.888	35.394	-0.044	-0.044	0.000	0.000	0.000	0.000
399	B	510	VAL	0	-0.010	-0.015	34.072	0.003	0.003	0.000	0.000	0.000	0.000
400	B	511	VAL	0	0.011	-0.003	37.318	-0.004	-0.004	0.000	0.000	0.000	0.000
401	B	512	VAL	0	-0.013	-0.002	35.433	0.003	0.003	0.000	0.000	0.000	0.000
402	B	513	LEU	0	-0.033	-0.011	38.863	-0.004	-0.004	0.000	0.000	0.000	0.000
403	B	514	SER	0	-0.006	-0.030	39.588	0.004	0.004	0.000	0.000	0.000	0.000
404	B	515	PHE	0	-0.015	-0.016	41.302	-0.003	-0.003	0.000	0.000	0.000	0.000
405	B	516	GLU	-1	-0.837	-0.894	41.577	0.037	0.037	0.000	0.000	0.000	0.000
406	B	517	LEU	0	0.010	-0.003	45.034	-0.002	-0.002	0.000	0.000	0.000	0.000
407	B	518	LEU	0	-0.013	-0.013	44.883	0.000	0.000	0.000	0.000	0.000	0.000
408	B	519	HIS	0	0.025	0.012	48.547	0.001	0.001	0.000	0.000	0.000	0.000
409	B	520	ALA	0	-0.014	-0.015	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	521	PRO	0	-0.012	-0.012	53.668	0.001	0.001	0.000	0.000	0.000	0.000
411	B	522	ALA	0	-0.042	-0.013	53.041	0.000	0.000	0.000	0.000	0.000	0.000
412	B	523	THR	0	0.007	0.011	52.941	0.000	0.000	0.000	0.000	0.000	0.000
413	B	524	VAL	0	-0.007	0.008	50.822	0.000	0.000	0.000	0.000	0.000	0.000
414	B	526	GLY	0	0.061	0.034	54.860	0.000	0.000	0.000	0.000	0.000	0.000
415	B	527	PRO	0	-0.062	-0.018	55.716	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL )