FMO DATABASE

FMODB ID: 4JG2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9086900.217123
FMO2-HF: Nuclear repulsion	8904552.212507
FMO2-HF: Total energy	-182348.004617
FMO2-MP2: Total energy	-182877.945999

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.
-0.697	1.638	0.162	-0.846	-1.653	-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 : -0.050 / q_NPA : -0.042

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	-0.879	-0.928	3.524	-1.136	0.514	-0.018	-0.648	-0.985	-0.001
4	A	39	VAL	0	-0.047	-0.019	6.200	0.495	0.495	0.000	0.000	0.000	0.000
5	A	40	ALA	0	-0.008	0.003	5.242	0.209	0.209	0.000	0.000	0.000	0.000
6	A	41	ILE	0	0.005	-0.008	6.116	-0.414	-0.414	0.000	0.000	0.000	0.000
7	A	42	TYR	0	0.006	0.008	8.434	0.516	0.516	0.000	0.000	0.000	0.000
8	A	43	THR	0	0.004	-0.008	11.289	-0.164	-0.164	0.000	0.000	0.000	0.000
9	A	44	THR	0	0.000	-0.017	14.067	0.038	0.038	0.000	0.000	0.000	0.000
10	A	45	THR	0	-0.033	-0.027	17.436	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	46	SER	0	0.034	0.014	20.119	0.005	0.005	0.000	0.000	0.000	0.000
12	A	47	SER	0	-0.030	-0.025	22.807	0.001	0.001	0.000	0.000	0.000	0.000
13	A	48	LEU	0	0.026	0.019	20.392	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	49	THR	0	-0.039	-0.001	18.961	0.013	0.013	0.000	0.000	0.000	0.000
15	A	50	ARG	1	0.859	0.930	13.209	-0.283	-0.283	0.000	0.000	0.000	0.000
16	A	51	ASP	-1	-0.787	-0.878	15.240	0.358	0.358	0.000	0.000	0.000	0.000
17	A	52	LEU	0	0.037	0.027	14.384	0.046	0.046	0.000	0.000	0.000	0.000
18	A	53	THR	0	-0.053	-0.019	10.432	0.054	0.054	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.959	0.975	6.717	-2.027	-2.027	0.000	0.000	0.000	0.000
20	A	55	ASP	-1	-0.832	-0.892	6.064	0.737	0.737	0.000	0.000	0.000	0.000
21	A	56	ALA	0	-0.045	-0.026	3.308	0.246	0.848	0.181	-0.195	-0.589	0.000
22	A	57	VAL	0	-0.007	0.011	5.330	-0.712	-0.629	-0.001	-0.003	-0.079	0.000
23	A	58	ASN	0	0.009	0.002	6.367	-0.834	-0.834	0.000	0.000	0.000	0.000
24	A	59	PHE	0	-0.023	-0.018	8.787	0.263	0.263	0.000	0.000	0.000	0.000
25	A	60	SER	0	-0.061	-0.037	11.934	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	61	PRO	0	-0.019	-0.015	14.820	0.057	0.057	0.000	0.000	0.000	0.000
27	A	62	LYS	1	0.973	1.025	17.397	0.280	0.280	0.000	0.000	0.000	0.000
28	A	63	ASP	-1	-0.880	-0.999	20.328	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	64	ASN	0	-0.028	-0.005	20.717	0.036	0.036	0.000	0.000	0.000	0.000
30	A	65	LEU	0	-0.085	-0.018	22.091	0.015	0.015	0.000	0.000	0.000	0.000
31	A	66	ALA	0	0.036	0.005	21.914	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	67	PRO	0	-0.037	-0.011	23.786	0.015	0.015	0.000	0.000	0.000	0.000
33	A	68	THR	0	-0.038	-0.035	22.561	0.001	0.001	0.000	0.000	0.000	0.000
34	A	69	THR	0	0.035	0.018	21.196	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	70	ILE	0	-0.019	0.011	20.616	0.009	0.009	0.000	0.000	0.000	0.000
36	A	71	THR	0	0.002	-0.018	20.677	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	72	LEU	0	-0.011	-0.009	18.052	0.016	0.016	0.000	0.000	0.000	0.000
38	A	73	ASN	0	0.013	0.001	22.022	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	74	PRO	0	0.013	-0.009	21.574	0.011	0.011	0.000	0.000	0.000	0.000
40	A	75	ALA	0	-0.025	-0.004	24.320	0.007	0.007	0.000	0.000	0.000	0.000
41	A	76	GLU	-1	-0.915	-0.926	27.683	0.029	0.029	0.000	0.000	0.000	0.000
42	A	77	GLN	0	-0.032	-0.018	25.737	0.010	0.010	0.000	0.000	0.000	0.000
43	A	78	TYR	0	-0.075	-0.068	27.466	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	79	GLN	0	0.008	0.011	27.878	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	80	THR	0	0.003	-0.002	25.799	0.002	0.002	0.000	0.000	0.000	0.000
46	A	81	MET	0	-0.069	-0.016	23.035	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	82	ASP	-1	-0.811	-0.879	24.633	0.147	0.147	0.000	0.000	0.000	0.000
48	A	83	GLY	0	0.059	0.019	23.371	0.013	0.013	0.000	0.000	0.000	0.000
49	A	84	PHE	0	0.001	-0.011	20.943	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	85	GLY	0	0.029	0.013	23.467	0.024	0.024	0.000	0.000	0.000	0.000
51	A	86	ALA	0	0.001	0.006	25.199	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	87	ALA	0	0.021	0.011	28.129	0.000	0.000	0.000	0.000	0.000	0.000
53	A	88	ILE	0	-0.044	-0.016	28.323	0.007	0.007	0.000	0.000	0.000	0.000
54	A	89	THR	0	0.029	0.005	32.286	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	90	GLY	0	0.121	0.055	35.379	0.006	0.006	0.000	0.000	0.000	0.000
56	A	91	SER	0	-0.052	-0.060	36.808	0.002	0.002	0.000	0.000	0.000	0.000
57	A	92	THR	0	-0.011	-0.001	30.748	0.007	0.007	0.000	0.000	0.000	0.000
58	A	93	CYS	0	-0.067	-0.024	32.749	0.010	0.010	0.000	0.000	0.000	0.000
59	A	94	TYR	0	0.021	0.005	34.340	0.001	0.001	0.000	0.000	0.000	0.000
60	A	95	ASN	0	-0.020	-0.023	32.781	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	96	LEU	0	-0.003	-0.018	27.986	0.006	0.006	0.000	0.000	0.000	0.000
62	A	97	LEU	0	-0.044	-0.030	31.405	0.006	0.006	0.000	0.000	0.000	0.000
63	A	98	LEU	0	-0.026	0.013	34.102	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	99	MET	0	-0.058	0.010	26.287	0.001	0.001	0.000	0.000	0.000	0.000
65	A	100	LYS	1	0.878	0.926	28.810	-0.175	-0.175	0.000	0.000	0.000	0.000
66	A	101	PRO	0	0.037	0.012	29.226	0.013	0.013	0.000	0.000	0.000	0.000
67	A	102	ALA	0	0.021	0.011	25.463	0.012	0.012	0.000	0.000	0.000	0.000
68	A	103	ASP	-1	-0.797	-0.872	24.654	0.234	0.234	0.000	0.000	0.000	0.000
69	A	104	ARG	1	0.893	0.930	24.875	-0.172	-0.172	0.000	0.000	0.000	0.000
70	A	105	HIS	0	-0.038	-0.036	23.336	0.030	0.030	0.000	0.000	0.000	0.000
71	A	106	ALA	0	-0.012	0.004	20.679	0.029	0.029	0.000	0.000	0.000	0.000
72	A	107	PHE	0	0.048	0.025	20.398	0.040	0.040	0.000	0.000	0.000	0.000
73	A	108	LEU	0	0.020	0.014	21.895	0.019	0.019	0.000	0.000	0.000	0.000
74	A	109	THR	0	-0.005	-0.015	17.739	0.015	0.015	0.000	0.000	0.000	0.000
75	A	110	GLU	-1	-0.844	-0.907	16.467	0.503	0.503	0.000	0.000	0.000	0.000
76	A	111	THR	0	0.000	0.012	17.519	0.042	0.042	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.027	-0.014	19.712	0.004	0.004	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.003	0.018	16.564	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	114	ASP	-1	-0.853	-0.931	14.875	0.595	0.595	0.000	0.000	0.000	0.000
80	A	115	LYS	1	0.784	0.870	11.923	-0.576	-0.576	0.000	0.000	0.000	0.000
81	A	116	ASP	-1	-0.876	-0.927	11.410	0.894	0.894	0.000	0.000	0.000	0.000
82	A	117	GLY	0	0.004	0.007	13.686	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	118	PHE	0	-0.066	-0.037	13.540	0.091	0.091	0.000	0.000	0.000	0.000
84	A	119	GLY	0	0.020	0.041	15.802	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	120	PHE	0	-0.022	-0.021	17.809	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	121	SER	0	0.032	-0.003	21.162	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	122	TYR	0	-0.057	-0.033	23.004	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	123	ILE	0	-0.017	0.006	26.687	0.008	0.008	0.000	0.000	0.000	0.000
89	A	124	ARG	1	0.812	0.873	29.191	-0.129	-0.129	0.000	0.000	0.000	0.000
90	A	125	ILE	0	-0.011	-0.010	32.742	0.004	0.004	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.016	-0.001	35.647	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.066	-0.023	39.381	0.001	0.001	0.000	0.000	0.000	0.000
93	A	128	GLY	0	-0.033	-0.018	42.173	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	129	CYS	0	-0.047	0.001	42.418	0.004	0.004	0.000	0.000	0.000	0.000
95	A	130	SER	0	0.043	0.004	39.888	0.001	0.001	0.000	0.000	0.000	0.000
96	A	131	ASP	-1	-0.808	-0.911	41.427	0.096	0.096	0.000	0.000	0.000	0.000
97	A	132	PHE	0	-0.023	-0.023	37.918	0.001	0.001	0.000	0.000	0.000	0.000
98	A	133	SER	0	0.001	-0.003	39.149	0.007	0.007	0.000	0.000	0.000	0.000
99	A	134	LEU	0	-0.058	-0.043	39.955	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	135	SER	0	-0.078	-0.044	43.652	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	136	GLU	-1	-0.772	-0.853	45.994	0.080	0.080	0.000	0.000	0.000	0.000
102	A	137	TYR	0	-0.071	-0.052	42.869	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	138	THR	0	-0.006	-0.045	47.387	0.002	0.002	0.000	0.000	0.000	0.000
104	A	139	CYS	0	0.006	0.008	45.539	0.001	0.001	0.000	0.000	0.000	0.000
105	A	140	CYS	0	-0.027	-0.013	48.291	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	141	ASP	-1	-0.745	-0.846	51.483	0.067	0.067	0.000	0.000	0.000	0.000
107	A	142	THR	0	-0.064	-0.015	53.994	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	143	LYS	1	0.898	0.944	56.660	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	144	GLY	0	0.038	0.032	57.921	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	145	ILE	0	0.024	0.004	51.477	0.002	0.002	0.000	0.000	0.000	0.000
111	A	146	GLU	-1	-0.891	-0.963	53.773	0.053	0.053	0.000	0.000	0.000	0.000
112	A	147	ASN	0	-0.088	-0.045	55.014	0.001	0.001	0.000	0.000	0.000	0.000
113	A	148	PHE	0	-0.054	-0.011	45.490	0.002	0.002	0.000	0.000	0.000	0.000
114	A	149	ALA	0	-0.006	-0.015	48.371	0.000	0.000	0.000	0.000	0.000	0.000
115	A	150	LEU	0	0.027	0.023	41.541	0.000	0.000	0.000	0.000	0.000	0.000
116	A	151	GLN	0	-0.012	-0.007	45.050	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	152	SER	0	0.018	0.007	44.376	0.003	0.003	0.000	0.000	0.000	0.000
118	A	153	GLU	-1	-0.708	-0.822	40.799	0.109	0.109	0.000	0.000	0.000	0.000
119	A	154	GLU	-1	-0.778	-0.883	39.928	0.104	0.104	0.000	0.000	0.000	0.000
120	A	155	LYS	1	0.863	0.917	39.409	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.897	-0.953	40.144	0.101	0.101	0.000	0.000	0.000	0.000
122	A	157	TYR	0	-0.033	-0.015	37.479	0.005	0.005	0.000	0.000	0.000	0.000
123	A	158	ILE	0	0.028	-0.008	35.537	0.010	0.010	0.000	0.000	0.000	0.000
124	A	159	LEU	0	-0.023	-0.013	34.631	0.010	0.010	0.000	0.000	0.000	0.000
125	A	160	PRO	0	-0.036	-0.015	34.223	0.009	0.009	0.000	0.000	0.000	0.000
126	A	161	ILE	0	0.026	0.021	30.252	0.012	0.012	0.000	0.000	0.000	0.000
127	A	162	LEU	0	0.015	0.003	30.006	0.016	0.016	0.000	0.000	0.000	0.000
128	A	163	LYS	1	0.854	0.921	29.701	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	164	GLU	-1	-0.796	-0.869	27.036	0.229	0.229	0.000	0.000	0.000	0.000
130	A	165	ILE	0	-0.003	-0.005	25.176	0.019	0.019	0.000	0.000	0.000	0.000
131	A	166	LEU	0	-0.015	-0.006	24.822	0.021	0.021	0.000	0.000	0.000	0.000
132	A	167	ALA	0	-0.040	-0.017	25.490	0.006	0.006	0.000	0.000	0.000	0.000
133	A	168	ILE	0	-0.060	-0.014	20.230	0.018	0.018	0.000	0.000	0.000	0.000
134	A	169	ASN	0	-0.082	-0.052	20.592	0.014	0.014	0.000	0.000	0.000	0.000
135	A	170	PRO	0	0.041	0.017	22.237	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	171	SER	0	-0.047	-0.016	22.638	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	172	ILE	0	-0.055	-0.002	24.585	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	173	LYS	1	0.856	0.942	25.498	-0.206	-0.206	0.000	0.000	0.000	0.000
139	A	174	VAL	0	0.046	0.015	28.438	0.007	0.007	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.030	-0.012	31.530	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	176	ALA	0	0.014	0.006	34.165	0.004	0.004	0.000	0.000	0.000	0.000
142	A	177	ALA	0	0.050	0.021	37.401	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	178	PRO	0	-0.005	0.034	40.525	0.003	0.003	0.000	0.000	0.000	0.000
144	A	179	TRP	0	0.028	0.003	37.972	0.000	0.000	0.000	0.000	0.000	0.000
145	A	180	THR	0	-0.018	-0.014	44.786	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	181	CYS	0	-0.035	0.012	48.017	0.002	0.002	0.000	0.000	0.000	0.000
147	A	182	PRO	0	0.061	0.025	50.358	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	183	LYS	1	0.894	0.934	52.727	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	184	TRP	0	-0.048	-0.039	55.302	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	185	MET	0	-0.057	-0.013	53.287	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.846	0.938	51.904	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	187	VAL	0	-0.063	-0.020	57.205	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	188	LYS	1	0.844	0.905	58.679	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	189	SER	0	0.008	0.003	59.382	0.000	0.000	0.000	0.000	0.000	0.000
155	A	190	LEU	0	0.009	0.009	57.513	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	191	THR	0	-0.018	-0.005	61.273	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	192	ASP	-1	-0.842	-0.891	63.746	0.037	0.037	0.000	0.000	0.000	0.000
158	A	193	ARG	1	0.927	0.951	62.433	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	194	THR	0	-0.003	-0.024	64.421	0.000	0.000	0.000	0.000	0.000	0.000
160	A	195	PRO	0	0.011	-0.004	61.947	0.001	0.001	0.000	0.000	0.000	0.000
161	A	196	LEU	0	-0.018	0.012	56.994	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	197	ASP	-1	-0.848	-0.900	58.404	0.054	0.054	0.000	0.000	0.000	0.000
163	A	198	SER	0	-0.001	-0.016	55.401	0.000	0.000	0.000	0.000	0.000	0.000
164	A	199	TRP	0	0.073	0.021	50.755	0.000	0.000	0.000	0.000	0.000	0.000
165	A	200	THR	0	-0.015	0.026	50.061	0.001	0.001	0.000	0.000	0.000	0.000
166	A	201	ASN	0	0.030	0.023	51.845	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	202	GLY	0	0.030	0.012	53.763	0.001	0.001	0.000	0.000	0.000	0.000
168	A	203	GLN	0	-0.031	-0.032	54.335	0.000	0.000	0.000	0.000	0.000	0.000
169	A	204	LEU	0	0.037	0.020	51.730	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	205	ASN	0	-0.042	-0.040	55.082	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	206	PRO	0	0.023	-0.004	57.531	0.001	0.001	0.000	0.000	0.000	0.000
172	A	207	ASP	-1	-0.902	-0.931	58.497	0.042	0.042	0.000	0.000	0.000	0.000
173	A	208	TYR	0	-0.009	-0.009	56.281	0.000	0.000	0.000	0.000	0.000	0.000
174	A	209	TYR	0	0.042	0.030	54.024	0.002	0.002	0.000	0.000	0.000	0.000
175	A	210	GLN	0	0.024	-0.011	53.182	0.004	0.004	0.000	0.000	0.000	0.000
176	A	211	ASP	-1	-0.858	-0.925	53.418	0.053	0.053	0.000	0.000	0.000	0.000
177	A	212	TYR	0	0.015	-0.011	47.758	0.003	0.003	0.000	0.000	0.000	0.000
178	A	213	ALA	0	-0.001	0.002	49.016	0.003	0.003	0.000	0.000	0.000	0.000
179	A	214	THR	0	-0.025	-0.025	48.537	0.002	0.002	0.000	0.000	0.000	0.000
180	A	215	TYR	0	0.006	0.003	46.493	0.002	0.002	0.000	0.000	0.000	0.000
181	A	216	PHE	0	0.028	0.011	42.826	0.003	0.003	0.000	0.000	0.000	0.000
182	A	217	VAL	0	-0.026	0.006	44.168	0.004	0.004	0.000	0.000	0.000	0.000
183	A	218	LYS	1	0.946	0.972	44.692	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	219	TRP	0	0.052	0.023	37.898	0.002	0.002	0.000	0.000	0.000	0.000
185	A	220	ILE	0	0.015	-0.002	39.184	0.004	0.004	0.000	0.000	0.000	0.000
186	A	221	GLN	0	-0.030	-0.023	40.174	0.003	0.003	0.000	0.000	0.000	0.000
187	A	222	ALA	0	-0.030	-0.014	41.951	0.001	0.001	0.000	0.000	0.000	0.000
188	A	223	PHE	0	0.037	0.005	36.229	0.003	0.003	0.000	0.000	0.000	0.000
189	A	224	LYS	1	0.824	0.908	34.522	-0.116	-0.116	0.000	0.000	0.000	0.000
190	A	225	ALA	0	-0.061	-0.027	37.962	0.002	0.002	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.898	-0.931	37.282	0.113	0.113	0.000	0.000	0.000	0.000
192	A	227	GLY	0	-0.048	-0.025	34.407	0.007	0.007	0.000	0.000	0.000	0.000
193	A	228	ILE	0	-0.037	-0.018	32.543	0.010	0.010	0.000	0.000	0.000	0.000
194	A	229	ASP	-1	-0.822	-0.895	32.031	0.120	0.120	0.000	0.000	0.000	0.000
195	A	230	ILE	0	-0.001	0.007	32.942	0.007	0.007	0.000	0.000	0.000	0.000
196	A	231	TYR	0	-0.053	-0.046	30.618	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	232	ALA	0	-0.029	-0.028	33.571	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	233	VAL	0	0.019	0.006	35.994	0.004	0.004	0.000	0.000	0.000	0.000
199	A	234	THR	0	-0.030	-0.013	38.328	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	235	PRO	0	-0.017	-0.028	40.892	0.000	0.000	0.000	0.000	0.000	0.000
201	A	236	GLN	0	-0.045	-0.052	43.585	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	237	ASN	0	0.063	0.055	40.173	0.004	0.004	0.000	0.000	0.000	0.000
203	A	238	GLU	-1	-0.828	-0.908	40.993	0.084	0.084	0.000	0.000	0.000	0.000
204	A	239	PRO	0	0.006	0.019	43.632	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	240	LEU	0	-0.024	-0.006	46.534	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	241	ASN	0	-0.028	-0.014	44.741	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	242	ARG	1	0.873	0.932	48.216	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	243	GLY	0	-0.005	0.007	49.614	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	244	ASN	0	0.040	0.023	42.998	0.001	0.001	0.000	0.000	0.000	0.000
210	A	245	SER	0	0.008	0.010	46.138	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	246	ALA	0	-0.015	-0.023	46.161	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	247	SER	0	-0.005	-0.025	46.612	0.001	0.001	0.000	0.000	0.000	0.000
213	A	248	LEU	0	-0.055	-0.030	48.554	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	249	TYR	0	-0.105	-0.066	49.304	0.002	0.002	0.000	0.000	0.000	0.000
215	A	250	MET	0	-0.021	-0.018	48.948	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	251	GLU	-1	-0.825	-0.873	49.706	0.049	0.049	0.000	0.000	0.000	0.000
217	A	252	TRP	0	0.037	-0.008	49.580	0.001	0.001	0.000	0.000	0.000	0.000
218	A	253	GLU	-1	-0.841	-0.934	50.593	0.046	0.046	0.000	0.000	0.000	0.000
219	A	254	GLU	-1	-0.797	-0.889	52.726	0.051	0.051	0.000	0.000	0.000	0.000
220	A	255	GLN	0	0.039	0.011	45.370	0.002	0.002	0.000	0.000	0.000	0.000
221	A	256	ARG	1	0.801	0.883	49.711	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	257	ASP	-1	-0.808	-0.884	51.014	0.045	0.045	0.000	0.000	0.000	0.000
223	A	258	PHE	0	-0.005	0.015	47.668	0.000	0.000	0.000	0.000	0.000	0.000
224	A	259	VAL	0	0.011	0.005	46.487	0.001	0.001	0.000	0.000	0.000	0.000
225	A	260	LYS	1	0.818	0.894	49.143	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	261	THR	0	-0.089	-0.060	51.391	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	262	ALA	0	-0.004	0.015	52.032	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	263	LEU	0	0.008	0.006	44.703	0.001	0.001	0.000	0.000	0.000	0.000
229	A	264	GLY	0	0.040	0.012	46.348	0.002	0.002	0.000	0.000	0.000	0.000
230	A	265	PRO	0	-0.041	-0.018	47.188	0.001	0.001	0.000	0.000	0.000	0.000
231	A	266	GLN	0	-0.002	-0.007	49.341	0.002	0.002	0.000	0.000	0.000	0.000
232	A	267	MET	0	0.010	0.016	41.276	0.001	0.001	0.000	0.000	0.000	0.000
233	A	268	LYS	1	0.948	0.982	44.945	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	269	ALA	0	-0.034	-0.020	45.979	0.000	0.000	0.000	0.000	0.000	0.000
235	A	270	ALA	0	-0.048	-0.014	45.872	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	271	GLY	0	-0.025	-0.006	44.060	0.002	0.002	0.000	0.000	0.000	0.000
237	A	272	LEU	0	-0.053	-0.023	40.778	0.004	0.004	0.000	0.000	0.000	0.000
238	A	273	SER	0	-0.009	-0.011	35.682	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	274	THR	0	-0.072	-0.028	36.901	0.000	0.000	0.000	0.000	0.000	0.000
240	A	275	LYS	1	0.844	0.917	32.612	-0.117	-0.117	0.000	0.000	0.000	0.000
241	A	276	ILE	0	0.031	0.005	38.000	0.002	0.002	0.000	0.000	0.000	0.000
242	A	277	TYR	0	-0.073	-0.061	33.726	0.000	0.000	0.000	0.000	0.000	0.000
243	A	278	ALA	0	0.012	-0.016	39.609	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	279	PHE	0	-0.024	-0.034	40.878	0.003	0.003	0.000	0.000	0.000	0.000
245	A	280	ASP	-1	-0.710	-0.814	37.982	0.106	0.106	0.000	0.000	0.000	0.000
246	A	281	HIS	0	0.062	0.023	40.175	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	282	ASN	0	-0.028	-0.007	39.995	0.008	0.008	0.000	0.000	0.000	0.000
248	A	283	TYR	0	0.036	0.009	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	284	ASN	0	-0.004	-0.017	41.019	0.000	0.000	0.000	0.000	0.000	0.000
250	A	285	TYR	0	-0.062	-0.051	43.665	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.809	-0.902	45.366	0.065	0.065	0.000	0.000	0.000	0.000
252	A	287	ASN	0	-0.072	-0.032	47.568	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	288	ILE	0	0.036	0.040	49.944	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	289	GLU	-1	-0.817	-0.912	51.661	0.042	0.042	0.000	0.000	0.000	0.000
255	A	290	SER	0	-0.003	-0.008	53.182	0.000	0.000	0.000	0.000	0.000	0.000
256	A	291	GLN	0	0.027	0.025	49.785	0.002	0.002	0.000	0.000	0.000	0.000
257	A	292	LYS	1	0.839	0.921	48.376	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	293	ASN	0	0.019	-0.003	46.099	0.001	0.001	0.000	0.000	0.000	0.000
259	A	294	TYR	0	-0.007	0.006	45.689	0.000	0.000	0.000	0.000	0.000	0.000
260	A	295	PRO	0	0.014	-0.005	42.223	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	296	GLY	0	0.061	0.021	45.081	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	297	LYS	1	0.834	0.902	46.393	-0.048	-0.048	0.000	0.000	0.000	0.000
263	A	298	ILE	0	-0.049	-0.013	46.540	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	299	TYR	0	-0.022	-0.021	40.523	0.000	0.000	0.000	0.000	0.000	0.000
265	A	300	GLU	-1	-0.865	-0.904	47.265	0.040	0.040	0.000	0.000	0.000	0.000
266	A	301	ASP	-1	-0.841	-0.885	50.538	0.042	0.042	0.000	0.000	0.000	0.000
267	A	302	ALA	0	0.042	-0.001	50.113	0.002	0.002	0.000	0.000	0.000	0.000
268	A	303	ALA	0	-0.039	-0.011	49.932	0.001	0.001	0.000	0.000	0.000	0.000
269	A	304	ALA	0	0.056	0.016	49.266	0.002	0.002	0.000	0.000	0.000	0.000
270	A	305	SER	0	0.007	-0.001	46.186	0.004	0.004	0.000	0.000	0.000	0.000
271	A	306	GLN	0	-0.098	-0.045	44.872	0.002	0.002	0.000	0.000	0.000	0.000
272	A	307	TYR	0	-0.021	-0.005	44.519	0.002	0.002	0.000	0.000	0.000	0.000
273	A	308	LEU	0	-0.022	0.008	42.216	0.004	0.004	0.000	0.000	0.000	0.000
274	A	309	ALA	0	0.015	0.017	36.844	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	310	GLY	0	0.037	0.016	38.040	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	311	ALA	0	-0.023	0.012	38.054	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	312	ALA	0	-0.012	0.003	36.252	0.005	0.005	0.000	0.000	0.000	0.000
278	A	313	TYR	0	-0.026	-0.033	35.836	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	314	HIS	1	0.776	0.882	35.450	-0.094	-0.094	0.000	0.000	0.000	0.000
280	A	315	ASN	0	0.030	0.021	33.354	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	316	TYR	0	-0.046	-0.031	36.566	0.002	0.002	0.000	0.000	0.000	0.000
282	A	317	GLY	0	0.019	0.017	39.496	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	318	GLY	0	-0.017	-0.020	41.056	0.001	0.001	0.000	0.000	0.000	0.000
284	A	319	ASN	0	-0.001	0.000	38.489	0.006	0.006	0.000	0.000	0.000	0.000
285	A	320	ARG	1	0.910	0.930	31.817	-0.092	-0.092	0.000	0.000	0.000	0.000
286	A	321	GLU	-1	-0.872	-0.936	36.216	0.059	0.059	0.000	0.000	0.000	0.000
287	A	322	GLU	-1	-0.829	-0.878	38.101	0.056	0.056	0.000	0.000	0.000	0.000
288	A	323	LEU	0	-0.040	-0.017	33.332	0.000	0.000	0.000	0.000	0.000	0.000
289	A	324	LEU	0	0.028	0.017	34.211	0.000	0.000	0.000	0.000	0.000	0.000
290	A	325	ASN	0	-0.068	-0.033	37.440	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	326	ILE	0	-0.018	-0.003	39.623	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	327	HIS	0	0.016	0.006	35.278	0.001	0.001	0.000	0.000	0.000	0.000
293	A	328	GLN	0	-0.063	-0.048	38.470	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	329	ALA	0	-0.038	-0.001	40.676	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	330	TYR	0	-0.084	-0.067	41.821	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	331	PRO	0	0.036	0.029	38.723	0.004	0.004	0.000	0.000	0.000	0.000
297	A	332	GLU	-1	-0.988	-0.988	37.802	0.057	0.057	0.000	0.000	0.000	0.000
298	A	333	LYS	1	0.761	0.888	38.925	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	334	GLU	-1	-0.762	-0.858	33.734	0.107	0.107	0.000	0.000	0.000	0.000
300	A	335	LEU	0	0.025	0.015	33.916	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	336	LEU	0	-0.044	-0.009	30.277	0.008	0.008	0.000	0.000	0.000	0.000
302	A	337	PHE	0	0.016	-0.001	30.293	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	338	THR	0	-0.004	-0.037	30.968	0.011	0.011	0.000	0.000	0.000	0.000
304	A	339	GLU	-1	-0.798	-0.860	33.241	0.115	0.115	0.000	0.000	0.000	0.000
305	A	340	THR	0	-0.026	-0.040	30.956	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	341	SER	0	0.013	-0.007	32.823	0.009	0.009	0.000	0.000	0.000	0.000
307	A	342	ILE	0	-0.036	0.004	29.430	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	343	GLY	0	0.079	0.010	33.633	0.002	0.002	0.000	0.000	0.000	0.000
309	A	344	THR	0	-0.068	-0.040	36.271	0.000	0.000	0.000	0.000	0.000	0.000
310	A	345	TRP	0	-0.017	-0.002	36.636	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	346	ASN	0	0.050	0.018	34.223	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	347	SER	0	-0.025	-0.016	34.617	0.003	0.003	0.000	0.000	0.000	0.000
313	A	348	GLY	0	0.047	0.008	32.480	0.005	0.005	0.000	0.000	0.000	0.000
314	A	349	ARG	1	0.807	0.906	30.236	-0.121	-0.121	0.000	0.000	0.000	0.000
315	A	350	ASP	-1	-0.835	-0.870	29.628	0.117	0.117	0.000	0.000	0.000	0.000
316	A	351	LEU	0	0.047	0.022	22.619	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	352	SER	0	-0.087	-0.071	27.071	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	353	LYS	1	0.859	0.911	28.354	-0.099	-0.099	0.000	0.000	0.000	0.000
319	A	354	ARG	1	0.728	0.844	28.975	-0.127	-0.127	0.000	0.000	0.000	0.000
320	A	355	LEU	0	0.003	0.002	21.320	0.001	0.001	0.000	0.000	0.000	0.000
321	A	356	MET	0	-0.046	-0.006	22.491	0.001	0.001	0.000	0.000	0.000	0.000
322	A	357	GLU	-1	-0.758	-0.857	26.441	0.100	0.100	0.000	0.000	0.000	0.000
323	A	358	ASP	-1	-0.767	-0.838	27.198	0.147	0.147	0.000	0.000	0.000	0.000
324	A	359	MET	0	-0.022	-0.005	20.336	0.008	0.008	0.000	0.000	0.000	0.000
325	A	360	GLU	-1	-0.870	-0.938	25.176	0.104	0.104	0.000	0.000	0.000	0.000
326	A	361	GLU	-1	-0.831	-0.884	27.662	0.087	0.087	0.000	0.000	0.000	0.000
327	A	362	VAL	0	-0.036	-0.012	28.062	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	363	ALA	0	0.013	0.019	23.602	0.001	0.001	0.000	0.000	0.000	0.000
329	A	364	LEU	0	-0.003	-0.017	21.569	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	365	GLY	0	0.041	0.028	25.626	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	366	THR	0	-0.034	-0.041	28.781	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	367	ILE	0	0.010	0.009	23.644	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	368	ASN	0	-0.027	-0.030	25.653	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	369	ASN	0	-0.040	-0.009	28.655	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	370	TRP	0	0.035	0.006	30.503	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	371	CYS	0	-0.037	0.012	29.787	0.001	0.001	0.000	0.000	0.000	0.000
337	A	372	LYS	1	0.848	0.902	28.147	-0.116	-0.116	0.000	0.000	0.000	0.000
338	A	373	GLY	0	0.007	-0.004	26.472	0.013	0.013	0.000	0.000	0.000	0.000
339	A	374	VAL	0	-0.011	0.000	25.741	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	375	ILE	0	-0.058	-0.011	26.526	0.019	0.019	0.000	0.000	0.000	0.000
341	A	376	VAL	0	0.010	0.012	27.271	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	377	TRP	0	0.093	0.033	29.801	0.005	0.005	0.000	0.000	0.000	0.000
343	A	378	ASN	0	-0.002	0.019	30.791	0.012	0.012	0.000	0.000	0.000	0.000
344	A	379	LEU	0	0.027	0.015	25.026	0.004	0.004	0.000	0.000	0.000	0.000
345	A	380	MET	0	-0.031	-0.015	27.461	0.007	0.007	0.000	0.000	0.000	0.000
346	A	381	LEU	0	-0.040	-0.006	30.308	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	382	ASP	-1	-0.770	-0.881	32.293	0.126	0.126	0.000	0.000	0.000	0.000
348	A	383	ASN	0	-0.052	-0.033	33.892	0.004	0.004	0.000	0.000	0.000	0.000
349	A	384	ASP	-1	-0.863	-0.911	35.021	0.095	0.095	0.000	0.000	0.000	0.000
350	A	385	ARG	1	0.806	0.898	36.706	-0.099	-0.099	0.000	0.000	0.000	0.000
351	A	386	GLY	0	0.029	0.052	37.585	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	387	PRO	0	0.066	0.020	36.822	0.008	0.008	0.000	0.000	0.000	0.000
353	A	388	ASN	0	-0.029	0.001	39.710	0.000	0.000	0.000	0.000	0.000	0.000
354	A	389	ARG	1	0.828	0.883	42.080	-0.084	-0.084	0.000	0.000	0.000	0.000
355	A	390	GLU	-1	-0.849	-0.911	45.477	0.070	0.070	0.000	0.000	0.000	0.000
356	A	391	GLY	0	-0.029	-0.019	48.683	0.000	0.000	0.000	0.000	0.000	0.000
357	A	392	GLY	0	0.027	0.014	44.502	0.000	0.000	0.000	0.000	0.000	0.000
358	A	393	CYS	0	-0.052	0.003	36.364	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	394	GLN	0	0.017	-0.005	41.780	0.001	0.001	0.000	0.000	0.000	0.000
360	A	395	THR	0	-0.047	-0.031	40.653	0.000	0.000	0.000	0.000	0.000	0.000
361	A	397	TYR	0	-0.017	-0.011	32.432	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	398	GLY	0	0.022	0.024	31.003	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	399	ALA	0	-0.013	-0.014	26.294	0.002	0.002	0.000	0.000	0.000	0.000
364	A	400	VAL	0	-0.041	-0.012	24.026	0.017	0.017	0.000	0.000	0.000	0.000
365	A	401	ASP	-1	-0.752	-0.865	27.119	0.140	0.140	0.000	0.000	0.000	0.000
366	A	402	ILE	0	-0.028	-0.024	28.669	0.010	0.010	0.000	0.000	0.000	0.000
367	A	403	ASN	0	0.028	0.007	30.420	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	404	ASN	0	-0.040	-0.056	32.659	0.003	0.003	0.000	0.000	0.000	0.000
369	A	405	SER	0	-0.034	-0.012	35.400	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	406	ASP	-1	-0.849	-0.914	30.583	0.152	0.152	0.000	0.000	0.000	0.000
371	A	407	TYR	0	-0.010	0.009	31.969	0.002	0.002	0.000	0.000	0.000	0.000
372	A	408	LYS	1	0.797	0.875	24.831	-0.204	-0.204	0.000	0.000	0.000	0.000
373	A	409	THR	0	-0.071	-0.055	26.714	0.021	0.021	0.000	0.000	0.000	0.000
374	A	410	ILE	0	0.009	-0.001	24.570	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	411	ILE	0	-0.033	-0.010	24.722	0.011	0.011	0.000	0.000	0.000	0.000
376	A	412	ARG	1	0.833	0.905	16.865	-0.442	-0.442	0.000	0.000	0.000	0.000
377	A	413	ASN	0	0.002	-0.001	24.068	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	414	SER	0	0.002	-0.042	24.772	0.021	0.021	0.000	0.000	0.000	0.000
379	A	415	HIS	0	0.040	0.001	24.380	0.010	0.010	0.000	0.000	0.000	0.000
380	A	416	TYR	0	0.001	-0.007	18.969	0.005	0.005	0.000	0.000	0.000	0.000
381	A	417	TYR	0	-0.054	-0.054	18.650	0.014	0.014	0.000	0.000	0.000	0.000
382	A	418	ILE	0	-0.009	-0.019	19.883	0.027	0.027	0.000	0.000	0.000	0.000
383	A	419	ILE	0	-0.013	0.013	21.346	0.003	0.003	0.000	0.000	0.000	0.000
384	A	420	ALA	0	0.049	0.043	17.096	0.015	0.015	0.000	0.000	0.000	0.000
385	A	421	HIS	0	-0.024	0.003	15.155	0.057	0.057	0.000	0.000	0.000	0.000
386	A	422	LEU	0	-0.016	0.023	16.779	0.000	0.000	0.000	0.000	0.000	0.000
387	A	423	SER	0	0.001	-0.023	17.638	0.000	0.000	0.000	0.000	0.000	0.000
388	A	424	SER	0	-0.014	-0.009	12.716	0.029	0.029	0.000	0.000	0.000	0.000
389	A	425	VAL	0	-0.080	-0.049	11.563	0.077	0.077	0.000	0.000	0.000	0.000
390	A	426	VAL	0	-0.028	0.004	14.105	-0.044	-0.044	0.000	0.000	0.000	0.000
391	A	427	LYS	1	0.793	0.893	13.910	-0.554	-0.554	0.000	0.000	0.000	0.000
392	A	428	PRO	0	0.003	-0.020	18.438	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	429	GLY	0	-0.011	-0.007	21.339	0.001	0.001	0.000	0.000	0.000	0.000
394	A	430	ALA	0	-0.024	0.005	19.881	-0.017	-0.017	0.000	0.000	0.000	0.000
395	A	431	VAL	0	-0.014	-0.005	21.696	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	432	ARG	1	0.916	0.968	22.815	-0.092	-0.092	0.000	0.000	0.000	0.000
397	A	433	ILE	0	-0.045	-0.018	20.697	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	434	ALA	0	0.042	0.036	24.484	0.007	0.007	0.000	0.000	0.000	0.000
399	A	435	THR	0	-0.024	-0.028	22.025	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	436	THR	0	-0.020	-0.001	25.044	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	437	GLY	0	0.023	0.014	25.325	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	438	TYR	0	-0.099	-0.088	24.220	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	439	THR	0	0.016	0.001	25.596	0.010	0.010	0.000	0.000	0.000	0.000
404	A	440	ASP	-1	-0.828	-0.891	27.395	0.015	0.015	0.000	0.000	0.000	0.000
405	A	441	ASN	0	0.039	0.018	29.114	0.009	0.009	0.000	0.000	0.000	0.000
406	A	442	GLY	0	0.037	0.021	28.059	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	443	ILE	0	-0.052	-0.005	23.053	0.013	0.013	0.000	0.000	0.000	0.000
408	A	444	THR	0	0.028	0.022	24.326	-0.010	-0.010	0.000	0.000	0.000	0.000
409	A	445	CYS	0	-0.027	-0.020	21.048	0.007	0.007	0.000	0.000	0.000	0.000
410	A	446	SER	0	-0.008	0.004	21.155	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	447	ALA	0	0.003	0.007	19.494	0.018	0.018	0.000	0.000	0.000	0.000
412	A	448	PHE	0	0.018	-0.005	18.821	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	449	GLU	-1	-0.781	-0.857	18.550	0.037	0.037	0.000	0.000	0.000	0.000
414	A	450	ASN	0	-0.001	0.005	14.939	0.004	0.004	0.000	0.000	0.000	0.000
415	A	451	THR	0	0.063	0.013	18.387	-0.017	-0.017	0.000	0.000	0.000	0.000
416	A	452	ASP	-1	-0.845	-0.881	13.706	0.276	0.276	0.000	0.000	0.000	0.000
417	A	453	GLY	0	0.012	0.019	15.378	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	454	THR	0	-0.070	-0.050	11.287	-0.019	-0.019	0.000	0.000	0.000	0.000
419	A	455	TYR	0	-0.018	-0.032	14.043	0.000	0.000	0.000	0.000	0.000	0.000
420	A	456	ALA	0	0.011	-0.002	13.648	0.044	0.044	0.000	0.000	0.000	0.000
421	A	457	PHE	0	-0.007	-0.017	14.761	-0.049	-0.049	0.000	0.000	0.000	0.000
422	A	458	VAL	0	0.031	0.013	15.388	0.059	0.059	0.000	0.000	0.000	0.000
423	A	459	LEU	0	-0.020	-0.002	17.684	-0.044	-0.044	0.000	0.000	0.000	0.000
424	A	460	ILE	0	0.022	0.011	19.138	0.033	0.033	0.000	0.000	0.000	0.000
425	A	461	ASN	0	-0.026	-0.029	21.211	-0.036	-0.036	0.000	0.000	0.000	0.000
426	A	462	ASN	0	-0.026	-0.052	22.817	0.006	0.006	0.000	0.000	0.000	0.000
427	A	463	ASN	0	-0.017	-0.012	25.354	-0.015	-0.015	0.000	0.000	0.000	0.000
428	A	464	GLU	-1	-0.984	-1.005	25.300	0.058	0.058	0.000	0.000	0.000	0.000
429	A	465	LYS	1	0.929	0.967	24.965	0.006	0.006	0.000	0.000	0.000	0.000
430	A	466	SER	0	0.007	0.001	19.066	0.012	0.012	0.000	0.000	0.000	0.000
431	A	467	LYS	1	0.910	0.957	20.381	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	468	LYS	1	0.813	0.912	15.969	0.197	0.197	0.000	0.000	0.000	0.000
433	A	469	ILE	0	-0.017	-0.003	17.985	-0.008	-0.008	0.000	0.000	0.000	0.000
434	A	470	THR	0	-0.002	-0.007	17.246	-0.030	-0.030	0.000	0.000	0.000	0.000
435	A	471	VAL	0	-0.005	0.003	15.544	0.030	0.030	0.000	0.000	0.000	0.000
436	A	472	SER	0	0.016	-0.017	16.664	-0.048	-0.048	0.000	0.000	0.000	0.000
437	A	473	ASP	-1	-0.770	-0.867	15.981	-0.116	-0.116	0.000	0.000	0.000	0.000
438	A	474	GLY	0	0.013	0.010	19.218	0.012	0.012	0.000	0.000	0.000	0.000
439	A	475	GLN	0	-0.078	-0.027	18.419	0.007	0.007	0.000	0.000	0.000	0.000
440	A	476	ARG	1	0.838	0.916	11.746	0.308	0.308	0.000	0.000	0.000	0.000
441	A	477	HIS	0	0.100	0.058	15.948	0.036	0.036	0.000	0.000	0.000	0.000
442	A	478	PHE	0	0.012	0.018	11.952	-0.098	-0.098	0.000	0.000	0.000	0.000
443	A	479	ALA	0	0.010	0.008	13.699	0.073	0.073	0.000	0.000	0.000	0.000
444	A	480	TYR	0	-0.030	-0.049	10.317	-0.076	-0.076	0.000	0.000	0.000	0.000
445	A	481	ASP	-1	-0.852	-0.908	14.108	-0.134	-0.134	0.000	0.000	0.000	0.000
446	A	482	VAL	0	0.010	0.015	15.432	0.046	0.046	0.000	0.000	0.000	0.000
447	A	483	PRO	0	0.041	0.017	15.635	-0.031	-0.031	0.000	0.000	0.000	0.000
448	A	484	GLY	0	0.015	0.030	18.709	0.006	0.006	0.000	0.000	0.000	0.000
449	A	485	LYS	1	0.892	0.945	21.669	-0.068	-0.068	0.000	0.000	0.000	0.000
450	A	486	SER	0	-0.026	-0.033	18.208	0.027	0.027	0.000	0.000	0.000	0.000
451	A	487	VAL	0	0.032	0.023	18.096	-0.029	-0.029	0.000	0.000	0.000	0.000
452	A	488	THR	0	-0.001	0.005	14.185	0.033	0.033	0.000	0.000	0.000	0.000
453	A	489	SER	0	-0.013	-0.012	13.426	-0.077	-0.077	0.000	0.000	0.000	0.000
454	A	490	TYR	0	-0.006	-0.020	10.707	0.134	0.134	0.000	0.000	0.000	0.000
455	A	491	ARG	1	0.876	0.919	9.742	-0.560	-0.560	0.000	0.000	0.000	0.000
456	A	492	TRP	0	-0.032	-0.021	8.838	0.027	0.027	0.000	0.000	0.000	0.000
457	A	493	ALA	0	0.036	0.031	9.888	0.052	0.052	0.000	0.000	0.000	0.000
458	A	494	LYS	1	0.895	0.938	11.718	-0.092	-0.092	0.000	0.000	0.000	0.000
459	A	495	SER	0	-0.045	-0.022	14.564	-0.015	-0.015	0.000	0.000	0.000	0.000

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