FMO DATABASE

FMODB ID: 2L2YR

Calculation Name: 3V7D-B-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 3V7D

Chain ID: B

ChEMBL ID:

UniProt ID: P07834

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8693502.957177
FMO2-HF: Nuclear repulsion	8512236.329101
FMO2-HF: Total energy	-181266.628076
FMO2-MP2: Total energy	-181800.797442

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:269:ASN)

Summations of interaction energy for fragment #1(B:269:ASN)

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.
-24.668	-22.862	8.055	-4.115	-5.746	0.05

Interaction energy analysis for fragmet #1(B:269:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : -0.004

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	271	LYS	1	0.945	0.989	1.982	-18.951	-17.103	8.048	-4.403	-5.493	0.048
4	B	272	ARG	1	0.968	0.960	3.585	-3.752	-3.794	0.007	0.288	-0.253	0.002
5	B	273	ASP	-1	-0.763	-0.835	6.703	0.839	0.839	0.000	0.000	0.000	0.000
6	B	274	LEU	0	0.018	-0.005	9.720	-0.377	-0.377	0.000	0.000	0.000	0.000
7	B	275	ILE	0	0.011	0.024	12.003	-0.213	-0.213	0.000	0.000	0.000	0.000
8	B	276	THR	0	-0.052	-0.052	13.336	-0.210	-0.210	0.000	0.000	0.000	0.000
9	B	277	SER	0	-0.074	-0.033	11.744	-0.058	-0.058	0.000	0.000	0.000	0.000
10	B	278	LEU	0	-0.033	0.000	14.302	-0.103	-0.103	0.000	0.000	0.000	0.000
11	B	279	PRO	0	0.058	0.026	16.829	-0.056	-0.056	0.000	0.000	0.000	0.000
12	B	280	PHE	0	0.012	0.000	20.538	0.017	0.017	0.000	0.000	0.000	0.000
13	B	281	GLU	-1	-0.851	-0.943	22.253	0.341	0.341	0.000	0.000	0.000	0.000
14	B	282	ILE	0	-0.036	-0.017	19.489	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	283	SER	0	0.024	-0.007	17.685	0.033	0.033	0.000	0.000	0.000	0.000
16	B	284	LEU	0	-0.034	-0.005	19.690	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	285	LYS	1	0.938	0.973	22.725	-0.426	-0.426	0.000	0.000	0.000	0.000
18	B	286	ILE	0	0.013	0.012	16.664	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	287	PHE	0	0.031	0.003	18.451	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	288	ASN	0	-0.090	-0.067	22.394	-0.061	-0.061	0.000	0.000	0.000	0.000
21	B	289	TYR	0	-0.036	-0.004	22.188	-0.029	-0.029	0.000	0.000	0.000	0.000
22	B	290	LEU	0	-0.035	0.002	19.352	0.005	0.005	0.000	0.000	0.000	0.000
23	B	291	GLN	0	0.007	0.012	23.871	-0.054	-0.054	0.000	0.000	0.000	0.000
24	B	292	PHE	0	0.030	-0.013	25.265	0.020	0.020	0.000	0.000	0.000	0.000
25	B	293	GLU	-1	-0.800	-0.908	25.856	0.241	0.241	0.000	0.000	0.000	0.000
26	B	294	ASP	-1	-0.803	-0.897	21.053	0.418	0.418	0.000	0.000	0.000	0.000
27	B	295	ILE	0	-0.019	0.003	21.383	0.037	0.037	0.000	0.000	0.000	0.000
28	B	296	ILE	0	-0.036	-0.030	23.069	0.003	0.003	0.000	0.000	0.000	0.000
29	B	297	ASN	0	0.001	-0.006	20.277	-0.023	-0.023	0.000	0.000	0.000	0.000
30	B	298	SER	0	-0.022	-0.018	18.622	0.048	0.048	0.000	0.000	0.000	0.000
31	B	299	LEU	0	-0.081	-0.038	19.286	0.013	0.013	0.000	0.000	0.000	0.000
32	B	300	GLY	0	-0.009	0.008	20.509	-0.031	-0.031	0.000	0.000	0.000	0.000
33	B	301	VAL	0	-0.016	0.021	14.188	-0.018	-0.018	0.000	0.000	0.000	0.000
34	B	302	SER	0	0.046	0.012	14.593	-0.037	-0.037	0.000	0.000	0.000	0.000
35	B	303	GLN	0	0.056	0.016	16.742	0.015	0.015	0.000	0.000	0.000	0.000
36	B	304	ASN	0	-0.004	-0.003	16.310	-0.050	-0.050	0.000	0.000	0.000	0.000
37	B	305	TRP	0	0.050	0.009	12.665	-0.057	-0.057	0.000	0.000	0.000	0.000
38	B	306	ASN	0	-0.028	-0.017	18.500	-0.046	-0.046	0.000	0.000	0.000	0.000
39	B	307	LYS	1	0.924	0.950	21.396	-0.247	-0.247	0.000	0.000	0.000	0.000
40	B	308	ILE	0	-0.001	-0.002	18.323	-0.030	-0.030	0.000	0.000	0.000	0.000
41	B	309	ILE	0	0.059	0.032	20.387	-0.023	-0.023	0.000	0.000	0.000	0.000
42	B	310	ARG	1	0.758	0.857	23.901	-0.225	-0.225	0.000	0.000	0.000	0.000
43	B	311	LYS	1	0.964	1.003	25.172	-0.294	-0.294	0.000	0.000	0.000	0.000
44	B	312	SER	0	0.010	0.021	27.157	-0.011	-0.011	0.000	0.000	0.000	0.000
45	B	313	THR	0	0.028	0.009	28.839	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	314	SER	0	-0.003	-0.016	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	315	LEU	0	0.047	0.039	24.885	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	316	TRP	0	0.107	0.031	26.857	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	317	LYS	1	0.872	0.960	31.645	-0.177	-0.177	0.000	0.000	0.000	0.000
50	B	318	LYS	1	0.951	0.970	30.482	-0.272	-0.272	0.000	0.000	0.000	0.000
51	B	319	LEU	0	0.048	0.047	28.355	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	320	LEU	0	-0.009	-0.007	32.621	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	321	ILE	0	-0.046	-0.026	36.105	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	322	SER	0	-0.066	-0.024	33.603	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	323	GLU	-1	-0.804	-0.870	34.525	0.173	0.173	0.000	0.000	0.000	0.000
56	B	324	ASN	0	-0.036	-0.017	37.200	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	325	PHE	0	0.021	0.016	36.143	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	326	VAL	0	-0.061	-0.026	39.374	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	327	SER	0	0.033	0.012	41.155	0.007	0.007	0.000	0.000	0.000	0.000
60	B	328	PRO	0	0.009	-0.027	40.806	0.000	0.000	0.000	0.000	0.000	0.000
61	B	329	LYS	1	0.908	0.951	42.471	-0.102	-0.102	0.000	0.000	0.000	0.000
62	B	330	GLY	0	0.042	0.036	45.085	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	331	PHE	0	0.014	-0.005	37.479	0.000	0.000	0.000	0.000	0.000	0.000
64	B	332	ASN	0	0.047	0.005	42.689	0.005	0.005	0.000	0.000	0.000	0.000
65	B	333	SER	0	0.021	0.025	44.583	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	334	LEU	0	0.006	0.002	40.040	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	335	ASN	0	-0.018	-0.044	39.429	0.000	0.000	0.000	0.000	0.000	0.000
68	B	336	LEU	0	0.034	0.029	42.204	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	337	LYS	1	1.018	1.015	45.178	-0.101	-0.101	0.000	0.000	0.000	0.000
70	B	338	LEU	0	-0.027	-0.024	38.870	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	339	SER	0	-0.035	-0.016	42.267	0.000	0.000	0.000	0.000	0.000	0.000
72	B	340	GLN	0	-0.019	-0.012	43.312	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	341	LYS	1	0.869	0.964	41.394	-0.104	-0.104	0.000	0.000	0.000	0.000
74	B	342	TYR	0	-0.003	-0.022	39.507	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	343	PRO	0	0.073	0.031	40.776	0.007	0.007	0.000	0.000	0.000	0.000
76	B	344	LYS	1	0.935	0.960	39.528	-0.065	-0.065	0.000	0.000	0.000	0.000
77	B	345	LEU	0	-0.022	0.012	34.812	0.003	0.003	0.000	0.000	0.000	0.000
78	B	346	SER	0	0.042	0.027	32.405	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	347	GLN	0	0.063	0.018	35.489	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	348	GLN	0	-0.001	-0.016	30.472	-0.015	-0.015	0.000	0.000	0.000	0.000
81	B	349	ASP	-1	-0.743	-0.838	30.433	0.191	0.191	0.000	0.000	0.000	0.000
82	B	350	ARG	1	0.877	0.965	32.948	-0.117	-0.117	0.000	0.000	0.000	0.000
83	B	351	LEU	0	-0.007	-0.012	34.105	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	352	ARG	1	0.878	0.941	28.435	-0.198	-0.198	0.000	0.000	0.000	0.000
85	B	353	LEU	0	-0.007	-0.010	32.531	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	354	SER	0	0.023	0.019	35.010	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	355	PHE	0	0.018	0.008	31.667	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	356	LEU	0	-0.004	-0.009	30.193	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	357	GLU	-1	-0.863	-0.927	34.176	0.102	0.102	0.000	0.000	0.000	0.000
90	B	358	ASN	0	-0.048	-0.047	37.846	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	359	ILE	0	-0.022	0.003	32.980	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	360	PHE	0	-0.026	-0.004	36.229	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	361	ILE	0	0.016	0.004	37.317	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	362	LEU	0	-0.027	-0.006	38.425	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	363	LYS	1	0.884	0.935	31.978	-0.182	-0.182	0.000	0.000	0.000	0.000
96	B	364	ASN	0	-0.041	-0.018	38.840	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	365	TRP	0	-0.015	-0.020	41.828	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	366	TYR	0	-0.066	-0.054	39.349	0.000	0.000	0.000	0.000	0.000	0.000
99	B	367	ASN	0	0.012	0.017	40.358	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	368	PRO	0	0.037	0.020	42.027	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	369	LYS	1	0.918	0.952	39.867	-0.085	-0.085	0.000	0.000	0.000	0.000
102	B	370	PHE	0	-0.052	-0.001	42.872	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	371	VAL	0	0.011	-0.005	44.754	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	372	PRO	0	-0.026	0.006	48.003	0.000	0.000	0.000	0.000	0.000	0.000
105	B	373	GLN	0	-0.004	-0.003	49.013	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	374	ARG	1	0.787	0.833	51.386	-0.042	-0.042	0.000	0.000	0.000	0.000
107	B	375	THR	0	-0.053	-0.021	54.941	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	376	THR	0	0.009	-0.007	57.672	0.001	0.001	0.000	0.000	0.000	0.000
109	B	377	LEU	0	-0.054	-0.019	60.365	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	378	ARG	1	1.007	1.002	63.712	-0.029	-0.029	0.000	0.000	0.000	0.000
111	B	379	GLY	0	0.044	0.040	66.799	0.001	0.001	0.000	0.000	0.000	0.000
112	B	380	HIS	0	-0.075	-0.042	68.113	0.001	0.001	0.000	0.000	0.000	0.000
113	B	381	MET	0	-0.032	-0.021	71.396	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	382	THR	0	0.016	0.024	73.386	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	383	SER	0	-0.041	-0.038	71.917	0.001	0.001	0.000	0.000	0.000	0.000
116	B	384	VAL	0	0.024	0.019	70.494	0.001	0.001	0.000	0.000	0.000	0.000
117	B	385	ILE	0	-0.052	-0.023	66.114	0.000	0.000	0.000	0.000	0.000	0.000
118	B	386	THR	0	-0.012	-0.030	68.375	0.001	0.001	0.000	0.000	0.000	0.000
119	B	387	CYS	0	-0.095	-0.040	66.045	0.001	0.001	0.000	0.000	0.000	0.000
120	B	388	LEU	0	0.027	0.009	59.407	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	389	GLN	0	-0.050	-0.020	60.695	0.003	0.003	0.000	0.000	0.000	0.000
122	B	390	PHE	0	-0.030	-0.029	52.552	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	391	GLU	-1	-0.793	-0.890	54.744	0.075	0.075	0.000	0.000	0.000	0.000
124	B	392	ASP	-1	-0.838	-0.875	54.577	0.059	0.059	0.000	0.000	0.000	0.000
125	B	393	ASN	0	-0.064	-0.033	52.428	0.000	0.000	0.000	0.000	0.000	0.000
126	B	394	TYR	0	0.056	0.033	55.286	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	395	VAL	0	-0.036	-0.030	57.633	0.003	0.003	0.000	0.000	0.000	0.000
128	B	396	ILE	0	-0.002	0.002	60.122	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	397	THR	0	-0.009	-0.021	63.567	0.002	0.002	0.000	0.000	0.000	0.000
130	B	398	GLY	0	0.064	0.024	66.018	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	399	ALA	0	0.006	0.005	69.503	0.001	0.001	0.000	0.000	0.000	0.000
132	B	400	ASP	-1	-0.820	-0.913	72.153	0.033	0.033	0.000	0.000	0.000	0.000
133	B	401	ASP	-1	-0.747	-0.873	74.014	0.033	0.033	0.000	0.000	0.000	0.000
134	B	402	LYS	1	0.822	0.904	76.271	-0.029	-0.029	0.000	0.000	0.000	0.000
135	B	403	MET	0	-0.041	0.011	73.154	0.000	0.000	0.000	0.000	0.000	0.000
136	B	404	ILE	0	0.020	0.004	68.345	0.001	0.001	0.000	0.000	0.000	0.000
137	B	405	ARG	1	0.819	0.927	67.493	-0.036	-0.036	0.000	0.000	0.000	0.000
138	B	406	VAL	0	0.035	0.021	63.283	0.002	0.002	0.000	0.000	0.000	0.000
139	B	407	TYR	0	-0.022	-0.037	61.130	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	408	ASP	-1	-0.728	-0.830	56.765	0.051	0.051	0.000	0.000	0.000	0.000
141	B	409	SER	0	-0.025	-0.028	54.620	0.001	0.001	0.000	0.000	0.000	0.000
142	B	410	ILE	0	-0.018	-0.014	51.630	0.002	0.002	0.000	0.000	0.000	0.000
143	B	411	ASN	0	-0.087	-0.070	53.329	0.000	0.000	0.000	0.000	0.000	0.000
144	B	412	LYS	1	0.808	0.928	51.202	-0.060	-0.060	0.000	0.000	0.000	0.000
145	B	413	LYS	1	0.958	0.967	57.348	-0.042	-0.042	0.000	0.000	0.000	0.000
146	B	414	PHE	0	-0.011	-0.010	60.963	0.001	0.001	0.000	0.000	0.000	0.000
147	B	415	LEU	0	-0.039	-0.009	61.046	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	416	LEU	0	0.030	0.018	64.995	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	417	GLN	0	0.001	-0.008	68.177	0.002	0.002	0.000	0.000	0.000	0.000
150	B	418	LEU	0	-0.021	-0.001	68.533	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	419	SER	0	0.051	0.013	72.252	0.000	0.000	0.000	0.000	0.000	0.000
152	B	420	GLY	0	0.021	-0.013	75.901	0.000	0.000	0.000	0.000	0.000	0.000
153	B	421	HIS	0	-0.047	-0.003	74.492	0.001	0.001	0.000	0.000	0.000	0.000
154	B	422	ASP	-1	-0.811	-0.891	78.443	0.028	0.028	0.000	0.000	0.000	0.000
155	B	423	GLY	0	-0.017	-0.008	79.854	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	424	GLY	0	0.024	0.025	76.860	0.000	0.000	0.000	0.000	0.000	0.000
157	B	425	VAL	0	-0.008	-0.002	71.102	0.000	0.000	0.000	0.000	0.000	0.000
158	B	426	TRP	0	-0.087	-0.041	71.818	0.002	0.002	0.000	0.000	0.000	0.000
159	B	427	ALA	0	-0.037	-0.012	69.022	0.001	0.001	0.000	0.000	0.000	0.000
160	B	428	LEU	0	0.034	0.009	65.959	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	429	LYS	1	0.827	0.909	60.818	-0.058	-0.058	0.000	0.000	0.000	0.000
162	B	430	TYR	0	-0.050	-0.046	58.529	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	431	ALA	0	-0.021	-0.007	61.731	0.002	0.002	0.000	0.000	0.000	0.000
164	B	432	HIS	0	0.008	-0.021	59.466	0.005	0.005	0.000	0.000	0.000	0.000
165	B	433	GLY	0	0.064	0.041	59.480	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	434	GLY	0	0.011	0.001	61.045	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	435	ILE	0	0.004	0.033	62.906	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	436	LEU	0	-0.042	-0.025	64.272	0.002	0.002	0.000	0.000	0.000	0.000
169	B	437	VAL	0	0.022	0.014	66.437	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	438	SER	0	-0.018	-0.029	68.512	0.001	0.001	0.000	0.000	0.000	0.000
171	B	439	GLY	0	0.034	0.016	71.131	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	440	SER	0	0.044	0.017	73.611	0.000	0.000	0.000	0.000	0.000	0.000
173	B	441	THR	0	-0.035	-0.034	76.372	0.000	0.000	0.000	0.000	0.000	0.000
174	B	442	ASP	-1	-0.712	-0.816	79.427	0.032	0.032	0.000	0.000	0.000	0.000
175	B	443	ARG	1	0.882	0.946	80.094	-0.031	-0.031	0.000	0.000	0.000	0.000
176	B	444	THR	0	-0.011	-0.009	78.679	0.001	0.001	0.000	0.000	0.000	0.000
177	B	445	VAL	0	-0.029	-0.029	73.270	0.001	0.001	0.000	0.000	0.000	0.000
178	B	446	ARG	1	0.842	0.928	74.076	-0.033	-0.033	0.000	0.000	0.000	0.000
179	B	447	VAL	0	0.002	0.010	69.834	0.002	0.002	0.000	0.000	0.000	0.000
180	B	448	TRP	0	-0.009	-0.019	69.269	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	449	ASP	-1	-0.741	-0.867	67.157	0.043	0.043	0.000	0.000	0.000	0.000
182	B	450	ILE	0	-0.012	-0.029	63.254	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	451	LYS	1	0.780	0.865	62.630	-0.044	-0.044	0.000	0.000	0.000	0.000
184	B	452	LYS	1	0.793	0.898	66.218	-0.037	-0.037	0.000	0.000	0.000	0.000
185	B	453	GLY	0	-0.019	0.006	69.189	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	454	CYS	0	-0.019	-0.009	70.631	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	455	CYS	0	-0.055	-0.016	72.211	0.001	0.001	0.000	0.000	0.000	0.000
188	B	456	THR	0	0.026	-0.017	71.947	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	457	HIS	0	0.042	0.034	72.961	0.000	0.000	0.000	0.000	0.000	0.000
190	B	458	VAL	0	0.032	0.014	75.897	0.001	0.001	0.000	0.000	0.000	0.000
191	B	459	PHE	0	-0.055	-0.027	74.026	0.000	0.000	0.000	0.000	0.000	0.000
192	B	460	GLU	-1	-0.822	-0.908	78.856	0.030	0.030	0.000	0.000	0.000	0.000
193	B	461	GLY	0	0.073	0.006	81.779	0.000	0.000	0.000	0.000	0.000	0.000
194	B	462	HIS	0	-0.128	-0.045	77.128	0.001	0.001	0.000	0.000	0.000	0.000
195	B	463	ASN	0	0.022	0.008	81.554	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	464	SER	0	-0.032	-0.032	81.754	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	465	THR	0	-0.013	-0.007	77.049	0.000	0.000	0.000	0.000	0.000	0.000
198	B	466	VAL	0	0.058	0.045	73.740	0.001	0.001	0.000	0.000	0.000	0.000
199	B	467	ARG	1	0.854	0.925	71.097	-0.042	-0.042	0.000	0.000	0.000	0.000
200	B	468	CYS	0	-0.073	-0.011	69.244	0.001	0.001	0.000	0.000	0.000	0.000
201	B	469	LEU	0	0.039	0.003	67.557	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	470	ASP	-1	-0.782	-0.871	63.476	0.061	0.061	0.000	0.000	0.000	0.000
203	B	471	ILE	0	-0.018	-0.010	64.007	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	472	VAL	0	-0.023	0.013	62.907	0.002	0.002	0.000	0.000	0.000	0.000
205	B	473	GLU	-1	-0.887	-0.958	60.391	0.060	0.060	0.000	0.000	0.000	0.000
206	B	474	TYR	0	-0.003	-0.011	62.002	0.003	0.003	0.000	0.000	0.000	0.000
207	B	475	LYS	1	0.896	0.941	62.829	-0.061	-0.061	0.000	0.000	0.000	0.000
208	B	476	ASN	0	0.002	0.010	60.063	0.000	0.000	0.000	0.000	0.000	0.000
209	B	477	ILE	0	0.062	0.039	62.907	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	478	LYS	1	0.873	0.939	59.900	-0.058	-0.058	0.000	0.000	0.000	0.000
211	B	479	TYR	0	0.001	-0.003	65.853	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	480	ILE	0	-0.005	-0.006	67.419	0.002	0.002	0.000	0.000	0.000	0.000
213	B	481	VAL	0	0.009	0.006	68.856	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	482	THR	0	0.003	-0.012	70.175	0.001	0.001	0.000	0.000	0.000	0.000
215	B	483	GLY	0	0.033	0.012	72.423	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	484	SER	0	0.039	0.011	73.982	0.000	0.000	0.000	0.000	0.000	0.000
217	B	485	ARG	1	0.930	0.953	77.164	-0.035	-0.035	0.000	0.000	0.000	0.000
218	B	486	ASP	-1	-0.759	-0.847	79.560	0.036	0.036	0.000	0.000	0.000	0.000
219	B	487	ASN	0	-0.020	-0.006	79.351	0.000	0.000	0.000	0.000	0.000	0.000
220	B	488	THR	0	-0.079	-0.053	78.818	0.001	0.001	0.000	0.000	0.000	0.000
221	B	489	LEU	0	0.027	-0.005	72.138	0.001	0.001	0.000	0.000	0.000	0.000
222	B	490	HIS	1	0.820	0.947	75.556	-0.038	-0.038	0.000	0.000	0.000	0.000
223	B	491	VAL	0	0.045	0.023	71.769	0.001	0.001	0.000	0.000	0.000	0.000
224	B	492	TRP	0	0.036	-0.012	72.708	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	493	LYS	1	0.849	0.942	71.053	-0.038	-0.038	0.000	0.000	0.000	0.000
226	B	494	LEU	0	0.005	-0.008	65.833	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	495	PRO	0	-0.043	-0.018	69.545	0.001	0.001	0.000	0.000	0.000	0.000
228	B	496	LYS	1	0.920	0.968	68.252	-0.038	-0.038	0.000	0.000	0.000	0.000
229	B	497	GLU	-1	-0.840	-0.916	64.240	0.046	0.046	0.000	0.000	0.000	0.000
230	B	498	SER	0	0.001	0.008	68.559	0.000	0.000	0.000	0.000	0.000	0.000
231	B	499	SER	0	-0.049	-0.044	68.646	0.001	0.001	0.000	0.000	0.000	0.000
232	B	500	VAL	0	0.069	0.040	70.374	0.000	0.000	0.000	0.000	0.000	0.000
233	B	501	PRO	0	-0.066	-0.011	68.794	0.000	0.000	0.000	0.000	0.000	0.000
234	B	502	ASP	-1	-0.939	-0.983	70.686	0.028	0.028	0.000	0.000	0.000	0.000
235	B	503	HIS	0	-0.032	-0.027	73.924	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	504	GLY	0	-0.030	-0.025	75.329	0.001	0.001	0.000	0.000	0.000	0.000
237	B	505	GLU	-1	-0.897	-0.928	76.211	0.027	0.027	0.000	0.000	0.000	0.000
238	B	506	GLU	-1	-0.774	-0.876	73.216	0.034	0.034	0.000	0.000	0.000	0.000
239	B	507	HIS	0	-0.098	-0.038	76.911	0.000	0.000	0.000	0.000	0.000	0.000
240	B	508	ASP	-1	-0.890	-0.940	78.957	0.027	0.027	0.000	0.000	0.000	0.000
241	B	509	TYR	0	-0.130	-0.047	74.103	0.001	0.001	0.000	0.000	0.000	0.000
242	B	510	PRO	0	-0.054	-0.038	77.870	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	511	LEU	0	0.069	0.003	77.879	0.000	0.000	0.000	0.000	0.000	0.000
244	B	512	VAL	0	-0.020	-0.014	79.551	0.001	0.001	0.000	0.000	0.000	0.000
245	B	513	PHE	0	-0.005	-0.012	78.800	0.000	0.000	0.000	0.000	0.000	0.000
246	B	514	HIS	0	0.042	0.016	82.866	0.001	0.001	0.000	0.000	0.000	0.000
247	B	515	THR	0	-0.011	-0.004	85.523	0.000	0.000	0.000	0.000	0.000	0.000
248	B	516	PRO	0	-0.050	-0.033	82.053	0.000	0.000	0.000	0.000	0.000	0.000
249	B	517	GLU	-1	-0.901	-0.961	82.715	0.033	0.033	0.000	0.000	0.000	0.000
250	B	518	GLU	-1	-0.915	-0.940	85.002	0.028	0.028	0.000	0.000	0.000	0.000
251	B	519	ASN	0	0.013	0.009	78.620	0.000	0.000	0.000	0.000	0.000	0.000
252	B	520	PRO	0	0.046	0.039	78.818	0.001	0.001	0.000	0.000	0.000	0.000
253	B	521	TYR	0	0.001	-0.008	73.607	0.002	0.002	0.000	0.000	0.000	0.000
254	B	522	PHE	0	-0.044	-0.011	75.691	0.002	0.002	0.000	0.000	0.000	0.000
255	B	523	VAL	0	-0.074	-0.024	73.668	0.000	0.000	0.000	0.000	0.000	0.000
256	B	524	GLY	0	0.085	0.029	77.087	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	525	VAL	0	-0.074	-0.041	77.722	0.001	0.001	0.000	0.000	0.000	0.000
258	B	526	LEU	0	-0.004	-0.001	73.465	0.000	0.000	0.000	0.000	0.000	0.000
259	B	527	ARG	1	0.970	0.968	77.701	-0.035	-0.035	0.000	0.000	0.000	0.000
260	B	528	GLY	0	0.047	0.012	78.487	0.001	0.001	0.000	0.000	0.000	0.000
261	B	529	HIS	1	0.780	0.893	73.551	-0.044	-0.044	0.000	0.000	0.000	0.000
262	B	530	MET	0	-0.004	-0.001	79.019	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	531	ALA	0	-0.004	-0.001	79.189	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	532	SER	0	0.029	0.009	76.434	0.001	0.001	0.000	0.000	0.000	0.000
265	B	533	VAL	0	-0.023	-0.008	72.785	0.001	0.001	0.000	0.000	0.000	0.000
266	B	534	ARG	1	0.859	0.954	68.912	-0.047	-0.047	0.000	0.000	0.000	0.000
267	B	535	THR	0	-0.027	-0.012	66.667	0.001	0.001	0.000	0.000	0.000	0.000
268	B	536	VAL	0	0.034	0.006	67.514	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	537	SER	0	-0.003	0.027	61.980	0.002	0.002	0.000	0.000	0.000	0.000
270	B	538	GLY	0	0.029	0.007	63.570	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	539	HIS	0	-0.018	-0.005	56.853	0.001	0.001	0.000	0.000	0.000	0.000
272	B	540	GLY	0	0.039	0.027	61.429	0.000	0.000	0.000	0.000	0.000	0.000
273	B	541	ASN	0	-0.043	-0.047	62.474	0.000	0.000	0.000	0.000	0.000	0.000
274	B	542	ILE	0	-0.001	0.021	63.779	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	543	VAL	0	0.025	-0.001	64.756	0.001	0.001	0.000	0.000	0.000	0.000
276	B	544	VAL	0	0.016	0.018	65.139	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	545	SER	0	-0.021	0.004	67.635	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	546	GLY	0	0.051	0.004	70.178	0.000	0.000	0.000	0.000	0.000	0.000
279	B	547	SER	0	-0.022	-0.014	70.976	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	548	TYR	0	-0.029	-0.045	73.467	0.000	0.000	0.000	0.000	0.000	0.000
281	B	549	ASP	-1	-0.703	-0.810	76.522	0.042	0.042	0.000	0.000	0.000	0.000
282	B	550	ASN	0	0.004	0.013	74.604	0.000	0.000	0.000	0.000	0.000	0.000
283	B	551	THR	0	-0.018	-0.015	73.675	0.001	0.001	0.000	0.000	0.000	0.000
284	B	552	LEU	0	-0.051	-0.045	67.604	0.000	0.000	0.000	0.000	0.000	0.000
285	B	553	ILE	0	-0.024	0.002	71.480	0.000	0.000	0.000	0.000	0.000	0.000
286	B	554	VAL	0	0.007	0.015	67.029	0.001	0.001	0.000	0.000	0.000	0.000
287	B	555	TRP	0	0.035	-0.012	69.569	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	556	ASP	-1	-0.726	-0.859	68.985	0.055	0.055	0.000	0.000	0.000	0.000
289	B	557	VAL	0	-0.020	-0.027	68.385	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	558	ALA	0	-0.033	-0.011	69.063	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	559	GLN	0	-0.077	-0.044	70.871	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	560	MET	0	-0.070	-0.007	73.473	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	561	LYS	1	0.981	0.999	74.157	-0.046	-0.046	0.000	0.000	0.000	0.000
294	B	562	CYS	0	-0.023	-0.015	73.661	0.001	0.001	0.000	0.000	0.000	0.000
295	B	563	LEU	0	-0.056	-0.013	68.635	0.000	0.000	0.000	0.000	0.000	0.000
296	B	564	TYR	0	0.033	0.013	67.446	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	565	ILE	0	0.021	-0.001	72.253	0.000	0.000	0.000	0.000	0.000	0.000
298	B	566	LEU	0	-0.023	-0.005	67.527	0.000	0.000	0.000	0.000	0.000	0.000
299	B	567	SER	0	0.046	0.010	71.652	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	568	GLY	0	0.022	-0.009	72.478	0.001	0.001	0.000	0.000	0.000	0.000
301	B	569	HIS	1	0.701	0.846	67.574	-0.053	-0.053	0.000	0.000	0.000	0.000
302	B	570	THR	0	0.042	0.011	72.699	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	571	ASP	-1	-0.830	-0.911	74.064	0.040	0.040	0.000	0.000	0.000	0.000
304	B	572	ARG	1	0.904	0.945	73.906	-0.037	-0.037	0.000	0.000	0.000	0.000
305	B	573	ILE	0	-0.034	0.005	69.033	0.002	0.002	0.000	0.000	0.000	0.000
306	B	574	TYR	0	-0.024	-0.030	68.744	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	575	SER	0	-0.046	-0.029	64.115	0.001	0.001	0.000	0.000	0.000	0.000
308	B	576	THR	0	-0.021	-0.026	64.433	0.000	0.000	0.000	0.000	0.000	0.000
309	B	577	ILE	0	-0.007	0.004	58.112	0.000	0.000	0.000	0.000	0.000	0.000
310	B	578	TYR	0	0.004	0.002	61.271	0.001	0.001	0.000	0.000	0.000	0.000
311	B	579	ASP	-1	-0.817	-0.900	55.459	0.087	0.087	0.000	0.000	0.000	0.000
312	B	580	HIS	0	0.046	0.008	54.854	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	581	GLU	-1	-0.931	-0.945	50.291	0.104	0.104	0.000	0.000	0.000	0.000
314	B	582	ARG	1	0.825	0.889	50.108	-0.094	-0.094	0.000	0.000	0.000	0.000
315	B	583	LYS	1	0.817	0.917	55.485	-0.072	-0.072	0.000	0.000	0.000	0.000
316	B	584	ARG	1	0.888	0.927	53.965	-0.087	-0.087	0.000	0.000	0.000	0.000
317	B	585	CYS	0	-0.038	0.002	60.388	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	586	ILE	0	0.030	0.028	58.023	0.000	0.000	0.000	0.000	0.000	0.000
319	B	587	SER	0	0.008	0.022	62.158	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	588	ALA	0	0.021	0.006	63.943	0.001	0.001	0.000	0.000	0.000	0.000
321	B	589	SER	0	0.031	0.003	65.924	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	590	MET	0	0.004	-0.004	69.053	0.001	0.001	0.000	0.000	0.000	0.000
323	B	591	ASP	-1	-0.693	-0.789	70.084	0.050	0.050	0.000	0.000	0.000	0.000
324	B	592	THR	0	-0.068	-0.023	67.964	0.001	0.001	0.000	0.000	0.000	0.000
325	B	593	THR	0	-0.067	-0.049	66.126	0.003	0.003	0.000	0.000	0.000	0.000
326	B	594	ILE	0	-0.026	-0.033	60.803	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	595	ARG	1	0.895	0.976	63.940	-0.053	-0.053	0.000	0.000	0.000	0.000
328	B	596	ILE	0	-0.008	-0.001	59.112	0.000	0.000	0.000	0.000	0.000	0.000
329	B	597	TRP	0	0.024	-0.019	62.337	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	598	ASP	-1	-0.738	-0.875	62.100	0.072	0.072	0.000	0.000	0.000	0.000
331	B	599	LEU	0	-0.059	-0.042	62.446	-0.003	-0.003	0.000	0.000	0.000	0.000
332	B	600	GLU	-1	-0.847	-0.910	60.859	0.070	0.070	0.000	0.000	0.000	0.000
333	B	605	ASN	0	-0.061	-0.056	64.133	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	606	GLY	0	-0.024	0.001	66.606	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	607	GLU	-1	-0.896	-0.933	66.305	0.054	0.054	0.000	0.000	0.000	0.000
336	B	608	LEU	0	-0.102	-0.045	65.759	0.002	0.002	0.000	0.000	0.000	0.000
337	B	625	MET	0	-0.035	0.001	58.295	0.001	0.001	0.000	0.000	0.000	0.000
338	B	626	TYR	0	0.024	-0.006	57.613	0.001	0.001	0.000	0.000	0.000	0.000
339	B	627	THR	0	0.001	0.000	62.566	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	628	LEU	0	-0.024	-0.011	58.478	0.001	0.001	0.000	0.000	0.000	0.000
341	B	629	GLN	0	0.052	0.022	62.142	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	630	GLY	0	-0.017	-0.024	60.761	0.001	0.001	0.000	0.000	0.000	0.000
343	B	631	HIS	1	0.765	0.875	60.471	-0.061	-0.061	0.000	0.000	0.000	0.000
344	B	632	THR	0	0.039	0.032	64.300	0.000	0.000	0.000	0.000	0.000	0.000
345	B	633	ALA	0	0.043	0.022	67.293	-0.002	-0.002	0.000	0.000	0.000	0.000
346	B	634	LEU	0	0.005	0.001	67.974	0.001	0.001	0.000	0.000	0.000	0.000
347	B	635	VAL	0	0.008	0.006	63.412	0.001	0.001	0.000	0.000	0.000	0.000
348	B	636	GLY	0	0.017	-0.004	65.745	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	637	LEU	0	-0.053	-0.010	61.496	0.000	0.000	0.000	0.000	0.000	0.000
350	B	638	LEU	0	0.023	0.001	59.791	0.001	0.001	0.000	0.000	0.000	0.000
351	B	639	ARG	1	0.877	0.941	55.349	-0.067	-0.067	0.000	0.000	0.000	0.000
352	B	640	LEU	0	0.001	0.004	53.366	0.001	0.001	0.000	0.000	0.000	0.000
353	B	641	SER	0	-0.047	-0.035	48.428	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	642	ASP	-1	-0.856	-0.929	46.376	0.110	0.110	0.000	0.000	0.000	0.000
355	B	643	LYS	1	0.880	0.944	41.833	-0.133	-0.133	0.000	0.000	0.000	0.000
356	B	644	PHE	0	-0.002	0.001	46.044	0.000	0.000	0.000	0.000	0.000	0.000
357	B	645	LEU	0	0.021	0.028	50.661	-0.002	-0.002	0.000	0.000	0.000	0.000
358	B	646	VAL	0	-0.030	-0.019	52.698	0.000	0.000	0.000	0.000	0.000	0.000
359	B	647	SER	0	0.020	0.020	55.648	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	648	ALA	0	0.012	0.010	58.881	0.001	0.001	0.000	0.000	0.000	0.000
361	B	649	ALA	0	-0.019	-0.012	61.086	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	650	ALA	0	0.020	-0.003	64.515	0.000	0.000	0.000	0.000	0.000	0.000
363	B	651	ASP	-1	-0.703	-0.828	64.805	0.052	0.052	0.000	0.000	0.000	0.000
364	B	652	GLY	0	0.067	0.050	63.369	0.000	0.000	0.000	0.000	0.000	0.000
365	B	653	SER	0	-0.070	-0.044	60.569	0.003	0.003	0.000	0.000	0.000	0.000
366	B	654	ILE	0	0.012	-0.020	56.026	0.000	0.000	0.000	0.000	0.000	0.000
367	B	655	ARG	1	0.846	0.911	56.093	-0.065	-0.065	0.000	0.000	0.000	0.000
368	B	656	GLY	0	0.045	0.025	52.538	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	657	TRP	0	-0.043	-0.036	53.198	0.000	0.000	0.000	0.000	0.000	0.000
370	B	658	ASP	-1	-0.790	-0.867	48.250	0.110	0.110	0.000	0.000	0.000	0.000
371	B	659	ALA	0	-0.031	-0.017	50.260	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	660	ASN	0	-0.027	-0.013	49.413	-0.006	-0.006	0.000	0.000	0.000	0.000
373	B	661	ASP	-1	-0.764	-0.854	50.201	0.099	0.099	0.000	0.000	0.000	0.000
374	B	662	TYR	0	0.002	0.010	53.118	-0.004	-0.004	0.000	0.000	0.000	0.000
375	B	663	SER	0	-0.007	-0.022	50.702	-0.002	-0.002	0.000	0.000	0.000	0.000
376	B	664	ARG	1	0.877	0.913	52.499	-0.071	-0.071	0.000	0.000	0.000	0.000
377	B	665	LYS	1	0.819	0.894	46.738	-0.106	-0.106	0.000	0.000	0.000	0.000
378	B	666	PHE	0	0.027	0.019	49.270	0.002	0.002	0.000	0.000	0.000	0.000
379	B	667	SER	0	-0.016	-0.017	51.443	-0.003	-0.003	0.000	0.000	0.000	0.000
380	B	668	TYR	0	-0.054	-0.021	49.166	0.002	0.002	0.000	0.000	0.000	0.000
381	B	669	HIS	0	0.014	-0.021	55.782	0.001	0.001	0.000	0.000	0.000	0.000
382	B	670	HIS	0	0.010	0.053	58.274	0.003	0.003	0.000	0.000	0.000	0.000
383	B	671	THR	0	0.041	0.011	58.736	-0.002	-0.002	0.000	0.000	0.000	0.000
384	B	672	ASN	0	0.010	0.023	61.468	0.000	0.000	0.000	0.000	0.000	0.000
385	B	673	LEU	0	-0.038	-0.012	63.809	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	674	SER	0	-0.002	0.014	64.940	-0.001	-0.001	0.000	0.000	0.000	0.000
387	B	675	ALA	0	0.004	-0.007	65.043	0.002	0.002	0.000	0.000	0.000	0.000
388	B	676	ILE	0	-0.069	-0.028	60.509	0.000	0.000	0.000	0.000	0.000	0.000
389	B	677	THR	0	-0.008	-0.019	63.646	0.000	0.000	0.000	0.000	0.000	0.000
390	B	678	THR	0	-0.030	-0.007	60.203	0.001	0.001	0.000	0.000	0.000	0.000
391	B	679	PHE	0	0.002	-0.015	55.434	0.001	0.001	0.000	0.000	0.000	0.000
392	B	680	TYR	0	-0.029	0.002	52.156	-0.002	-0.002	0.000	0.000	0.000	0.000
393	B	681	VAL	0	-0.006	-0.015	50.584	0.001	0.001	0.000	0.000	0.000	0.000
394	B	682	SER	0	0.014	0.016	46.866	0.002	0.002	0.000	0.000	0.000	0.000
395	B	683	ASP	-1	-0.733	-0.879	44.130	0.114	0.114	0.000	0.000	0.000	0.000
396	B	684	ASN	0	-0.022	-0.003	41.058	0.006	0.006	0.000	0.000	0.000	0.000
397	B	685	ILE	0	0.025	0.026	44.329	0.000	0.000	0.000	0.000	0.000	0.000
398	B	686	LEU	0	0.025	0.025	47.343	-0.001	-0.001	0.000	0.000	0.000	0.000
399	B	687	VAL	0	0.002	0.011	50.958	0.000	0.000	0.000	0.000	0.000	0.000
400	B	688	SER	0	-0.029	-0.050	53.426	0.000	0.000	0.000	0.000	0.000	0.000
401	B	689	GLY	0	0.006	-0.006	56.931	0.000	0.000	0.000	0.000	0.000	0.000
402	B	690	SER	0	0.001	-0.003	60.202	0.001	0.001	0.000	0.000	0.000	0.000
403	B	691	GLU	-1	-0.805	-0.877	63.534	0.039	0.039	0.000	0.000	0.000	0.000
404	B	692	ASN	0	-0.050	-0.029	64.482	0.000	0.000	0.000	0.000	0.000	0.000
405	B	693	GLN	0	-0.066	-0.028	59.908	0.003	0.003	0.000	0.000	0.000	0.000
406	B	694	PHE	0	0.051	0.008	54.508	0.001	0.001	0.000	0.000	0.000	0.000
407	B	695	ASN	0	-0.049	-0.024	54.376	0.000	0.000	0.000	0.000	0.000	0.000
408	B	696	ILE	0	0.042	0.025	48.638	0.001	0.001	0.000	0.000	0.000	0.000
409	B	697	TYR	0	0.011	-0.008	49.218	0.000	0.000	0.000	0.000	0.000	0.000
410	B	698	ASN	0	0.028	0.009	41.348	0.005	0.005	0.000	0.000	0.000	0.000
411	B	699	LEU	0	-0.013	-0.006	45.705	0.000	0.000	0.000	0.000	0.000	0.000
412	B	700	ARG	1	0.746	0.853	36.535	-0.151	-0.151	0.000	0.000	0.000	0.000
413	B	701	SER	0	-0.022	-0.022	41.484	-0.001	-0.001	0.000	0.000	0.000	0.000
414	B	702	GLY	0	0.060	0.032	42.994	-0.003	-0.003	0.000	0.000	0.000	0.000
415	B	703	LYS	1	0.909	0.969	43.763	-0.096	-0.096	0.000	0.000	0.000	0.000
416	B	704	LEU	0	-0.003	0.000	47.316	0.002	0.002	0.000	0.000	0.000	0.000
417	B	705	VAL	0	-0.057	-0.027	45.362	0.001	0.001	0.000	0.000	0.000	0.000
418	B	706	HIS	0	-0.003	-0.009	46.670	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	707	ALA	0	0.037	0.013	50.914	0.000	0.000	0.000	0.000	0.000	0.000
420	B	708	ASN	0	-0.003	-0.009	54.120	-0.004	-0.004	0.000	0.000	0.000	0.000
421	B	709	ILE	0	0.036	0.027	50.368	-0.002	-0.002	0.000	0.000	0.000	0.000
422	B	710	LEU	0	-0.007	-0.005	54.965	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	711	LYS	1	0.905	0.953	58.476	-0.044	-0.044	0.000	0.000	0.000	0.000
424	B	712	ASP	-1	-0.826	-0.882	60.235	0.040	0.040	0.000	0.000	0.000	0.000
425	B	713	ALA	0	0.003	0.007	62.345	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	714	ASP	-1	-0.782	-0.896	64.014	0.036	0.036	0.000	0.000	0.000	0.000
427	B	715	GLN	0	-0.033	-0.040	66.026	0.002	0.002	0.000	0.000	0.000	0.000
428	B	716	ILE	0	-0.029	-0.006	60.061	0.001	0.001	0.000	0.000	0.000	0.000
429	B	717	TRP	0	0.012	0.018	63.447	0.002	0.002	0.000	0.000	0.000	0.000
430	B	718	SER	0	-0.033	-0.034	62.093	0.002	0.002	0.000	0.000	0.000	0.000
431	B	719	VAL	0	0.016	0.027	55.787	0.000	0.000	0.000	0.000	0.000	0.000
432	B	720	ASN	0	-0.008	-0.020	55.117	0.004	0.004	0.000	0.000	0.000	0.000
433	B	721	PHE	0	0.004	0.012	48.449	-0.001	-0.001	0.000	0.000	0.000	0.000
434	B	722	LYS	1	0.841	0.909	48.870	-0.073	-0.073	0.000	0.000	0.000	0.000
435	B	723	GLY	0	0.017	0.015	45.354	-0.002	-0.002	0.000	0.000	0.000	0.000
436	B	724	LYS	1	0.843	0.909	44.950	-0.071	-0.071	0.000	0.000	0.000	0.000
437	B	725	THR	0	-0.001	0.012	46.565	-0.003	-0.003	0.000	0.000	0.000	0.000
438	B	726	LEU	0	-0.011	0.004	50.356	0.002	0.002	0.000	0.000	0.000	0.000
439	B	727	VAL	0	-0.013	-0.007	52.674	-0.003	-0.003	0.000	0.000	0.000	0.000
440	B	728	ALA	0	0.014	-0.008	56.442	0.002	0.002	0.000	0.000	0.000	0.000
441	B	729	ALA	0	-0.005	0.023	59.378	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	730	VAL	0	-0.015	-0.020	61.553	0.001	0.001	0.000	0.000	0.000	0.000
443	B	731	GLU	-1	-0.842	-0.904	64.564	0.035	0.035	0.000	0.000	0.000	0.000
444	B	732	LYS	1	0.829	0.907	65.310	-0.034	-0.034	0.000	0.000	0.000	0.000
445	B	733	ASP	-1	-0.838	-0.908	68.321	0.031	0.031	0.000	0.000	0.000	0.000
446	B	734	GLY	0	0.008	0.013	71.732	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	735	GLN	0	-0.037	-0.023	71.018	0.000	0.000	0.000	0.000	0.000	0.000
448	B	736	SER	0	0.030	0.010	68.374	0.001	0.001	0.000	0.000	0.000	0.000
449	B	737	PHE	0	-0.053	-0.021	64.602	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	738	LEU	0	-0.038	-0.015	60.599	0.002	0.002	0.000	0.000	0.000	0.000
451	B	739	GLU	-1	-0.764	-0.843	58.375	0.044	0.044	0.000	0.000	0.000	0.000
452	B	740	ILE	0	-0.036	-0.030	54.299	0.003	0.003	0.000	0.000	0.000	0.000
453	B	741	LEU	0	0.012	0.000	52.010	-0.001	-0.001	0.000	0.000	0.000	0.000
454	B	742	ASP	-1	-0.757	-0.854	47.937	0.072	0.072	0.000	0.000	0.000	0.000
455	B	743	PHE	0	0.042	-0.005	45.234	-0.001	-0.001	0.000	0.000	0.000	0.000
456	B	744	SER	0	-0.023	-0.017	43.348	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:269:ASN)