FMO DATABASE

FMODB ID: KGQY3

Calculation Name: 5NGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NGK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A2J3

Base Structure: X-ray

Registration Date: 2023-09-23

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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9078976.855027
FMO2-HF: Nuclear repulsion	8896630.121961
FMO2-HF: Total energy	-182346.733066
FMO2-MP2: Total energy	-182876.55364

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(A:36:THR)

Summations of interaction energy for fragment #1(A:36:THR)

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.
-0.889	1.362	0.151	-0.773	-1.63	-0.001

Interaction energy analysis for fragmet #1(A:36:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.038

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	A	38	ASP	-1	-0.857	-0.910	3.444	-1.697	-0.123	-0.010	-0.602	-0.962	-0.001
4	A	39	VAL	0	-0.047	-0.017	6.080	0.504	0.504	0.000	0.000	0.000	0.000
5	A	40	ALA	0	-0.005	0.002	5.253	0.333	0.333	0.000	0.000	0.000	0.000
6	A	41	ILE	0	0.000	-0.009	6.118	-0.592	-0.592	0.000	0.000	0.000	0.000
7	A	42	TYR	0	0.010	0.011	8.447	0.724	0.724	0.000	0.000	0.000	0.000
8	A	43	THR	0	0.002	-0.009	11.302	-0.331	-0.331	0.000	0.000	0.000	0.000
9	A	44	THR	0	-0.006	-0.009	14.067	0.086	0.086	0.000	0.000	0.000	0.000
10	A	45	THR	0	-0.031	-0.025	17.436	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	46	SER	0	0.017	0.006	20.119	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	47	SER	0	-0.033	-0.027	22.706	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	48	LEU	0	0.036	0.020	20.309	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	49	THR	0	-0.056	-0.002	18.924	0.037	0.037	0.000	0.000	0.000	0.000
15	A	50	ARG	1	0.866	0.932	13.234	-0.710	-0.710	0.000	0.000	0.000	0.000
16	A	51	ASP	-1	-0.810	-0.906	15.390	0.627	0.627	0.000	0.000	0.000	0.000
17	A	52	LEU	0	0.041	0.016	14.474	0.078	0.078	0.000	0.000	0.000	0.000
18	A	53	THR	0	-0.055	-0.019	10.468	0.088	0.088	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.959	0.971	6.813	-3.157	-3.157	0.000	0.000	0.000	0.000
20	A	55	ASP	-1	-0.830	-0.897	6.025	1.794	1.794	0.000	0.000	0.000	0.000
21	A	56	ALA	0	-0.046	-0.026	3.194	0.344	0.940	0.162	-0.168	-0.591	0.000
22	A	57	VAL	0	-0.001	0.014	5.306	-0.736	-0.655	-0.001	-0.003	-0.077	0.000
23	A	58	ASN	0	-0.012	-0.010	6.346	-1.045	-1.045	0.000	0.000	0.000	0.000
24	A	59	PHE	0	-0.026	-0.027	8.765	0.323	0.323	0.000	0.000	0.000	0.000
25	A	60	SER	0	-0.052	-0.036	11.830	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	61	PRO	0	-0.042	-0.028	14.549	0.057	0.057	0.000	0.000	0.000	0.000
27	A	62	LYS	1	0.954	1.000	17.300	0.365	0.365	0.000	0.000	0.000	0.000
28	A	63	ASP	-1	-0.863	-0.983	20.434	-0.207	-0.207	0.000	0.000	0.000	0.000
29	A	64	ASN	0	-0.020	-0.032	21.075	0.040	0.040	0.000	0.000	0.000	0.000
30	A	65	LEU	0	-0.059	0.010	22.293	0.019	0.019	0.000	0.000	0.000	0.000
31	A	66	ALA	0	0.025	-0.006	21.917	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	67	PRO	0	-0.038	-0.005	23.315	0.012	0.012	0.000	0.000	0.000	0.000
33	A	68	THR	0	-0.044	-0.041	22.464	0.007	0.007	0.000	0.000	0.000	0.000
34	A	69	THR	0	0.049	0.030	21.382	0.009	0.009	0.000	0.000	0.000	0.000
35	A	70	ILE	0	-0.024	0.005	20.618	0.006	0.006	0.000	0.000	0.000	0.000
36	A	71	THR	0	-0.005	-0.016	20.674	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	72	LEU	0	-0.015	-0.013	17.942	0.021	0.021	0.000	0.000	0.000	0.000
38	A	73	ASN	0	0.019	0.002	22.016	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	74	PRO	0	-0.005	-0.018	21.487	0.013	0.013	0.000	0.000	0.000	0.000
40	A	75	ALA	0	-0.022	0.002	24.204	0.004	0.004	0.000	0.000	0.000	0.000
41	A	76	GLU	-1	-0.972	-0.978	27.667	0.026	0.026	0.000	0.000	0.000	0.000
42	A	77	GLN	0	-0.016	-0.007	25.231	0.011	0.011	0.000	0.000	0.000	0.000
43	A	78	TYR	0	-0.028	-0.015	27.264	0.002	0.002	0.000	0.000	0.000	0.000
44	A	79	GLN	0	0.007	0.009	27.963	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	80	THR	0	-0.010	-0.005	25.663	0.001	0.001	0.000	0.000	0.000	0.000
46	A	81	MET	0	-0.065	-0.021	23.017	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	82	ASP	-1	-0.867	-0.939	24.523	0.134	0.134	0.000	0.000	0.000	0.000
48	A	83	GLY	0	0.049	0.011	23.298	0.007	0.007	0.000	0.000	0.000	0.000
49	A	84	PHE	0	-0.012	-0.016	20.886	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	85	GLY	0	0.029	0.011	23.472	0.025	0.025	0.000	0.000	0.000	0.000
51	A	86	ALA	0	0.002	0.006	25.206	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	87	ALA	0	0.021	0.013	28.137	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	88	ILE	0	-0.048	-0.016	28.413	0.014	0.014	0.000	0.000	0.000	0.000
54	A	89	THR	0	0.022	-0.006	32.294	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	90	GLY	0	0.109	0.049	35.389	0.007	0.007	0.000	0.000	0.000	0.000
56	A	91	SER	0	-0.055	-0.065	36.727	0.002	0.002	0.000	0.000	0.000	0.000
57	A	92	THR	0	-0.001	0.008	30.791	0.012	0.012	0.000	0.000	0.000	0.000
58	A	93	CYS	0	-0.062	-0.016	32.917	0.012	0.012	0.000	0.000	0.000	0.000
59	A	94	TYR	0	0.025	0.007	34.413	0.001	0.001	0.000	0.000	0.000	0.000
60	A	95	ASN	0	-0.023	-0.022	33.127	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	96	LEU	0	0.014	-0.008	28.181	0.008	0.008	0.000	0.000	0.000	0.000
62	A	97	LEU	0	-0.039	-0.027	31.743	0.007	0.007	0.000	0.000	0.000	0.000
63	A	98	LEU	0	-0.027	0.009	34.423	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	99	MET	0	-0.045	0.019	26.650	0.003	0.003	0.000	0.000	0.000	0.000
65	A	100	LYS	1	0.895	0.943	29.333	-0.258	-0.258	0.000	0.000	0.000	0.000
66	A	101	PRO	0	0.026	0.006	29.507	0.017	0.017	0.000	0.000	0.000	0.000
67	A	102	ALA	0	0.019	0.010	25.619	0.012	0.012	0.000	0.000	0.000	0.000
68	A	103	ASP	-1	-0.875	-0.931	24.921	0.345	0.345	0.000	0.000	0.000	0.000
69	A	104	ARG	1	0.892	0.944	25.179	-0.203	-0.203	0.000	0.000	0.000	0.000
70	A	105	HIS	0	-0.047	-0.042	23.027	0.032	0.032	0.000	0.000	0.000	0.000
71	A	106	ALA	0	-0.002	0.005	20.864	0.026	0.026	0.000	0.000	0.000	0.000
72	A	107	PHE	0	0.069	0.040	20.714	0.048	0.048	0.000	0.000	0.000	0.000
73	A	108	LEU	0	0.004	-0.002	22.125	0.025	0.025	0.000	0.000	0.000	0.000
74	A	109	THR	0	-0.001	-0.009	17.818	0.002	0.002	0.000	0.000	0.000	0.000
75	A	110	GLU	-1	-0.942	-0.983	16.995	0.717	0.717	0.000	0.000	0.000	0.000
76	A	111	THR	0	-0.024	0.021	17.529	0.068	0.068	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.015	-0.012	19.720	0.004	0.004	0.000	0.000	0.000	0.000
78	A	113	SER	0	0.014	0.024	16.523	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	114	ASP	-1	-0.911	-0.967	14.313	0.565	0.565	0.000	0.000	0.000	0.000
80	A	115	LYS	1	0.851	0.919	11.921	-0.404	-0.404	0.000	0.000	0.000	0.000
81	A	116	ASP	-1	-0.933	-0.971	11.445	0.873	0.873	0.000	0.000	0.000	0.000
82	A	117	GLY	0	0.002	0.002	13.731	0.037	0.037	0.000	0.000	0.000	0.000
83	A	118	PHE	0	-0.057	-0.037	13.459	0.105	0.105	0.000	0.000	0.000	0.000
84	A	119	GLY	0	0.017	0.032	15.810	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	120	PHE	0	-0.029	-0.022	17.768	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	121	SER	0	0.032	-0.001	21.168	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	122	TYR	0	-0.049	-0.029	22.946	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	123	ILE	0	-0.024	0.006	26.623	0.018	0.018	0.000	0.000	0.000	0.000
89	A	124	ARG	1	0.838	0.916	29.196	-0.169	-0.169	0.000	0.000	0.000	0.000
90	A	125	ILE	0	-0.015	-0.014	32.748	0.008	0.008	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.005	-0.018	35.653	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.063	-0.019	39.388	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	128	GLY	0	-0.017	-0.013	42.134	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	129	CYS	0	-0.042	0.019	42.425	0.005	0.005	0.000	0.000	0.000	0.000
95	A	130	SER	0	0.038	0.006	39.851	0.002	0.002	0.000	0.000	0.000	0.000
96	A	131	ASP	-1	-0.812	-0.925	41.047	0.136	0.136	0.000	0.000	0.000	0.000
97	A	132	PHE	0	-0.045	-0.029	37.923	0.004	0.004	0.000	0.000	0.000	0.000
98	A	133	SER	0	-0.007	-0.002	39.159	0.007	0.007	0.000	0.000	0.000	0.000
99	A	134	LEU	0	-0.056	-0.044	40.332	0.000	0.000	0.000	0.000	0.000	0.000
100	A	135	SER	0	-0.086	-0.049	43.677	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	136	GLU	-1	-0.777	-0.880	46.003	0.108	0.108	0.000	0.000	0.000	0.000
102	A	137	TYR	0	-0.081	-0.086	42.898	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	138	THR	0	-0.018	-0.044	47.394	0.002	0.002	0.000	0.000	0.000	0.000
104	A	139	CYS	0	0.010	0.000	45.506	0.001	0.001	0.000	0.000	0.000	0.000
105	A	140	CYS	0	-0.026	-0.008	48.273	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	141	ASP	-1	-0.753	-0.847	51.752	0.079	0.079	0.000	0.000	0.000	0.000
107	A	142	THR	0	-0.063	-0.019	53.974	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	143	LYS	1	0.936	0.962	56.640	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	144	GLY	0	0.029	0.025	57.876	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	145	ILE	0	0.025	-0.002	51.491	0.002	0.002	0.000	0.000	0.000	0.000
111	A	146	GLU	-1	-0.905	-0.970	53.753	0.053	0.053	0.000	0.000	0.000	0.000
112	A	147	ASN	0	-0.080	-0.032	55.005	0.000	0.000	0.000	0.000	0.000	0.000
113	A	148	PHE	0	-0.059	-0.009	45.429	0.003	0.003	0.000	0.000	0.000	0.000
114	A	149	ALA	0	0.003	-0.015	48.357	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	150	LEU	0	-0.002	0.014	41.598	0.001	0.001	0.000	0.000	0.000	0.000
116	A	151	GLN	0	-0.043	-0.031	45.027	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	152	SER	0	0.008	-0.001	44.386	0.003	0.003	0.000	0.000	0.000	0.000
118	A	153	GLU	-1	-0.690	-0.817	40.753	0.139	0.139	0.000	0.000	0.000	0.000
119	A	154	GLU	-1	-0.772	-0.861	39.931	0.120	0.120	0.000	0.000	0.000	0.000
120	A	155	LYS	1	0.925	0.951	39.424	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.901	-0.947	40.176	0.115	0.115	0.000	0.000	0.000	0.000
122	A	157	TYR	0	-0.042	-0.018	37.511	0.009	0.009	0.000	0.000	0.000	0.000
123	A	158	ILE	0	0.033	-0.006	35.377	0.010	0.010	0.000	0.000	0.000	0.000
124	A	159	LEU	0	-0.031	-0.017	34.639	0.009	0.009	0.000	0.000	0.000	0.000
125	A	160	PRO	0	-0.049	-0.021	34.246	0.006	0.006	0.000	0.000	0.000	0.000
126	A	161	ILE	0	0.039	0.029	30.174	0.011	0.011	0.000	0.000	0.000	0.000
127	A	162	LEU	0	0.013	-0.005	30.025	0.016	0.016	0.000	0.000	0.000	0.000
128	A	163	LYS	1	0.872	0.947	29.715	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	164	GLU	-1	-0.828	-0.897	26.919	0.259	0.259	0.000	0.000	0.000	0.000
130	A	165	ILE	0	-0.008	-0.009	25.148	0.018	0.018	0.000	0.000	0.000	0.000
131	A	166	LEU	0	-0.013	-0.008	24.838	0.016	0.016	0.000	0.000	0.000	0.000
132	A	167	ALA	0	-0.041	-0.014	25.515	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	168	ILE	0	-0.062	-0.015	20.235	0.007	0.007	0.000	0.000	0.000	0.000
134	A	169	ASN	0	-0.067	-0.042	20.651	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	170	PRO	0	0.048	0.016	22.010	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	171	SER	0	-0.076	-0.022	22.769	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	172	ILE	0	-0.042	0.002	24.483	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	173	LYS	1	0.850	0.933	25.561	-0.193	-0.193	0.000	0.000	0.000	0.000
139	A	174	VAL	0	0.055	0.021	28.386	0.014	0.014	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.035	-0.015	31.482	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	176	ALA	0	0.018	0.009	34.103	0.008	0.008	0.000	0.000	0.000	0.000
142	A	177	ALA	0	0.049	0.018	37.345	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	178	PRO	0	-0.015	0.029	40.530	0.005	0.005	0.000	0.000	0.000	0.000
144	A	179	TRP	0	0.069	0.025	38.042	0.000	0.000	0.000	0.000	0.000	0.000
145	A	180	THR	0	-0.020	-0.011	44.793	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	181	CYS	0	-0.020	0.023	48.023	0.001	0.001	0.000	0.000	0.000	0.000
147	A	182	PRO	0	0.052	0.018	50.255	0.000	0.000	0.000	0.000	0.000	0.000
148	A	183	LYS	1	0.908	0.952	52.733	-0.074	-0.074	0.000	0.000	0.000	0.000
149	A	184	TRP	0	-0.055	-0.040	55.068	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	185	MET	0	-0.049	-0.005	52.811	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.843	0.937	51.891	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	187	VAL	0	-0.064	-0.018	57.211	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	188	LYS	1	0.899	0.951	58.685	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	189	SER	0	0.023	0.009	59.386	0.001	0.001	0.000	0.000	0.000	0.000
155	A	190	LEU	0	0.002	0.006	57.650	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	191	THR	0	-0.018	-0.001	61.278	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	192	ASP	-1	-0.879	-0.919	63.758	0.046	0.046	0.000	0.000	0.000	0.000
158	A	193	ARG	1	0.921	0.948	62.550	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	194	THR	0	-0.001	-0.020	64.426	0.000	0.000	0.000	0.000	0.000	0.000
160	A	195	PRO	0	0.001	-0.012	61.954	0.002	0.002	0.000	0.000	0.000	0.000
161	A	196	LEU	0	-0.024	-0.008	56.952	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	197	ASP	-1	-0.868	-0.923	58.411	0.066	0.066	0.000	0.000	0.000	0.000
163	A	198	SER	0	-0.015	-0.027	55.440	0.001	0.001	0.000	0.000	0.000	0.000
164	A	199	TRP	0	0.076	0.019	50.784	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	200	THR	0	-0.007	0.031	50.090	0.001	0.001	0.000	0.000	0.000	0.000
166	A	201	ASN	0	0.044	0.036	51.856	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	202	GLY	0	0.024	0.007	53.771	0.000	0.000	0.000	0.000	0.000	0.000
168	A	203	GLN	0	-0.025	-0.026	54.342	0.001	0.001	0.000	0.000	0.000	0.000
169	A	204	LEU	0	0.042	0.022	51.758	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	205	ASN	0	-0.004	-0.013	55.087	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	206	PRO	0	0.031	-0.003	57.461	0.000	0.000	0.000	0.000	0.000	0.000
172	A	207	ASP	-1	-0.928	-0.947	58.426	0.044	0.044	0.000	0.000	0.000	0.000
173	A	208	TYR	0	-0.052	-0.036	56.204	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	209	TYR	0	0.034	0.029	53.954	0.002	0.002	0.000	0.000	0.000	0.000
175	A	210	GLN	0	0.006	-0.021	53.119	0.003	0.003	0.000	0.000	0.000	0.000
176	A	211	ASP	-1	-0.832	-0.915	53.366	0.053	0.053	0.000	0.000	0.000	0.000
177	A	212	TYR	0	0.005	-0.013	47.812	0.003	0.003	0.000	0.000	0.000	0.000
178	A	213	ALA	0	0.002	0.004	48.962	0.004	0.004	0.000	0.000	0.000	0.000
179	A	214	THR	0	-0.027	-0.037	48.488	0.001	0.001	0.000	0.000	0.000	0.000
180	A	215	TYR	0	0.004	0.013	46.502	0.001	0.001	0.000	0.000	0.000	0.000
181	A	216	PHE	0	0.024	0.008	43.116	0.003	0.003	0.000	0.000	0.000	0.000
182	A	217	VAL	0	-0.025	0.004	44.129	0.004	0.004	0.000	0.000	0.000	0.000
183	A	218	LYS	1	0.947	0.971	44.662	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	219	TRP	0	0.060	0.029	37.946	0.000	0.000	0.000	0.000	0.000	0.000
185	A	220	ILE	0	0.011	0.000	39.143	0.004	0.004	0.000	0.000	0.000	0.000
186	A	221	GLN	0	-0.039	-0.029	40.154	0.002	0.002	0.000	0.000	0.000	0.000
187	A	222	ALA	0	-0.019	-0.009	41.946	0.000	0.000	0.000	0.000	0.000	0.000
188	A	223	PHE	0	0.030	0.006	36.245	0.003	0.003	0.000	0.000	0.000	0.000
189	A	224	LYS	1	0.862	0.938	35.021	-0.087	-0.087	0.000	0.000	0.000	0.000
190	A	225	ALA	0	-0.061	-0.031	37.969	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.914	-0.954	37.354	0.103	0.103	0.000	0.000	0.000	0.000
192	A	227	GLY	0	-0.056	-0.032	34.426	0.007	0.007	0.000	0.000	0.000	0.000
193	A	228	ILE	0	-0.036	-0.018	32.650	0.008	0.008	0.000	0.000	0.000	0.000
194	A	229	ASP	-1	-0.843	-0.910	31.971	0.098	0.098	0.000	0.000	0.000	0.000
195	A	230	ILE	0	-0.017	-0.005	32.911	0.010	0.010	0.000	0.000	0.000	0.000
196	A	231	TYR	0	-0.021	-0.003	30.767	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	232	ALA	0	-0.024	-0.030	33.514	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	233	VAL	0	0.015	0.009	35.925	0.005	0.005	0.000	0.000	0.000	0.000
199	A	234	THR	0	-0.027	-0.014	38.368	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	235	PRO	0	-0.025	-0.033	40.877	0.000	0.000	0.000	0.000	0.000	0.000
201	A	236	GLN	0	-0.036	-0.045	43.589	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	237	ASN	0	0.061	0.048	40.309	0.005	0.005	0.000	0.000	0.000	0.000
203	A	238	GLU	-1	-0.881	-0.930	40.637	0.122	0.122	0.000	0.000	0.000	0.000
204	A	239	PRO	0	0.006	0.023	43.639	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	240	LEU	0	-0.022	-0.005	46.538	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	241	ASN	0	0.016	0.008	45.197	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	242	ARG	1	0.877	0.931	48.224	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	243	GLY	0	-0.004	0.009	49.670	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	244	ASN	0	0.061	0.044	43.058	0.001	0.001	0.000	0.000	0.000	0.000
210	A	245	SER	0	0.030	0.022	45.830	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	246	ALA	0	-0.010	-0.020	46.146	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	247	SER	0	-0.020	-0.041	46.620	0.002	0.002	0.000	0.000	0.000	0.000
213	A	248	LEU	0	-0.051	-0.029	48.562	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	249	TYR	0	-0.139	-0.090	49.311	0.003	0.003	0.000	0.000	0.000	0.000
215	A	250	MET	0	-0.012	-0.014	49.076	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	251	GLU	-1	-0.806	-0.835	49.711	0.063	0.063	0.000	0.000	0.000	0.000
217	A	252	TRP	0	0.045	0.004	49.532	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	253	GLU	-1	-0.898	-0.961	50.596	0.054	0.054	0.000	0.000	0.000	0.000
219	A	254	GLU	-1	-0.801	-0.905	52.906	0.061	0.061	0.000	0.000	0.000	0.000
220	A	255	GLN	0	0.049	0.018	45.387	0.001	0.001	0.000	0.000	0.000	0.000
221	A	256	ARG	1	0.846	0.928	49.662	-0.049	-0.049	0.000	0.000	0.000	0.000
222	A	257	ASP	-1	-0.849	-0.931	50.986	0.047	0.047	0.000	0.000	0.000	0.000
223	A	258	PHE	0	-0.006	0.005	47.626	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	259	VAL	0	0.016	0.009	46.486	0.000	0.000	0.000	0.000	0.000	0.000
225	A	260	LYS	1	0.838	0.916	49.056	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	261	THR	0	-0.089	-0.050	51.299	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	262	ALA	0	0.001	0.019	51.973	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	263	LEU	0	0.009	0.007	44.629	0.000	0.000	0.000	0.000	0.000	0.000
229	A	264	GLY	0	0.032	0.011	46.271	0.001	0.001	0.000	0.000	0.000	0.000
230	A	265	PRO	0	-0.045	-0.017	47.116	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	266	GLN	0	0.008	0.000	49.278	0.001	0.001	0.000	0.000	0.000	0.000
232	A	267	MET	0	0.006	0.018	41.263	0.000	0.000	0.000	0.000	0.000	0.000
233	A	268	LYS	1	0.955	0.985	44.881	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	269	ALA	0	-0.036	-0.022	45.917	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	270	ALA	0	-0.046	-0.014	45.822	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	271	GLY	0	-0.026	-0.007	44.016	0.001	0.001	0.000	0.000	0.000	0.000
237	A	272	LEU	0	-0.055	-0.025	40.723	0.002	0.002	0.000	0.000	0.000	0.000
238	A	273	SER	0	-0.008	-0.012	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	274	THR	0	-0.066	-0.023	36.843	0.001	0.001	0.000	0.000	0.000	0.000
240	A	275	LYS	1	0.908	0.969	32.966	-0.101	-0.101	0.000	0.000	0.000	0.000
241	A	276	ILE	0	0.027	0.002	37.921	0.004	0.004	0.000	0.000	0.000	0.000
242	A	277	TYR	0	-0.083	-0.069	33.750	0.000	0.000	0.000	0.000	0.000	0.000
243	A	278	ALA	0	0.013	-0.018	39.555	0.000	0.000	0.000	0.000	0.000	0.000
244	A	279	PHE	0	-0.036	-0.037	40.880	0.005	0.005	0.000	0.000	0.000	0.000
245	A	280	ASP	-1	-0.703	-0.831	38.103	0.130	0.130	0.000	0.000	0.000	0.000
246	A	281	HIS	0	0.061	0.020	40.179	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	282	ASN	0	-0.008	0.010	40.001	0.011	0.011	0.000	0.000	0.000	0.000
248	A	283	TYR	0	0.042	0.017	34.098	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	284	ASN	0	0.013	0.006	41.025	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	285	TYR	0	-0.068	-0.046	43.425	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.814	-0.915	45.507	0.092	0.092	0.000	0.000	0.000	0.000
252	A	287	ASN	0	-0.103	-0.058	47.576	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	288	ILE	0	0.024	0.031	49.952	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	289	GLU	-1	-0.889	-0.972	51.666	0.059	0.059	0.000	0.000	0.000	0.000
255	A	290	SER	0	-0.002	-0.006	53.187	0.001	0.001	0.000	0.000	0.000	0.000
256	A	291	GLN	0	0.041	0.013	49.754	0.001	0.001	0.000	0.000	0.000	0.000
257	A	292	LYS	1	0.917	0.984	48.380	-0.063	-0.063	0.000	0.000	0.000	0.000
258	A	293	ASN	0	0.029	0.004	46.146	0.000	0.000	0.000	0.000	0.000	0.000
259	A	294	TYR	0	-0.017	-0.004	45.718	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	295	PRO	0	0.019	0.000	42.265	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	296	GLY	0	0.051	0.022	45.083	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	297	LYS	1	0.861	0.927	46.394	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	298	ILE	0	-0.046	-0.007	46.626	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	299	TYR	0	-0.021	-0.028	40.689	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	300	GLU	-1	-0.924	-0.954	47.245	0.042	0.042	0.000	0.000	0.000	0.000
266	A	301	ASP	-1	-0.837	-0.902	50.533	0.040	0.040	0.000	0.000	0.000	0.000
267	A	302	ALA	0	0.035	-0.003	49.995	0.002	0.002	0.000	0.000	0.000	0.000
268	A	303	ALA	0	-0.034	-0.007	49.821	0.000	0.000	0.000	0.000	0.000	0.000
269	A	304	ALA	0	0.039	0.007	49.171	0.001	0.001	0.000	0.000	0.000	0.000
270	A	305	SER	0	0.014	0.008	45.922	0.004	0.004	0.000	0.000	0.000	0.000
271	A	306	GLN	0	-0.087	-0.042	44.763	0.001	0.001	0.000	0.000	0.000	0.000
272	A	307	TYR	0	-0.021	-0.012	44.415	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	308	LEU	0	-0.033	0.003	42.103	0.004	0.004	0.000	0.000	0.000	0.000
274	A	309	ALA	0	0.015	0.013	36.725	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	310	GLY	0	0.035	0.015	38.004	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	311	ALA	0	-0.019	0.010	38.050	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	312	ALA	0	-0.011	0.006	36.262	0.005	0.005	0.000	0.000	0.000	0.000
278	A	313	TYR	0	-0.037	-0.041	35.840	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	314	HIS	1	0.757	0.860	35.456	-0.126	-0.126	0.000	0.000	0.000	0.000
280	A	315	ASN	0	0.034	0.010	33.359	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	316	TYR	0	-0.026	-0.018	36.556	0.006	0.006	0.000	0.000	0.000	0.000
282	A	317	GLY	0	0.012	0.008	39.506	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	318	GLY	0	-0.020	-0.021	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	319	ASN	0	0.016	0.015	38.686	0.008	0.008	0.000	0.000	0.000	0.000
285	A	320	ARG	1	0.961	0.963	32.060	-0.146	-0.146	0.000	0.000	0.000	0.000
286	A	321	GLU	-1	-0.899	-0.949	36.220	0.085	0.085	0.000	0.000	0.000	0.000
287	A	322	GLU	-1	-0.854	-0.901	38.105	0.074	0.074	0.000	0.000	0.000	0.000
288	A	323	LEU	0	-0.040	-0.016	33.302	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	324	LEU	0	0.006	0.015	34.031	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	325	ASN	0	-0.028	-0.010	37.441	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	326	ILE	0	-0.024	-0.002	39.661	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	327	HIS	0	0.026	0.008	35.325	0.000	0.000	0.000	0.000	0.000	0.000
293	A	328	GLN	0	-0.046	-0.040	38.373	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	329	ALA	0	-0.037	-0.002	40.675	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	330	TYR	0	-0.071	-0.044	41.825	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	331	PRO	0	0.041	0.029	38.717	0.004	0.004	0.000	0.000	0.000	0.000
297	A	332	GLU	-1	-0.984	-0.992	37.732	0.046	0.046	0.000	0.000	0.000	0.000
298	A	333	LYS	1	0.765	0.905	38.796	-0.057	-0.057	0.000	0.000	0.000	0.000
299	A	334	GLU	-1	-0.807	-0.897	34.022	0.099	0.099	0.000	0.000	0.000	0.000
300	A	335	LEU	0	0.025	0.013	33.870	0.000	0.000	0.000	0.000	0.000	0.000
301	A	336	LEU	0	-0.043	-0.009	30.328	0.008	0.008	0.000	0.000	0.000	0.000
302	A	337	PHE	0	0.021	0.002	30.276	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	338	THR	0	-0.016	-0.038	30.973	0.013	0.013	0.000	0.000	0.000	0.000
304	A	339	GLU	-1	-0.797	-0.868	33.247	0.159	0.159	0.000	0.000	0.000	0.000
305	A	340	THR	0	-0.026	-0.027	31.068	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	341	SER	0	0.016	-0.006	32.834	0.011	0.011	0.000	0.000	0.000	0.000
307	A	342	ILE	0	-0.044	-0.004	29.568	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	343	GLY	0	0.074	0.010	33.646	0.000	0.000	0.000	0.000	0.000	0.000
309	A	344	THR	0	-0.048	-0.030	36.312	0.003	0.003	0.000	0.000	0.000	0.000
310	A	345	TRP	0	-0.035	-0.005	36.734	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	346	ASN	0	0.057	0.024	34.387	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	347	SER	0	-0.030	-0.021	34.589	0.008	0.008	0.000	0.000	0.000	0.000
313	A	348	GLY	0	0.052	0.008	32.535	0.012	0.012	0.000	0.000	0.000	0.000
314	A	349	ARG	1	0.845	0.924	30.474	-0.210	-0.210	0.000	0.000	0.000	0.000
315	A	350	ASP	-1	-0.865	-0.907	29.835	0.249	0.249	0.000	0.000	0.000	0.000
316	A	351	LEU	0	0.043	0.017	22.740	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	352	SER	0	-0.073	-0.057	27.071	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	353	LYS	1	0.893	0.945	28.354	-0.191	-0.191	0.000	0.000	0.000	0.000
319	A	354	ARG	1	0.740	0.863	29.010	-0.224	-0.224	0.000	0.000	0.000	0.000
320	A	355	LEU	0	-0.003	0.002	21.343	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	356	MET	0	-0.047	-0.013	22.531	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	357	GLU	-1	-0.778	-0.869	26.454	0.173	0.173	0.000	0.000	0.000	0.000
323	A	358	ASP	-1	-0.764	-0.857	27.207	0.238	0.238	0.000	0.000	0.000	0.000
324	A	359	MET	0	-0.031	-0.007	20.304	0.007	0.007	0.000	0.000	0.000	0.000
325	A	360	GLU	-1	-0.880	-0.953	25.186	0.188	0.188	0.000	0.000	0.000	0.000
326	A	361	GLU	-1	-0.875	-0.924	27.671	0.144	0.144	0.000	0.000	0.000	0.000
327	A	362	VAL	0	-0.059	-0.022	28.063	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	363	ALA	0	0.012	0.018	23.628	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	364	LEU	0	-0.003	-0.017	21.593	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	365	GLY	0	0.036	0.028	25.632	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	366	THR	0	-0.041	-0.041	28.665	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	367	ILE	0	0.020	0.013	23.527	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	368	ASN	0	-0.028	-0.011	25.738	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	369	ASN	0	-0.030	-0.011	28.657	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	370	TRP	0	0.049	0.008	30.512	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	371	CYS	0	-0.041	0.007	29.783	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	372	LYS	1	0.893	0.941	28.132	-0.103	-0.103	0.000	0.000	0.000	0.000
338	A	373	GLY	0	0.018	0.005	26.474	0.009	0.009	0.000	0.000	0.000	0.000
339	A	374	VAL	0	-0.009	0.001	25.715	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	375	ILE	0	-0.047	-0.007	26.532	0.022	0.022	0.000	0.000	0.000	0.000
341	A	376	VAL	0	-0.001	0.004	27.301	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	377	TRP	0	0.094	0.035	29.810	0.001	0.001	0.000	0.000	0.000	0.000
343	A	378	ASN	0	-0.003	0.025	30.801	0.011	0.011	0.000	0.000	0.000	0.000
344	A	379	LEU	0	0.023	0.012	25.103	0.012	0.012	0.000	0.000	0.000	0.000
345	A	380	MET	0	-0.028	-0.015	27.853	0.015	0.015	0.000	0.000	0.000	0.000
346	A	381	LEU	0	-0.040	-0.005	30.469	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	382	ASP	-1	-0.765	-0.882	32.662	0.199	0.199	0.000	0.000	0.000	0.000
348	A	383	ASN	0	-0.012	-0.012	34.167	0.005	0.005	0.000	0.000	0.000	0.000
349	A	384	ASP	-1	-0.899	-0.928	35.379	0.159	0.159	0.000	0.000	0.000	0.000
350	A	385	ARG	1	0.825	0.913	37.038	-0.164	-0.164	0.000	0.000	0.000	0.000
351	A	386	GLY	0	0.022	0.044	37.982	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	387	PRO	0	0.072	0.019	37.171	0.012	0.012	0.000	0.000	0.000	0.000
353	A	388	ASN	0	-0.022	0.009	39.847	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	389	ARG	1	0.832	0.907	42.190	-0.117	-0.117	0.000	0.000	0.000	0.000
355	A	390	GLU	-1	-0.870	-0.931	45.490	0.105	0.105	0.000	0.000	0.000	0.000
356	A	391	GLY	0	-0.041	-0.024	48.696	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	392	GLY	0	0.015	0.009	44.518	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	393	CYS	0	-0.056	-0.006	36.400	0.003	0.003	0.000	0.000	0.000	0.000
359	A	394	GLN	0	0.035	0.017	41.793	0.000	0.000	0.000	0.000	0.000	0.000
360	A	395	THR	0	-0.061	-0.049	40.774	0.002	0.002	0.000	0.000	0.000	0.000
361	A	397	TYR	0	-0.025	-0.016	32.699	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	398	GLY	0	0.030	0.030	31.149	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	399	ALA	0	-0.016	-0.007	26.260	0.009	0.009	0.000	0.000	0.000	0.000
364	A	400	VAL	0	-0.039	-0.009	24.367	0.033	0.033	0.000	0.000	0.000	0.000
365	A	401	ASP	-1	-0.779	-0.885	27.410	0.232	0.232	0.000	0.000	0.000	0.000
366	A	402	ILE	0	-0.028	-0.024	29.027	0.021	0.021	0.000	0.000	0.000	0.000
367	A	403	ASN	0	0.024	0.005	30.771	-0.025	-0.025	0.000	0.000	0.000	0.000
368	A	404	ASN	0	-0.044	-0.044	32.992	0.005	0.005	0.000	0.000	0.000	0.000
369	A	405	SER	0	-0.040	-0.013	35.673	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	406	ASP	-1	-0.839	-0.914	31.222	0.256	0.256	0.000	0.000	0.000	0.000
371	A	407	TYR	0	-0.001	0.012	32.316	0.000	0.000	0.000	0.000	0.000	0.000
372	A	408	LYS	1	0.898	0.945	25.837	-0.318	-0.318	0.000	0.000	0.000	0.000
373	A	409	THR	0	-0.085	-0.067	27.025	0.036	0.036	0.000	0.000	0.000	0.000
374	A	410	ILE	0	0.014	0.003	24.840	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	411	ILE	0	-0.026	-0.009	25.063	0.028	0.028	0.000	0.000	0.000	0.000
376	A	412	ARG	1	0.908	0.959	17.013	-0.763	-0.763	0.000	0.000	0.000	0.000
377	A	413	ASN	0	-0.005	-0.017	24.443	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	414	SER	0	0.001	-0.031	24.834	0.029	0.029	0.000	0.000	0.000	0.000
379	A	415	HIS	0	0.039	0.007	24.393	0.012	0.012	0.000	0.000	0.000	0.000
380	A	416	TYR	0	0.012	-0.013	19.278	0.028	0.028	0.000	0.000	0.000	0.000
381	A	417	TYR	0	-0.038	-0.023	18.875	0.010	0.010	0.000	0.000	0.000	0.000
382	A	418	ILE	0	-0.001	-0.019	19.895	0.036	0.036	0.000	0.000	0.000	0.000
383	A	419	ILE	0	-0.004	0.019	21.355	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	420	ALA	0	0.044	0.035	17.074	0.011	0.011	0.000	0.000	0.000	0.000
385	A	421	HIS	0	-0.027	-0.016	15.027	0.079	0.079	0.000	0.000	0.000	0.000
386	A	422	LEU	0	-0.007	0.021	16.785	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	423	SER	0	0.008	-0.012	17.642	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	424	SER	0	-0.021	-0.006	12.735	0.009	0.009	0.000	0.000	0.000	0.000
389	A	425	VAL	0	-0.076	-0.046	11.574	0.060	0.060	0.000	0.000	0.000	0.000
390	A	426	VAL	0	-0.035	0.000	14.106	-0.083	-0.083	0.000	0.000	0.000	0.000
391	A	427	LYS	1	0.833	0.917	14.112	-0.558	-0.558	0.000	0.000	0.000	0.000
392	A	428	PRO	0	0.012	-0.017	18.338	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	429	GLY	0	-0.007	-0.006	21.244	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	430	ALA	0	-0.027	0.004	19.799	-0.023	-0.023	0.000	0.000	0.000	0.000
395	A	431	VAL	0	-0.003	0.004	21.566	0.003	0.003	0.000	0.000	0.000	0.000
396	A	432	ARG	1	0.922	0.967	22.716	-0.110	-0.110	0.000	0.000	0.000	0.000
397	A	433	ILE	0	-0.035	-0.018	20.705	-0.018	-0.018	0.000	0.000	0.000	0.000
398	A	434	ALA	0	0.035	0.028	24.481	0.016	0.016	0.000	0.000	0.000	0.000
399	A	435	THR	0	-0.034	-0.031	22.155	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	436	THR	0	-0.009	0.003	25.042	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	437	GLY	0	0.019	0.009	25.322	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	438	TYR	0	-0.103	-0.077	24.026	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	439	THR	0	0.006	-0.004	25.598	0.011	0.011	0.000	0.000	0.000	0.000
404	A	440	ASP	-1	-0.847	-0.917	27.284	0.101	0.101	0.000	0.000	0.000	0.000
405	A	441	ASN	0	0.032	0.012	29.120	0.007	0.007	0.000	0.000	0.000	0.000
406	A	442	GLY	0	0.047	0.025	28.071	0.001	0.001	0.000	0.000	0.000	0.000
407	A	443	ILE	0	-0.046	-0.007	22.821	0.025	0.025	0.000	0.000	0.000	0.000
408	A	444	THR	0	0.023	0.022	24.325	-0.023	-0.023	0.000	0.000	0.000	0.000
409	A	445	CYS	0	-0.066	-0.035	21.017	0.017	0.017	0.000	0.000	0.000	0.000
410	A	446	SER	0	0.016	-0.007	21.156	-0.015	-0.015	0.000	0.000	0.000	0.000
411	A	447	ALA	0	-0.008	0.000	19.504	0.029	0.029	0.000	0.000	0.000	0.000
412	A	448	PHE	0	0.015	-0.001	18.896	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	449	GLU	-1	-0.856	-0.935	18.509	-0.042	-0.042	0.000	0.000	0.000	0.000
414	A	450	ASN	0	-0.002	0.001	14.813	0.020	0.020	0.000	0.000	0.000	0.000
415	A	451	THR	0	0.057	0.009	18.256	-0.025	-0.025	0.000	0.000	0.000	0.000
416	A	452	ASP	-1	-0.867	-0.914	13.678	0.100	0.100	0.000	0.000	0.000	0.000
417	A	453	GLY	0	0.010	0.018	15.278	-0.042	-0.042	0.000	0.000	0.000	0.000
418	A	454	THR	0	-0.071	-0.039	11.200	-0.026	-0.026	0.000	0.000	0.000	0.000
419	A	455	TYR	0	0.027	0.001	13.864	0.014	0.014	0.000	0.000	0.000	0.000
420	A	456	ALA	0	0.015	0.004	13.642	0.048	0.048	0.000	0.000	0.000	0.000
421	A	457	PHE	0	-0.007	-0.016	14.759	-0.059	-0.059	0.000	0.000	0.000	0.000
422	A	458	VAL	0	0.036	0.018	15.391	0.092	0.092	0.000	0.000	0.000	0.000
423	A	459	LEU	0	-0.017	-0.004	17.773	-0.063	-0.063	0.000	0.000	0.000	0.000
424	A	460	ILE	0	0.031	0.013	19.147	0.059	0.059	0.000	0.000	0.000	0.000
425	A	461	ASN	0	-0.019	-0.028	21.141	-0.064	-0.064	0.000	0.000	0.000	0.000
426	A	462	ASN	0	-0.036	-0.044	22.827	0.026	0.026	0.000	0.000	0.000	0.000
427	A	463	ASN	0	-0.014	0.000	25.327	-0.032	-0.032	0.000	0.000	0.000	0.000
428	A	464	GLU	-1	-0.991	-1.012	25.203	0.181	0.181	0.000	0.000	0.000	0.000
429	A	465	LYS	1	0.933	0.971	24.738	-0.090	-0.090	0.000	0.000	0.000	0.000
430	A	466	SER	0	-0.012	-0.001	18.831	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	467	LYS	1	0.934	0.965	20.148	-0.125	-0.125	0.000	0.000	0.000	0.000
432	A	468	LYS	1	0.954	0.995	16.004	0.109	0.109	0.000	0.000	0.000	0.000
433	A	469	ILE	0	-0.019	0.000	17.924	-0.026	-0.026	0.000	0.000	0.000	0.000
434	A	470	THR	0	-0.003	-0.005	17.249	-0.016	-0.016	0.000	0.000	0.000	0.000
435	A	471	VAL	0	-0.008	0.003	15.566	0.027	0.027	0.000	0.000	0.000	0.000
436	A	472	SER	0	0.011	-0.007	16.659	-0.066	-0.066	0.000	0.000	0.000	0.000
437	A	473	ASP	-1	-0.782	-0.888	15.907	-0.199	-0.199	0.000	0.000	0.000	0.000
438	A	474	GLY	0	0.021	0.013	19.098	0.006	0.006	0.000	0.000	0.000	0.000
439	A	475	GLN	0	-0.066	-0.019	18.284	0.009	0.009	0.000	0.000	0.000	0.000
440	A	476	ARG	1	0.848	0.926	11.661	0.562	0.562	0.000	0.000	0.000	0.000
441	A	477	HIS	0	0.088	0.071	15.856	0.061	0.061	0.000	0.000	0.000	0.000
442	A	478	PHE	0	0.000	0.012	11.942	-0.118	-0.118	0.000	0.000	0.000	0.000
443	A	479	ALA	0	0.010	0.005	13.667	0.079	0.079	0.000	0.000	0.000	0.000
444	A	480	TYR	0	-0.039	-0.045	9.941	-0.085	-0.085	0.000	0.000	0.000	0.000
445	A	481	ASP	-1	-0.919	-0.955	13.854	0.071	0.071	0.000	0.000	0.000	0.000
446	A	482	VAL	0	0.001	0.007	15.189	0.084	0.084	0.000	0.000	0.000	0.000
447	A	483	PRO	0	0.022	0.011	15.505	-0.063	-0.063	0.000	0.000	0.000	0.000
448	A	484	GLY	0	0.028	0.035	18.537	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	485	LYS	1	0.903	0.950	21.615	-0.183	-0.183	0.000	0.000	0.000	0.000
450	A	486	SER	0	-0.027	-0.028	18.218	0.038	0.038	0.000	0.000	0.000	0.000
451	A	487	VAL	0	0.049	0.031	18.035	-0.055	-0.055	0.000	0.000	0.000	0.000
452	A	488	THR	0	-0.001	0.002	14.102	0.066	0.066	0.000	0.000	0.000	0.000
453	A	489	SER	0	-0.005	0.001	13.283	-0.112	-0.112	0.000	0.000	0.000	0.000
454	A	490	TYR	0	-0.018	-0.015	10.711	0.220	0.220	0.000	0.000	0.000	0.000
455	A	491	ARG	1	0.897	0.937	9.614	-0.544	-0.544	0.000	0.000	0.000	0.000
456	A	492	TRP	0	-0.033	-0.014	8.832	0.041	0.041	0.000	0.000	0.000	0.000
457	A	493	ALA	0	0.033	0.029	9.776	0.065	0.065	0.000	0.000	0.000	0.000
458	A	494	LYS	1	0.955	0.989	11.603	0.058	0.058	0.000	0.000	0.000	0.000
459	A	495	SER	0	-0.058	-0.030	14.448	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:THR)