FMO DATABASE

FMODB ID: 7MG9K

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	OptH
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	-8691759.08501
FMO2-HF: Nuclear repulsion	8510494.040579
FMO2-HF: Total energy	-181265.04443
FMO2-MP2: Total energy	-181799.073435

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.
-20.865	-21.925	11.247	-4.582	-5.605	0.051

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 : 0.049 / 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	0.985	1.872	-15.642	-16.697	11.247	-4.987	-5.205	0.049
4	B	272	ARG	1	0.987	0.976	3.525	-2.786	-2.791	0.000	0.405	-0.400	0.002
5	B	273	ASP	-1	-0.782	-0.868	6.437	0.780	0.780	0.000	0.000	0.000	0.000
6	B	274	LEU	0	0.012	-0.017	9.504	-0.340	-0.340	0.000	0.000	0.000	0.000
7	B	275	ILE	0	0.020	0.029	11.803	-0.212	-0.212	0.000	0.000	0.000	0.000
8	B	276	THR	0	-0.050	-0.020	12.946	-0.243	-0.243	0.000	0.000	0.000	0.000
9	B	277	SER	0	-0.084	-0.042	11.467	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	278	LEU	0	-0.023	0.005	13.938	-0.115	-0.115	0.000	0.000	0.000	0.000
11	B	279	PRO	0	0.057	0.027	16.520	-0.062	-0.062	0.000	0.000	0.000	0.000
12	B	280	PHE	0	0.016	0.002	20.210	0.001	0.001	0.000	0.000	0.000	0.000
13	B	281	GLU	-1	-0.869	-0.947	21.976	0.396	0.396	0.000	0.000	0.000	0.000
14	B	282	ILE	0	-0.033	-0.015	19.159	-0.030	-0.030	0.000	0.000	0.000	0.000
15	B	283	SER	0	0.016	-0.021	17.379	0.019	0.019	0.000	0.000	0.000	0.000
16	B	284	LEU	0	-0.012	-0.007	19.524	-0.029	-0.029	0.000	0.000	0.000	0.000
17	B	285	LYS	1	0.894	0.946	22.485	-0.468	-0.468	0.000	0.000	0.000	0.000
18	B	286	ILE	0	0.008	0.011	16.563	-0.026	-0.026	0.000	0.000	0.000	0.000
19	B	287	PHE	0	0.027	0.002	18.355	-0.026	-0.026	0.000	0.000	0.000	0.000
20	B	288	ASN	0	-0.035	-0.027	22.382	-0.061	-0.061	0.000	0.000	0.000	0.000
21	B	289	TYR	0	-0.047	-0.008	22.331	-0.028	-0.028	0.000	0.000	0.000	0.000
22	B	290	LEU	0	-0.032	0.003	19.481	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	291	GLN	0	0.034	0.027	23.978	-0.030	-0.030	0.000	0.000	0.000	0.000
24	B	292	PHE	0	0.043	-0.009	25.398	0.020	0.020	0.000	0.000	0.000	0.000
25	B	293	GLU	-1	-0.884	-0.947	26.001	0.182	0.182	0.000	0.000	0.000	0.000
26	B	294	ASP	-1	-0.840	-0.917	21.186	0.306	0.306	0.000	0.000	0.000	0.000
27	B	295	ILE	0	-0.032	-0.007	21.506	0.042	0.042	0.000	0.000	0.000	0.000
28	B	296	ILE	0	-0.040	-0.030	23.126	0.014	0.014	0.000	0.000	0.000	0.000
29	B	297	ASN	0	0.037	0.014	20.365	-0.022	-0.022	0.000	0.000	0.000	0.000
30	B	298	SER	0	-0.034	-0.026	18.702	0.049	0.049	0.000	0.000	0.000	0.000
31	B	299	LEU	0	-0.082	-0.040	19.301	0.035	0.035	0.000	0.000	0.000	0.000
32	B	300	GLY	0	-0.010	0.006	20.482	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	301	VAL	0	-0.015	0.022	14.194	-0.027	-0.027	0.000	0.000	0.000	0.000
34	B	302	SER	0	0.049	0.009	14.728	-0.024	-0.024	0.000	0.000	0.000	0.000
35	B	303	GLN	0	0.073	0.027	16.864	0.012	0.012	0.000	0.000	0.000	0.000
36	B	304	ASN	0	-0.014	-0.010	16.554	-0.046	-0.046	0.000	0.000	0.000	0.000
37	B	305	TRP	0	0.051	0.017	12.989	-0.093	-0.093	0.000	0.000	0.000	0.000
38	B	306	ASN	0	-0.019	-0.011	18.440	-0.052	-0.052	0.000	0.000	0.000	0.000
39	B	307	LYS	1	0.925	0.950	21.596	-0.370	-0.370	0.000	0.000	0.000	0.000
40	B	308	ILE	0	-0.007	-0.006	18.095	-0.040	-0.040	0.000	0.000	0.000	0.000
41	B	309	ILE	0	0.069	0.036	20.562	-0.030	-0.030	0.000	0.000	0.000	0.000
42	B	310	ARG	1	0.747	0.872	23.792	-0.269	-0.269	0.000	0.000	0.000	0.000
43	B	311	LYS	1	0.982	1.005	24.552	-0.411	-0.411	0.000	0.000	0.000	0.000
44	B	312	SER	0	-0.017	0.023	26.866	-0.020	-0.020	0.000	0.000	0.000	0.000
45	B	313	THR	0	0.039	0.017	28.679	-0.016	-0.016	0.000	0.000	0.000	0.000
46	B	314	SER	0	-0.027	-0.031	30.027	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	315	LEU	0	0.072	0.058	24.825	-0.014	-0.014	0.000	0.000	0.000	0.000
48	B	316	TRP	0	0.102	0.028	27.140	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	317	LYS	1	0.908	0.971	31.611	-0.199	-0.199	0.000	0.000	0.000	0.000
50	B	318	LYS	1	0.931	0.959	30.180	-0.284	-0.284	0.000	0.000	0.000	0.000
51	B	319	LEU	0	0.065	0.051	28.357	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	320	LEU	0	-0.013	-0.010	32.657	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	321	ILE	0	-0.038	-0.022	36.134	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	322	SER	0	-0.065	-0.024	33.679	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	323	GLU	-1	-0.831	-0.885	34.161	0.140	0.140	0.000	0.000	0.000	0.000
56	B	324	ASN	0	-0.042	-0.021	37.304	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	325	PHE	0	0.000	-0.001	36.389	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	326	VAL	0	-0.064	-0.028	39.439	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	327	SER	0	0.093	0.061	41.174	0.007	0.007	0.000	0.000	0.000	0.000
60	B	328	PRO	0	0.008	-0.031	40.810	0.002	0.002	0.000	0.000	0.000	0.000
61	B	329	LYS	1	1.003	1.004	42.420	-0.098	-0.098	0.000	0.000	0.000	0.000
62	B	330	GLY	0	0.012	0.019	45.072	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	331	PHE	0	-0.003	-0.007	37.104	0.001	0.001	0.000	0.000	0.000	0.000
64	B	332	ASN	0	0.047	0.007	42.623	0.006	0.006	0.000	0.000	0.000	0.000
65	B	333	SER	0	0.011	0.015	44.479	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	334	LEU	0	0.019	0.013	39.814	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	335	ASN	0	0.036	-0.006	39.055	0.000	0.000	0.000	0.000	0.000	0.000
68	B	336	LEU	0	0.008	0.020	42.112	0.000	0.000	0.000	0.000	0.000	0.000
69	B	337	LYS	1	1.015	1.011	44.998	-0.098	-0.098	0.000	0.000	0.000	0.000
70	B	338	LEU	0	-0.033	-0.026	38.741	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	339	SER	0	-0.028	-0.017	42.219	0.002	0.002	0.000	0.000	0.000	0.000
72	B	340	GLN	0	-0.029	-0.013	43.225	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	341	LYS	1	0.937	0.992	42.118	-0.097	-0.097	0.000	0.000	0.000	0.000
74	B	342	TYR	0	-0.007	-0.019	39.635	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	343	PRO	0	0.066	0.028	40.885	0.009	0.009	0.000	0.000	0.000	0.000
76	B	344	LYS	1	0.942	0.961	39.650	-0.082	-0.082	0.000	0.000	0.000	0.000
77	B	345	LEU	0	-0.015	0.017	34.918	0.005	0.005	0.000	0.000	0.000	0.000
78	B	346	SER	0	0.055	0.033	32.302	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	347	GLN	0	0.036	-0.005	35.492	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	348	GLN	0	0.000	-0.024	30.185	-0.022	-0.022	0.000	0.000	0.000	0.000
81	B	349	ASP	-1	-0.759	-0.865	30.607	0.213	0.213	0.000	0.000	0.000	0.000
82	B	350	ARG	1	0.866	0.955	32.904	-0.143	-0.143	0.000	0.000	0.000	0.000
83	B	351	LEU	0	-0.003	-0.009	33.973	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	352	ARG	1	0.892	0.951	28.546	-0.211	-0.211	0.000	0.000	0.000	0.000
85	B	353	LEU	0	-0.018	-0.018	32.520	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	354	SER	0	0.022	0.016	35.023	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	355	PHE	0	0.011	0.002	31.559	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	356	LEU	0	-0.010	-0.013	30.228	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	357	GLU	-1	-0.915	-0.949	34.267	0.085	0.085	0.000	0.000	0.000	0.000
90	B	358	ASN	0	-0.038	-0.036	37.942	-0.015	-0.015	0.000	0.000	0.000	0.000
91	B	359	ILE	0	-0.030	0.000	33.143	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	360	PHE	0	-0.027	-0.008	36.360	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	361	ILE	0	0.020	0.006	37.487	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	362	LEU	0	-0.025	-0.005	38.432	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	363	LYS	1	0.948	0.963	33.171	-0.119	-0.119	0.000	0.000	0.000	0.000
96	B	364	ASN	0	-0.036	-0.013	39.062	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	365	TRP	0	-0.012	-0.011	42.059	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	366	TYR	0	-0.065	-0.055	39.574	0.000	0.000	0.000	0.000	0.000	0.000
99	B	367	ASN	0	0.008	0.013	40.356	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	368	PRO	0	0.039	0.025	42.272	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	369	LYS	1	0.920	0.948	39.895	-0.026	-0.026	0.000	0.000	0.000	0.000
102	B	370	PHE	0	-0.046	0.001	42.691	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	371	VAL	0	0.007	-0.009	44.919	0.000	0.000	0.000	0.000	0.000	0.000
104	B	372	PRO	0	-0.026	0.008	48.027	0.000	0.000	0.000	0.000	0.000	0.000
105	B	373	GLN	0	0.008	0.002	48.710	0.000	0.000	0.000	0.000	0.000	0.000
106	B	374	ARG	1	0.826	0.870	51.331	-0.023	-0.023	0.000	0.000	0.000	0.000
107	B	375	THR	0	-0.048	-0.019	54.939	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	376	THR	0	0.006	-0.009	57.622	0.001	0.001	0.000	0.000	0.000	0.000
109	B	377	LEU	0	-0.061	-0.026	60.367	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	378	ARG	1	0.993	0.996	63.700	-0.020	-0.020	0.000	0.000	0.000	0.000
111	B	379	GLY	0	0.037	0.035	66.857	0.002	0.002	0.000	0.000	0.000	0.000
112	B	380	HIS	0	-0.076	-0.055	68.251	0.001	0.001	0.000	0.000	0.000	0.000
113	B	381	MET	0	-0.038	-0.025	71.550	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	382	THR	0	0.015	0.022	73.640	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	383	SER	0	-0.006	-0.004	72.107	0.001	0.001	0.000	0.000	0.000	0.000
116	B	384	VAL	0	0.017	0.017	70.685	0.001	0.001	0.000	0.000	0.000	0.000
117	B	385	ILE	0	-0.050	-0.021	66.287	0.000	0.000	0.000	0.000	0.000	0.000
118	B	386	THR	0	-0.025	-0.052	68.529	0.001	0.001	0.000	0.000	0.000	0.000
119	B	387	CYS	0	-0.082	-0.029	66.162	0.002	0.002	0.000	0.000	0.000	0.000
120	B	388	LEU	0	0.024	0.008	59.607	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	389	GLN	0	-0.043	-0.014	60.778	0.003	0.003	0.000	0.000	0.000	0.000
122	B	390	PHE	0	-0.050	-0.034	52.925	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	391	GLU	-1	-0.905	-0.951	55.541	0.067	0.067	0.000	0.000	0.000	0.000
124	B	392	ASP	-1	-0.864	-0.919	54.598	0.060	0.060	0.000	0.000	0.000	0.000
125	B	393	ASN	0	-0.098	-0.047	52.449	0.000	0.000	0.000	0.000	0.000	0.000
126	B	394	TYR	0	0.064	0.032	55.344	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	395	VAL	0	-0.025	-0.020	57.835	0.002	0.002	0.000	0.000	0.000	0.000
128	B	396	ILE	0	-0.003	0.001	60.217	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	397	THR	0	0.001	-0.011	63.656	0.001	0.001	0.000	0.000	0.000	0.000
130	B	398	GLY	0	0.055	0.021	66.128	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	399	ALA	0	0.014	0.009	69.620	0.000	0.000	0.000	0.000	0.000	0.000
132	B	400	ASP	-1	-0.825	-0.918	72.282	0.027	0.027	0.000	0.000	0.000	0.000
133	B	401	ASP	-1	-0.758	-0.882	74.171	0.026	0.026	0.000	0.000	0.000	0.000
134	B	402	LYS	1	0.868	0.945	76.369	-0.024	-0.024	0.000	0.000	0.000	0.000
135	B	403	MET	0	-0.046	0.002	73.294	0.001	0.001	0.000	0.000	0.000	0.000
136	B	404	ILE	0	0.037	0.016	68.422	0.001	0.001	0.000	0.000	0.000	0.000
137	B	405	ARG	1	0.851	0.948	67.518	-0.028	-0.028	0.000	0.000	0.000	0.000
138	B	406	VAL	0	0.034	0.022	63.305	0.002	0.002	0.000	0.000	0.000	0.000
139	B	407	TYR	0	-0.027	-0.037	61.106	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	408	ASP	-1	-0.749	-0.858	56.716	0.045	0.045	0.000	0.000	0.000	0.000
141	B	409	SER	0	0.022	-0.007	54.535	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	410	ILE	0	-0.067	-0.030	51.428	0.001	0.001	0.000	0.000	0.000	0.000
143	B	411	ASN	0	-0.081	-0.060	53.241	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	412	LYS	1	0.840	0.949	51.269	-0.046	-0.046	0.000	0.000	0.000	0.000
145	B	413	LYS	1	0.987	0.985	57.247	-0.029	-0.029	0.000	0.000	0.000	0.000
146	B	414	PHE	0	-0.008	-0.003	60.859	0.002	0.002	0.000	0.000	0.000	0.000
147	B	415	LEU	0	-0.035	-0.010	61.172	0.000	0.000	0.000	0.000	0.000	0.000
148	B	416	LEU	0	0.028	0.016	64.941	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	417	GLN	0	-0.008	-0.015	68.211	0.001	0.001	0.000	0.000	0.000	0.000
150	B	418	LEU	0	-0.025	-0.004	68.628	0.000	0.000	0.000	0.000	0.000	0.000
151	B	419	SER	0	0.026	0.000	72.318	0.000	0.000	0.000	0.000	0.000	0.000
152	B	420	GLY	0	0.052	0.007	75.972	0.000	0.000	0.000	0.000	0.000	0.000
153	B	421	HIS	0	-0.066	0.013	74.476	0.001	0.001	0.000	0.000	0.000	0.000
154	B	422	ASP	-1	-0.854	-0.919	78.509	0.025	0.025	0.000	0.000	0.000	0.000
155	B	423	GLY	0	-0.053	-0.039	79.928	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	424	GLY	0	0.011	0.018	76.969	0.000	0.000	0.000	0.000	0.000	0.000
157	B	425	VAL	0	-0.001	0.008	71.208	0.001	0.001	0.000	0.000	0.000	0.000
158	B	426	TRP	0	-0.074	-0.025	71.927	0.001	0.001	0.000	0.000	0.000	0.000
159	B	427	ALA	0	-0.035	-0.014	69.099	0.001	0.001	0.000	0.000	0.000	0.000
160	B	428	LEU	0	0.034	0.008	65.959	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	429	LYS	1	0.876	0.954	60.996	-0.054	-0.054	0.000	0.000	0.000	0.000
162	B	430	TYR	0	-0.021	-0.016	58.728	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	431	ALA	0	-0.022	-0.005	61.740	0.002	0.002	0.000	0.000	0.000	0.000
164	B	432	HIS	0	0.017	-0.014	59.456	0.005	0.005	0.000	0.000	0.000	0.000
165	B	433	GLY	0	0.079	0.048	59.450	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	434	GLY	0	-0.026	-0.015	61.014	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	435	ILE	0	0.024	0.046	62.904	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	436	LEU	0	-0.035	-0.023	64.272	0.002	0.002	0.000	0.000	0.000	0.000
169	B	437	VAL	0	0.016	0.009	66.452	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	438	SER	0	-0.023	-0.040	68.548	0.001	0.001	0.000	0.000	0.000	0.000
171	B	439	GLY	0	0.033	0.011	71.174	0.000	0.000	0.000	0.000	0.000	0.000
172	B	440	SER	0	0.041	0.014	73.663	0.000	0.000	0.000	0.000	0.000	0.000
173	B	441	THR	0	-0.014	-0.025	76.444	0.000	0.000	0.000	0.000	0.000	0.000
174	B	442	ASP	-1	-0.721	-0.811	79.511	0.029	0.029	0.000	0.000	0.000	0.000
175	B	443	ARG	1	0.870	0.940	80.151	-0.027	-0.027	0.000	0.000	0.000	0.000
176	B	444	THR	0	-0.011	-0.039	78.878	0.001	0.001	0.000	0.000	0.000	0.000
177	B	445	VAL	0	-0.022	-0.022	73.293	0.001	0.001	0.000	0.000	0.000	0.000
178	B	446	ARG	1	0.913	0.971	74.094	-0.031	-0.031	0.000	0.000	0.000	0.000
179	B	447	VAL	0	-0.009	0.007	69.845	0.002	0.002	0.000	0.000	0.000	0.000
180	B	448	TRP	0	-0.020	-0.029	69.248	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	449	ASP	-1	-0.779	-0.896	67.501	0.043	0.043	0.000	0.000	0.000	0.000
182	B	450	ILE	0	-0.024	-0.038	63.230	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	451	LYS	1	0.817	0.899	62.152	-0.046	-0.046	0.000	0.000	0.000	0.000
184	B	452	LYS	1	0.830	0.920	66.264	-0.038	-0.038	0.000	0.000	0.000	0.000
185	B	453	GLY	0	-0.024	0.004	69.230	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	454	CYS	0	-0.019	-0.006	70.649	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	455	CYS	0	-0.051	-0.015	72.223	0.001	0.001	0.000	0.000	0.000	0.000
188	B	456	THR	0	0.039	-0.009	72.001	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	457	HIS	0	0.037	0.029	73.315	0.000	0.000	0.000	0.000	0.000	0.000
190	B	458	VAL	0	0.026	0.009	75.896	0.000	0.000	0.000	0.000	0.000	0.000
191	B	459	PHE	0	-0.057	-0.027	74.015	0.000	0.000	0.000	0.000	0.000	0.000
192	B	460	GLU	-1	-0.852	-0.925	78.849	0.029	0.029	0.000	0.000	0.000	0.000
193	B	461	GLY	0	0.060	0.004	81.769	0.001	0.001	0.000	0.000	0.000	0.000
194	B	462	HIS	0	-0.117	-0.014	77.144	0.001	0.001	0.000	0.000	0.000	0.000
195	B	463	ASN	0	0.030	0.016	81.576	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	464	SER	0	-0.024	-0.032	81.890	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	465	THR	0	-0.017	-0.007	77.177	0.000	0.000	0.000	0.000	0.000	0.000
198	B	466	VAL	0	0.031	0.033	73.777	0.001	0.001	0.000	0.000	0.000	0.000
199	B	467	ARG	1	0.862	0.940	71.353	-0.036	-0.036	0.000	0.000	0.000	0.000
200	B	468	CYS	0	-0.072	-0.020	69.317	0.001	0.001	0.000	0.000	0.000	0.000
201	B	469	LEU	0	0.031	-0.002	67.595	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	470	ASP	-1	-0.821	-0.902	63.531	0.057	0.057	0.000	0.000	0.000	0.000
203	B	471	ILE	0	-0.031	-0.024	63.849	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	472	VAL	0	-0.022	0.014	62.871	0.002	0.002	0.000	0.000	0.000	0.000
205	B	473	GLU	-1	-0.893	-0.958	59.755	0.066	0.066	0.000	0.000	0.000	0.000
206	B	474	TYR	0	-0.008	-0.014	61.922	0.004	0.004	0.000	0.000	0.000	0.000
207	B	475	LYS	1	0.898	0.943	62.712	-0.068	-0.068	0.000	0.000	0.000	0.000
208	B	476	ASN	0	-0.002	0.008	59.596	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	477	ILE	0	0.062	0.040	62.785	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	478	LYS	1	0.873	0.932	60.046	-0.060	-0.060	0.000	0.000	0.000	0.000
211	B	479	TYR	0	0.004	-0.001	65.784	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	480	ILE	0	-0.004	-0.003	67.385	0.001	0.001	0.000	0.000	0.000	0.000
213	B	481	VAL	0	0.009	0.008	68.642	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	482	THR	0	-0.003	-0.034	70.185	0.001	0.001	0.000	0.000	0.000	0.000
215	B	483	GLY	0	0.029	0.006	72.471	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	484	SER	0	0.054	0.029	74.018	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	485	ARG	1	0.922	0.949	77.214	-0.030	-0.030	0.000	0.000	0.000	0.000
218	B	486	ASP	-1	-0.754	-0.864	79.630	0.033	0.033	0.000	0.000	0.000	0.000
219	B	487	ASN	0	-0.023	-0.011	79.417	0.000	0.000	0.000	0.000	0.000	0.000
220	B	488	THR	0	-0.094	-0.052	78.872	0.001	0.001	0.000	0.000	0.000	0.000
221	B	489	LEU	0	0.034	-0.004	72.029	0.000	0.000	0.000	0.000	0.000	0.000
222	B	490	HIS	1	0.834	0.951	75.533	-0.036	-0.036	0.000	0.000	0.000	0.000
223	B	491	VAL	0	0.047	0.026	71.723	0.001	0.001	0.000	0.000	0.000	0.000
224	B	492	TRP	0	0.043	-0.007	72.673	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	493	LYS	1	0.868	0.953	70.986	-0.042	-0.042	0.000	0.000	0.000	0.000
226	B	494	LEU	0	0.004	-0.007	65.859	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	495	PRO	0	-0.056	-0.021	69.475	0.001	0.001	0.000	0.000	0.000	0.000
228	B	496	LYS	1	0.947	0.980	68.168	-0.043	-0.043	0.000	0.000	0.000	0.000
229	B	497	GLU	-1	-0.852	-0.926	64.616	0.050	0.050	0.000	0.000	0.000	0.000
230	B	498	SER	0	0.011	0.013	68.481	0.001	0.001	0.000	0.000	0.000	0.000
231	B	499	SER	0	-0.067	-0.050	68.818	0.002	0.002	0.000	0.000	0.000	0.000
232	B	500	VAL	0	0.074	0.043	70.613	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	501	PRO	0	-0.067	-0.029	69.322	0.000	0.000	0.000	0.000	0.000	0.000
234	B	502	ASP	-1	-0.948	-0.971	70.990	0.035	0.035	0.000	0.000	0.000	0.000
235	B	503	HIS	0	-0.030	-0.026	74.262	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	504	GLY	0	-0.042	-0.029	75.720	0.001	0.001	0.000	0.000	0.000	0.000
237	B	505	GLU	-1	-0.907	-0.932	76.340	0.031	0.031	0.000	0.000	0.000	0.000
238	B	506	GLU	-1	-0.807	-0.912	73.491	0.036	0.036	0.000	0.000	0.000	0.000
239	B	507	HIS	0	-0.070	-0.029	76.801	0.000	0.000	0.000	0.000	0.000	0.000
240	B	508	ASP	-1	-0.885	-0.937	78.982	0.029	0.029	0.000	0.000	0.000	0.000
241	B	509	TYR	0	-0.123	-0.021	74.216	0.000	0.000	0.000	0.000	0.000	0.000
242	B	510	PRO	0	-0.046	-0.035	77.900	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	511	LEU	0	0.056	-0.002	77.500	0.000	0.000	0.000	0.000	0.000	0.000
244	B	512	VAL	0	-0.014	-0.011	79.528	0.001	0.001	0.000	0.000	0.000	0.000
245	B	513	PHE	0	0.005	-0.010	78.782	0.000	0.000	0.000	0.000	0.000	0.000
246	B	514	HIS	0	0.052	0.017	82.839	0.001	0.001	0.000	0.000	0.000	0.000
247	B	515	THR	0	0.036	0.013	85.482	0.000	0.000	0.000	0.000	0.000	0.000
248	B	516	PRO	0	-0.038	-0.024	82.184	0.001	0.001	0.000	0.000	0.000	0.000
249	B	517	GLU	-1	-0.894	-0.960	82.661	0.035	0.035	0.000	0.000	0.000	0.000
250	B	518	GLU	-1	-0.968	-0.959	84.928	0.029	0.029	0.000	0.000	0.000	0.000
251	B	519	ASN	0	0.004	0.008	78.659	0.001	0.001	0.000	0.000	0.000	0.000
252	B	520	PRO	0	0.046	0.037	78.654	0.001	0.001	0.000	0.000	0.000	0.000
253	B	521	TYR	0	-0.039	-0.042	73.971	0.003	0.003	0.000	0.000	0.000	0.000
254	B	522	PHE	0	-0.042	-0.010	75.634	0.001	0.001	0.000	0.000	0.000	0.000
255	B	523	VAL	0	-0.065	-0.017	73.591	0.000	0.000	0.000	0.000	0.000	0.000
256	B	524	GLY	0	0.084	0.028	77.021	0.000	0.000	0.000	0.000	0.000	0.000
257	B	525	VAL	0	-0.080	-0.040	77.687	0.000	0.000	0.000	0.000	0.000	0.000
258	B	526	LEU	0	0.002	0.003	73.363	0.000	0.000	0.000	0.000	0.000	0.000
259	B	527	ARG	1	0.968	0.968	77.682	-0.034	-0.034	0.000	0.000	0.000	0.000
260	B	528	GLY	0	0.048	0.011	78.491	0.001	0.001	0.000	0.000	0.000	0.000
261	B	529	HIS	1	0.782	0.901	73.588	-0.041	-0.041	0.000	0.000	0.000	0.000
262	B	530	MET	0	0.011	0.007	79.053	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	531	ALA	0	-0.002	0.002	79.265	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	532	SER	0	0.023	0.006	76.430	0.001	0.001	0.000	0.000	0.000	0.000
265	B	533	VAL	0	-0.022	-0.005	72.852	0.001	0.001	0.000	0.000	0.000	0.000
266	B	534	ARG	1	0.847	0.949	69.509	-0.038	-0.038	0.000	0.000	0.000	0.000
267	B	535	THR	0	0.024	-0.004	66.986	0.000	0.000	0.000	0.000	0.000	0.000
268	B	536	VAL	0	-0.016	-0.005	67.541	0.000	0.000	0.000	0.000	0.000	0.000
269	B	537	SER	0	-0.004	0.028	61.989	0.001	0.001	0.000	0.000	0.000	0.000
270	B	538	GLY	0	0.028	0.006	63.594	0.000	0.000	0.000	0.000	0.000	0.000
271	B	539	HIS	0	-0.017	-0.003	56.535	0.001	0.001	0.000	0.000	0.000	0.000
272	B	540	GLY	0	0.029	0.023	61.386	0.000	0.000	0.000	0.000	0.000	0.000
273	B	541	ASN	0	-0.024	-0.031	62.406	0.000	0.000	0.000	0.000	0.000	0.000
274	B	542	ILE	0	-0.004	0.023	63.722	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	543	VAL	0	0.020	0.002	64.724	0.001	0.001	0.000	0.000	0.000	0.000
276	B	544	VAL	0	0.013	0.015	65.171	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	545	SER	0	-0.019	0.014	67.643	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	546	GLY	0	0.054	0.005	70.243	0.000	0.000	0.000	0.000	0.000	0.000
279	B	547	SER	0	-0.019	-0.005	71.033	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	548	TYR	0	-0.030	-0.040	73.708	0.000	0.000	0.000	0.000	0.000	0.000
281	B	549	ASP	-1	-0.720	-0.828	76.615	0.037	0.037	0.000	0.000	0.000	0.000
282	B	550	ASN	0	0.014	0.011	74.697	0.000	0.000	0.000	0.000	0.000	0.000
283	B	551	THR	0	-0.027	-0.027	73.747	0.001	0.001	0.000	0.000	0.000	0.000
284	B	552	LEU	0	-0.042	-0.044	67.641	0.000	0.000	0.000	0.000	0.000	0.000
285	B	553	ILE	0	-0.027	0.000	71.471	0.000	0.000	0.000	0.000	0.000	0.000
286	B	554	VAL	0	0.012	0.017	67.073	0.001	0.001	0.000	0.000	0.000	0.000
287	B	555	TRP	0	0.013	-0.026	69.548	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	556	ASP	-1	-0.751	-0.887	68.942	0.057	0.057	0.000	0.000	0.000	0.000
289	B	557	VAL	0	-0.023	-0.028	68.301	-0.002	-0.002	0.000	0.000	0.000	0.000
290	B	558	ALA	0	-0.041	-0.014	68.984	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	559	GLN	0	-0.041	-0.021	71.031	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	560	MET	0	-0.065	-0.008	73.394	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	561	LYS	1	0.982	0.997	74.096	-0.047	-0.047	0.000	0.000	0.000	0.000
294	B	562	CYS	0	-0.053	-0.024	73.610	0.002	0.002	0.000	0.000	0.000	0.000
295	B	563	LEU	0	-0.039	-0.008	68.632	0.000	0.000	0.000	0.000	0.000	0.000
296	B	564	TYR	0	0.060	0.024	67.593	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	565	ILE	0	0.019	-0.001	72.234	0.000	0.000	0.000	0.000	0.000	0.000
298	B	566	LEU	0	-0.026	-0.009	67.534	0.000	0.000	0.000	0.000	0.000	0.000
299	B	567	SER	0	0.043	0.005	71.681	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	568	GLY	0	0.020	-0.012	72.558	0.001	0.001	0.000	0.000	0.000	0.000
301	B	569	HIS	1	0.708	0.855	67.715	-0.045	-0.045	0.000	0.000	0.000	0.000
302	B	570	THR	0	0.012	0.000	72.794	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	571	ASP	-1	-0.799	-0.892	74.272	0.032	0.032	0.000	0.000	0.000	0.000
304	B	572	ARG	1	0.883	0.936	74.014	-0.030	-0.030	0.000	0.000	0.000	0.000
305	B	573	ILE	0	-0.041	0.003	69.164	0.001	0.001	0.000	0.000	0.000	0.000
306	B	574	TYR	0	-0.009	-0.024	68.845	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	575	SER	0	-0.036	-0.020	64.111	0.001	0.001	0.000	0.000	0.000	0.000
308	B	576	THR	0	-0.035	-0.035	64.511	0.000	0.000	0.000	0.000	0.000	0.000
309	B	577	ILE	0	0.004	0.006	58.200	0.000	0.000	0.000	0.000	0.000	0.000
310	B	578	TYR	0	0.006	-0.003	61.387	0.001	0.001	0.000	0.000	0.000	0.000
311	B	579	ASP	-1	-0.812	-0.901	55.391	0.081	0.081	0.000	0.000	0.000	0.000
312	B	580	HIS	0	0.026	-0.001	54.560	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	581	GLU	-1	-1.048	-1.013	49.776	0.101	0.101	0.000	0.000	0.000	0.000
314	B	582	ARG	1	0.865	0.919	49.881	-0.087	-0.087	0.000	0.000	0.000	0.000
315	B	583	LYS	1	0.914	0.983	55.463	-0.073	-0.073	0.000	0.000	0.000	0.000
316	B	584	ARG	1	0.914	0.948	54.583	-0.081	-0.081	0.000	0.000	0.000	0.000
317	B	585	CYS	0	-0.044	0.001	60.391	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	586	ILE	0	0.033	0.030	57.587	0.000	0.000	0.000	0.000	0.000	0.000
319	B	587	SER	0	0.016	0.033	62.219	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	588	ALA	0	0.028	0.008	64.087	0.000	0.000	0.000	0.000	0.000	0.000
321	B	589	SER	0	0.031	0.008	66.034	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	590	MET	0	0.015	-0.004	69.194	0.000	0.000	0.000	0.000	0.000	0.000
323	B	591	ASP	-1	-0.692	-0.797	70.182	0.040	0.040	0.000	0.000	0.000	0.000
324	B	592	THR	0	-0.077	-0.034	68.098	0.000	0.000	0.000	0.000	0.000	0.000
325	B	593	THR	0	-0.079	-0.058	66.269	0.002	0.002	0.000	0.000	0.000	0.000
326	B	594	ILE	0	-0.021	-0.029	60.843	0.000	0.000	0.000	0.000	0.000	0.000
327	B	595	ARG	1	0.894	0.970	64.046	-0.046	-0.046	0.000	0.000	0.000	0.000
328	B	596	ILE	0	-0.009	0.000	59.233	0.000	0.000	0.000	0.000	0.000	0.000
329	B	597	TRP	0	0.009	-0.023	62.396	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	598	ASP	-1	-0.773	-0.902	62.018	0.071	0.071	0.000	0.000	0.000	0.000
331	B	599	LEU	0	-0.077	-0.049	62.422	-0.003	-0.003	0.000	0.000	0.000	0.000
332	B	600	GLU	-1	-0.922	-0.966	60.440	0.074	0.074	0.000	0.000	0.000	0.000
333	B	605	ASN	0	-0.006	-0.019	64.083	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	606	GLY	0	-0.027	-0.002	66.579	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	607	GLU	-1	-0.935	-0.950	66.270	0.050	0.050	0.000	0.000	0.000	0.000
336	B	608	LEU	0	-0.085	-0.038	65.774	0.001	0.001	0.000	0.000	0.000	0.000
337	B	625	MET	0	-0.036	0.001	58.325	0.001	0.001	0.000	0.000	0.000	0.000
338	B	626	TYR	0	0.024	-0.003	57.700	0.001	0.001	0.000	0.000	0.000	0.000
339	B	627	THR	0	0.001	-0.003	62.640	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	628	LEU	0	-0.028	-0.012	58.673	0.000	0.000	0.000	0.000	0.000	0.000
341	B	629	GLN	0	0.052	0.027	62.269	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	630	GLY	0	-0.025	-0.030	60.940	0.000	0.000	0.000	0.000	0.000	0.000
343	B	631	HIS	1	0.768	0.866	60.645	-0.046	-0.046	0.000	0.000	0.000	0.000
344	B	632	THR	0	0.031	0.029	64.489	0.000	0.000	0.000	0.000	0.000	0.000
345	B	633	ALA	0	0.071	0.034	67.516	-0.002	-0.002	0.000	0.000	0.000	0.000
346	B	634	LEU	0	0.013	0.005	68.151	0.002	0.002	0.000	0.000	0.000	0.000
347	B	635	VAL	0	0.002	0.007	63.618	0.000	0.000	0.000	0.000	0.000	0.000
348	B	636	GLY	0	0.014	-0.008	65.916	0.000	0.000	0.000	0.000	0.000	0.000
349	B	637	LEU	0	-0.050	-0.007	61.654	0.001	0.001	0.000	0.000	0.000	0.000
350	B	638	LEU	0	0.015	-0.004	59.904	0.001	0.001	0.000	0.000	0.000	0.000
351	B	639	ARG	1	0.925	0.967	55.473	-0.056	-0.056	0.000	0.000	0.000	0.000
352	B	640	LEU	0	0.016	0.013	53.329	0.000	0.000	0.000	0.000	0.000	0.000
353	B	641	SER	0	-0.050	-0.022	48.588	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	642	ASP	-1	-0.853	-0.938	46.304	0.103	0.103	0.000	0.000	0.000	0.000
355	B	643	LYS	1	0.892	0.950	42.420	-0.107	-0.107	0.000	0.000	0.000	0.000
356	B	644	PHE	0	-0.024	-0.008	46.119	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	645	LEU	0	0.034	0.032	50.767	-0.001	-0.001	0.000	0.000	0.000	0.000
358	B	646	VAL	0	-0.028	-0.018	52.983	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	647	SER	0	0.014	0.025	55.783	-0.002	-0.002	0.000	0.000	0.000	0.000
360	B	648	ALA	0	0.021	0.010	59.051	0.000	0.000	0.000	0.000	0.000	0.000
361	B	649	ALA	0	-0.022	-0.013	61.259	0.000	0.000	0.000	0.000	0.000	0.000
362	B	650	ALA	0	0.015	-0.007	64.700	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	651	ASP	-1	-0.719	-0.831	65.065	0.036	0.036	0.000	0.000	0.000	0.000
364	B	652	GLY	0	0.067	0.046	63.595	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	653	SER	0	-0.082	-0.058	60.803	0.002	0.002	0.000	0.000	0.000	0.000
366	B	654	ILE	0	0.016	-0.014	55.947	0.001	0.001	0.000	0.000	0.000	0.000
367	B	655	ARG	1	0.858	0.921	56.295	-0.047	-0.047	0.000	0.000	0.000	0.000
368	B	656	GLY	0	0.051	0.023	52.701	0.001	0.001	0.000	0.000	0.000	0.000
369	B	657	TRP	0	-0.049	-0.039	53.357	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	658	ASP	-1	-0.850	-0.916	48.298	0.095	0.095	0.000	0.000	0.000	0.000
371	B	659	ALA	0	-0.042	-0.024	50.350	-0.003	-0.003	0.000	0.000	0.000	0.000
372	B	660	ASN	0	-0.047	-0.022	49.368	-0.003	-0.003	0.000	0.000	0.000	0.000
373	B	661	ASP	-1	-0.801	-0.909	50.208	0.086	0.086	0.000	0.000	0.000	0.000
374	B	662	TYR	0	-0.005	0.001	53.185	-0.003	-0.003	0.000	0.000	0.000	0.000
375	B	663	SER	0	-0.006	0.012	50.709	-0.004	-0.004	0.000	0.000	0.000	0.000
376	B	664	ARG	1	0.899	0.926	52.633	-0.053	-0.053	0.000	0.000	0.000	0.000
377	B	665	LYS	1	0.909	0.963	45.851	-0.088	-0.088	0.000	0.000	0.000	0.000
378	B	666	PHE	0	0.028	0.018	49.324	0.000	0.000	0.000	0.000	0.000	0.000
379	B	667	SER	0	-0.030	-0.026	51.643	-0.001	-0.001	0.000	0.000	0.000	0.000
380	B	668	TYR	0	-0.050	-0.010	49.335	0.001	0.001	0.000	0.000	0.000	0.000
381	B	669	HIS	0	0.024	-0.008	56.020	0.001	0.001	0.000	0.000	0.000	0.000
382	B	670	HIS	0	0.016	0.044	58.568	0.002	0.002	0.000	0.000	0.000	0.000
383	B	671	THR	0	0.035	0.003	58.907	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	672	ASN	0	0.000	0.018	61.640	0.000	0.000	0.000	0.000	0.000	0.000
385	B	673	LEU	0	-0.034	-0.014	64.114	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	674	SER	0	-0.008	0.010	65.158	0.000	0.000	0.000	0.000	0.000	0.000
387	B	675	ALA	0	0.009	-0.006	65.279	0.002	0.002	0.000	0.000	0.000	0.000
388	B	676	ILE	0	-0.072	-0.026	60.750	0.000	0.000	0.000	0.000	0.000	0.000
389	B	677	THR	0	-0.019	-0.034	63.849	0.001	0.001	0.000	0.000	0.000	0.000
390	B	678	THR	0	-0.005	-0.001	60.070	0.002	0.002	0.000	0.000	0.000	0.000
391	B	679	PHE	0	-0.046	-0.032	55.636	0.000	0.000	0.000	0.000	0.000	0.000
392	B	680	TYR	0	-0.040	-0.011	52.333	0.000	0.000	0.000	0.000	0.000	0.000
393	B	681	VAL	0	-0.005	-0.014	50.626	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	682	SER	0	0.023	0.020	46.815	0.002	0.002	0.000	0.000	0.000	0.000
395	B	683	ASP	-1	-0.735	-0.888	44.279	0.098	0.098	0.000	0.000	0.000	0.000
396	B	684	ASN	0	-0.036	-0.020	41.159	0.002	0.002	0.000	0.000	0.000	0.000
397	B	685	ILE	0	0.012	0.018	44.486	-0.002	-0.002	0.000	0.000	0.000	0.000
398	B	686	LEU	0	0.024	0.028	47.520	0.001	0.001	0.000	0.000	0.000	0.000
399	B	687	VAL	0	0.003	0.009	51.144	-0.002	-0.002	0.000	0.000	0.000	0.000
400	B	688	SER	0	-0.035	-0.053	53.622	0.002	0.002	0.000	0.000	0.000	0.000
401	B	689	GLY	0	0.014	-0.003	57.136	-0.001	-0.001	0.000	0.000	0.000	0.000
402	B	690	SER	0	0.009	0.009	60.416	0.001	0.001	0.000	0.000	0.000	0.000
403	B	691	GLU	-1	-0.840	-0.907	63.762	0.023	0.023	0.000	0.000	0.000	0.000
404	B	692	ASN	0	-0.012	-0.009	64.750	0.000	0.000	0.000	0.000	0.000	0.000
405	B	693	GLN	0	-0.058	-0.026	60.085	0.001	0.001	0.000	0.000	0.000	0.000
406	B	694	PHE	0	0.047	0.009	54.711	0.002	0.002	0.000	0.000	0.000	0.000
407	B	695	ASN	0	-0.047	-0.020	54.554	-0.002	-0.002	0.000	0.000	0.000	0.000
408	B	696	ILE	0	0.041	0.022	48.874	0.003	0.003	0.000	0.000	0.000	0.000
409	B	697	TYR	0	0.006	-0.012	49.469	-0.002	-0.002	0.000	0.000	0.000	0.000
410	B	698	ASN	0	0.029	0.010	41.592	0.007	0.007	0.000	0.000	0.000	0.000
411	B	699	LEU	0	-0.007	-0.005	45.933	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	700	ARG	1	0.741	0.862	36.719	-0.116	-0.116	0.000	0.000	0.000	0.000
413	B	701	SER	0	-0.029	-0.020	41.910	-0.001	-0.001	0.000	0.000	0.000	0.000
414	B	702	GLY	0	0.059	0.028	43.247	-0.003	-0.003	0.000	0.000	0.000	0.000
415	B	703	LYS	1	0.919	0.963	43.795	-0.050	-0.050	0.000	0.000	0.000	0.000
416	B	704	LEU	0	0.004	0.004	47.546	0.003	0.003	0.000	0.000	0.000	0.000
417	B	705	VAL	0	-0.070	-0.032	45.580	-0.001	-0.001	0.000	0.000	0.000	0.000
418	B	706	HIS	0	0.002	-0.005	46.981	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	707	ALA	0	0.034	0.011	51.196	0.002	0.002	0.000	0.000	0.000	0.000
420	B	708	ASN	0	-0.023	-0.015	54.416	-0.002	-0.002	0.000	0.000	0.000	0.000
421	B	709	ILE	0	0.021	0.013	50.796	-0.002	-0.002	0.000	0.000	0.000	0.000
422	B	710	LEU	0	-0.014	-0.010	55.235	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	711	LYS	1	0.940	0.972	58.732	-0.018	-0.018	0.000	0.000	0.000	0.000
424	B	712	ASP	-1	-0.882	-0.924	60.518	0.021	0.021	0.000	0.000	0.000	0.000
425	B	713	ALA	0	-0.015	0.006	62.610	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	714	ASP	-1	-0.760	-0.881	64.265	0.020	0.020	0.000	0.000	0.000	0.000
427	B	715	GLN	0	-0.037	-0.027	66.253	0.002	0.002	0.000	0.000	0.000	0.000
428	B	716	ILE	0	-0.026	-0.003	60.261	0.001	0.001	0.000	0.000	0.000	0.000
429	B	717	TRP	0	0.005	0.018	63.654	0.002	0.002	0.000	0.000	0.000	0.000
430	B	718	SER	0	-0.020	-0.023	62.201	0.002	0.002	0.000	0.000	0.000	0.000
431	B	719	VAL	0	0.004	0.021	56.010	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	720	ASN	0	-0.005	-0.011	55.172	0.004	0.004	0.000	0.000	0.000	0.000
433	B	721	PHE	0	0.010	0.011	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
434	B	722	LYS	1	0.994	0.995	48.674	-0.069	-0.069	0.000	0.000	0.000	0.000
435	B	723	GLY	0	-0.007	0.003	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	724	LYS	1	0.949	0.973	45.130	-0.059	-0.059	0.000	0.000	0.000	0.000
437	B	725	THR	0	0.011	0.023	46.706	-0.005	-0.005	0.000	0.000	0.000	0.000
438	B	726	LEU	0	-0.017	-0.002	50.498	0.003	0.003	0.000	0.000	0.000	0.000
439	B	727	VAL	0	-0.018	-0.008	52.835	-0.003	-0.003	0.000	0.000	0.000	0.000
440	B	728	ALA	0	0.015	-0.009	56.599	0.002	0.002	0.000	0.000	0.000	0.000
441	B	729	ALA	0	-0.004	0.024	59.552	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	730	VAL	0	-0.017	-0.017	61.841	0.001	0.001	0.000	0.000	0.000	0.000
443	B	731	GLU	-1	-0.879	-0.948	64.765	0.023	0.023	0.000	0.000	0.000	0.000
444	B	732	LYS	1	0.901	0.952	65.501	-0.017	-0.017	0.000	0.000	0.000	0.000
445	B	733	ASP	-1	-0.868	-0.929	68.561	0.016	0.016	0.000	0.000	0.000	0.000
446	B	734	GLY	0	0.002	0.009	71.963	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	735	GLN	0	-0.043	-0.029	71.158	0.000	0.000	0.000	0.000	0.000	0.000
448	B	736	SER	0	0.033	0.027	68.632	0.001	0.001	0.000	0.000	0.000	0.000
449	B	737	PHE	0	-0.047	-0.020	64.686	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	738	LEU	0	-0.034	-0.012	60.552	0.002	0.002	0.000	0.000	0.000	0.000
451	B	739	GLU	-1	-0.764	-0.850	58.651	0.026	0.026	0.000	0.000	0.000	0.000
452	B	740	ILE	0	-0.032	-0.027	54.406	0.003	0.003	0.000	0.000	0.000	0.000
453	B	741	LEU	0	0.005	-0.006	52.162	-0.002	-0.002	0.000	0.000	0.000	0.000
454	B	742	ASP	-1	-0.843	-0.921	48.079	0.053	0.053	0.000	0.000	0.000	0.000
455	B	743	PHE	0	0.033	-0.010	45.390	-0.002	-0.002	0.000	0.000	0.000	0.000
456	B	744	SER	0	-0.055	-0.029	43.247	0.003	0.003	0.000	0.000	0.000	0.000

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