FMO DATABASE

FMODB ID: Z645N

Calculation Name: 3GWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q4K4B6

Base Structure: X-ray

Registration Date: 2023-09-20

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	415
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6575942.500574
FMO2-HF: Nuclear repulsion	6420855.2476
FMO2-HF: Total energy	-155087.252974
FMO2-MP2: Total energy	-155538.660021

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-2.14	1.901	0.224	-1.281	-2.983	0.004

Interaction energy analysis for fragmet #1(A:12:LEU)

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 : 0.024

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	14	VAL	0	0.036	0.026	3.001	-2.585	-0.224	0.076	-0.880	-1.557	0.005
4	A	15	GLN	0	0.028	0.019	4.855	1.013	1.154	-0.001	-0.010	-0.129	0.000
5	A	16	THR	0	-0.040	-0.043	8.551	0.057	0.057	0.000	0.000	0.000	0.000
6	A	17	TRP	0	-0.018	-0.008	11.368	0.029	0.029	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.022	0.011	15.162	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	19	THR	0	-0.027	-0.020	18.187	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.017	-0.002	20.770	0.015	0.015	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.802	-0.884	23.812	-0.158	-0.158	0.000	0.000	0.000	0.000
11	A	22	GLY	0	-0.021	-0.007	22.463	0.014	0.014	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.008	0.022	19.579	0.005	0.005	0.000	0.000	0.000	0.000
13	A	24	LYS	1	0.870	0.936	15.179	0.155	0.155	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.034	0.023	13.058	0.011	0.011	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.040	-0.005	8.645	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	27	PHE	0	-0.013	-0.021	8.670	0.047	0.047	0.000	0.000	0.000	0.000
17	A	28	VAL	0	0.035	0.023	2.891	-0.960	-0.315	0.106	-0.235	-0.517	-0.001
18	A	29	GLU	-1	-0.852	-0.908	5.577	-0.350	-0.350	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.000	-0.006	5.706	-0.644	-0.644	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.755	0.849	7.661	0.914	0.914	0.000	0.000	0.000	0.000
21	A	32	GLU	-1	-0.905	-0.936	8.101	-0.644	-0.644	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.002	-0.007	11.741	0.095	0.095	0.000	0.000	0.000	0.000
23	A	34	PRO	0	0.016	0.025	13.940	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.031	-0.037	14.453	0.059	0.059	0.000	0.000	0.000	0.000
25	A	36	PHE	0	-0.040	-0.014	12.696	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.850	-0.945	11.914	-0.178	-0.178	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.009	0.004	12.565	-0.101	-0.101	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.946	0.964	13.783	0.162	0.162	0.000	0.000	0.000	0.000
29	A	40	LEU	0	0.003	0.012	15.536	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.036	-0.011	14.540	0.032	0.032	0.000	0.000	0.000	0.000
31	A	42	PHE	0	0.065	0.040	18.609	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.028	0.027	21.994	0.016	0.016	0.000	0.000	0.000	0.000
33	A	44	ALA	0	-0.035	-0.046	23.734	0.004	0.004	0.000	0.000	0.000	0.000
34	A	45	GLY	0	0.043	0.041	26.171	0.001	0.001	0.000	0.000	0.000	0.000
35	A	46	SER	0	0.076	0.014	26.978	0.000	0.000	0.000	0.000	0.000	0.000
36	A	47	SER	0	-0.088	-0.046	27.555	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	48	GLN	0	-0.005	-0.020	28.369	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	49	ASP	-1	-0.780	-0.881	31.186	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.001	0.012	34.129	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.040	-0.029	36.719	0.002	0.002	0.000	0.000	0.000	0.000
41	A	52	ALA	0	-0.040	-0.021	38.079	0.001	0.001	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.012	0.008	36.343	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.075	0.030	34.496	0.000	0.000	0.000	0.000	0.000	0.000
44	A	55	VAL	0	-0.047	-0.015	34.216	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	56	ALA	0	-0.003	0.024	29.568	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	57	LEU	0	0.014	-0.006	29.931	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.010	-0.005	31.009	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	59	THR	0	-0.040	-0.045	30.909	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.023	-0.024	24.861	0.000	0.000	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.006	0.005	28.706	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	62	MET	0	-0.064	-0.019	30.901	0.000	0.000	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.017	0.010	26.532	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.023	0.008	28.326	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.761	-0.831	30.402	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.014	-0.009	33.464	0.004	0.004	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.014	0.025	31.374	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.012	-0.001	34.792	0.005	0.005	0.000	0.000	0.000	0.000
58	A	69	GLY	0	-0.036	-0.024	37.149	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.889	0.953	33.754	0.085	0.085	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.785	-0.898	36.935	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.029	0.014	33.726	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.016	0.010	34.012	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	74	ALA	0	-0.004	0.000	34.916	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.049	-0.012	29.940	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	76	ALA	0	-0.009	0.001	30.156	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	77	GLN	0	0.048	0.019	30.249	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	78	GLY	0	-0.029	-0.003	30.958	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	PHE	0	-0.022	-0.028	25.019	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.881	-0.939	26.752	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.048	-0.017	28.466	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.111	-0.058	25.791	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	83	GLY	0	-0.034	-0.010	24.675	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.058	-0.030	22.041	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.846	-0.910	21.149	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	86	PHE	0	0.014	0.001	21.399	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.013	0.011	21.611	0.015	0.015	0.000	0.000	0.000	0.000
77	A	88	ASN	0	-0.041	-0.032	22.531	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.039	0.029	23.930	0.012	0.012	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.001	0.013	23.929	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.007	-0.005	21.545	0.008	0.008	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.871	0.942	25.664	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.776	-0.872	22.326	0.019	0.019	0.000	0.000	0.000	0.000
83	A	94	MET	0	-0.010	0.018	17.601	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	95	ALA	0	-0.011	-0.007	22.458	0.011	0.011	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.037	-0.026	18.678	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.034	0.026	20.454	0.013	0.013	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.053	-0.042	17.646	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.009	0.008	17.914	0.021	0.021	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.840	0.939	16.101	0.087	0.087	0.000	0.000	0.000	0.000
90	A	101	SER	0	0.018	-0.009	17.299	0.039	0.039	0.000	0.000	0.000	0.000
91	A	102	LEU	0	0.032	0.021	17.642	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.026	-0.052	16.211	0.018	0.018	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.020	0.016	18.231	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	105	VAL	0	0.073	0.027	21.636	0.009	0.009	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.856	-0.919	23.254	-0.145	-0.145	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.810	0.899	23.204	0.160	0.160	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.864	0.915	18.105	0.344	0.344	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.849	-0.918	22.127	-0.239	-0.239	0.000	0.000	0.000	0.000
99	A	110	PRO	0	-0.078	-0.043	24.509	0.007	0.007	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.066	0.038	23.035	0.009	0.009	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.029	0.010	19.102	0.005	0.005	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.905	0.958	23.270	0.142	0.142	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.032	0.004	26.795	0.009	0.009	0.000	0.000	0.000	0.000
104	A	115	PHE	0	0.040	0.014	20.614	0.007	0.007	0.000	0.000	0.000	0.000
105	A	116	ALA	0	0.008	-0.001	24.607	0.007	0.007	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.938	-0.955	25.602	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.006	-0.007	27.039	0.009	0.009	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.004	0.002	23.477	0.009	0.009	0.000	0.000	0.000	0.000
109	A	120	GLY	0	-0.018	0.000	26.769	0.006	0.006	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.811	0.887	28.522	0.117	0.117	0.000	0.000	0.000	0.000
111	A	122	PRO	0	0.053	0.056	30.465	0.004	0.004	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.052	-0.050	33.012	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.079	-0.033	32.868	0.005	0.005	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.068	0.039	36.914	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.022	-0.011	40.047	0.002	0.002	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.901	-0.955	42.314	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	128	SER	0	0.029	-0.005	37.486	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.022	-0.014	38.508	0.002	0.002	0.000	0.000	0.000	0.000
119	A	130	ALA	0	-0.013	-0.005	39.982	0.003	0.003	0.000	0.000	0.000	0.000
120	A	131	ARG	1	0.821	0.876	35.571	0.035	0.035	0.000	0.000	0.000	0.000
121	A	132	ILE	0	0.030	0.003	34.836	0.003	0.003	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.834	0.897	38.376	0.024	0.024	0.000	0.000	0.000	0.000
123	A	134	ASN	0	-0.020	0.004	40.683	0.004	0.004	0.000	0.000	0.000	0.000
124	A	135	GLN	0	0.017	0.004	35.636	0.001	0.001	0.000	0.000	0.000	0.000
125	A	136	MET	0	-0.034	-0.009	35.365	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.022	-0.015	38.793	0.003	0.003	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.001	0.002	41.673	0.002	0.002	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.021	0.007	38.692	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	PHE	0	-0.005	-0.003	37.864	0.003	0.003	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.845	-0.898	41.276	0.008	0.008	0.000	0.000	0.000	0.000
131	A	142	TYR	0	0.007	-0.002	40.367	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	GLN	0	-0.040	-0.027	36.694	0.004	0.004	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.789	0.891	40.439	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	145	GLN	0	-0.034	-0.023	43.174	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	ASN	0	-0.015	-0.029	37.230	0.004	0.004	0.000	0.000	0.000	0.000
136	A	147	PRO	0	0.048	0.018	40.895	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.048	0.030	37.424	0.001	0.001	0.000	0.000	0.000	0.000
138	A	149	LYN	0	0.025	0.023	35.371	0.003	0.003	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.001	0.008	37.367	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.011	-0.006	38.771	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	SER	0	0.033	0.007	33.125	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	LEU	0	0.005	-0.001	35.884	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.819	-0.887	37.344	0.025	0.025	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.009	-0.004	34.915	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	MET	0	0.009	0.004	30.548	0.004	0.004	0.000	0.000	0.000	0.000
146	A	157	LYS	1	0.879	0.936	35.166	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.802	0.890	38.369	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.035	-0.012	32.316	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.024	-0.039	28.986	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	GLY	0	-0.002	0.011	35.515	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.048	-0.037	38.672	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	HIS	0	0.006	0.005	29.885	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	164	PRO	0	0.043	0.011	31.527	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	TYR	0	0.002	-0.002	25.683	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.003	0.016	31.442	0.003	0.003	0.000	0.000	0.000	0.000
156	A	167	HIS	0	-0.079	-0.037	33.821	0.005	0.005	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.016	0.011	33.656	0.002	0.002	0.000	0.000	0.000	0.000
158	A	169	SER	0	0.014	-0.022	29.974	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.844	-0.919	32.108	0.003	0.003	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.015	0.006	34.415	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.810	-0.910	37.332	0.005	0.005	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.048	0.002	40.707	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.804	0.885	43.877	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	175	SER	0	-0.034	-0.018	39.758	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	ILE	0	0.031	0.024	37.455	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	177	PRO	0	-0.018	-0.005	41.429	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	178	PRO	0	0.014	0.006	44.065	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.002	0.032	38.341	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	180	THR	0	0.023	0.009	41.802	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	LEU	0	0.056	0.008	40.002	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	ALA	0	-0.012	-0.002	39.583	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	183	GLN	0	0.059	0.034	38.981	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	184	LEU	0	0.020	0.023	35.266	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	LYS	1	0.964	0.980	34.885	0.044	0.044	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.001	0.006	35.452	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	187	PHE	0	-0.009	-0.009	29.712	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	188	HIS	0	-0.036	-0.019	28.960	0.002	0.002	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.010	0.004	30.444	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.894	0.969	31.346	0.036	0.036	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.020	-0.022	28.251	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.031	0.013	25.412	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	ALA	0	0.027	0.034	26.463	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	194	ALA	0	0.024	0.000	23.933	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	195	GLY	0	0.025	0.018	22.760	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	196	ASN	0	-0.097	-0.060	23.403	0.008	0.008	0.000	0.000	0.000	0.000
186	A	197	VAL	0	-0.043	-0.013	19.410	0.009	0.009	0.000	0.000	0.000	0.000
187	A	198	VAL	0	-0.041	-0.013	14.200	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	199	ILE	0	0.001	-0.017	15.214	0.016	0.016	0.000	0.000	0.000	0.000
189	A	200	ALA	0	-0.005	0.006	10.885	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.004	-0.011	10.669	0.095	0.095	0.000	0.000	0.000	0.000
191	A	202	VAL	0	-0.005	-0.004	6.483	-0.234	-0.234	0.000	0.000	0.000	0.000
192	A	203	GLY	0	0.040	0.025	8.691	0.268	0.268	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.760	-0.833	10.226	-0.641	-0.641	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.081	-0.037	11.681	0.120	0.120	0.000	0.000	0.000	0.000
195	A	206	SER	0	0.023	-0.024	11.398	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.863	0.903	11.319	0.637	0.637	0.000	0.000	0.000	0.000
197	A	208	SER	0	0.031	0.012	12.986	0.040	0.040	0.000	0.000	0.000	0.000
198	A	209	ASP	-1	-0.811	-0.860	15.466	-0.394	-0.394	0.000	0.000	0.000	0.000
199	A	210	ALA	0	0.017	0.006	12.754	0.046	0.046	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.869	-0.923	14.797	-0.405	-0.405	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.013	-0.002	17.185	0.045	0.045	0.000	0.000	0.000	0.000
202	A	213	ILE	0	0.007	0.005	16.830	0.037	0.037	0.000	0.000	0.000	0.000
203	A	214	ALA	0	0.012	0.003	16.147	0.037	0.037	0.000	0.000	0.000	0.000
204	A	215	ALA	0	0.000	-0.007	18.218	0.038	0.038	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.021	-0.008	21.540	0.018	0.018	0.000	0.000	0.000	0.000
206	A	217	VAL	0	0.000	-0.010	19.673	0.025	0.025	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.012	-0.021	21.101	0.022	0.022	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.047	-0.029	22.897	0.021	0.021	0.000	0.000	0.000	0.000
209	A	220	ALA	0	-0.054	-0.021	25.736	0.017	0.017	0.000	0.000	0.000	0.000
210	A	221	LEU	0	-0.018	0.010	22.677	0.012	0.012	0.000	0.000	0.000	0.000
211	A	222	PRO	0	-0.009	0.007	27.150	0.002	0.002	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.821	0.925	27.779	0.129	0.129	0.000	0.000	0.000	0.000
213	A	224	GLY	0	0.021	-0.003	28.641	0.009	0.009	0.000	0.000	0.000	0.000
214	A	225	PRO	0	-0.019	-0.009	27.529	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	226	ALA	0	0.040	0.026	24.237	0.001	0.001	0.000	0.000	0.000	0.000
216	A	227	LEU	0	-0.073	-0.040	26.020	0.009	0.009	0.000	0.000	0.000	0.000
217	A	228	ALA	0	-0.015	-0.007	26.758	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.961	0.973	21.192	0.005	0.005	0.000	0.000	0.000	0.000
219	A	230	ILE	0	-0.032	-0.011	27.141	0.001	0.001	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.928	-0.954	28.489	0.011	0.011	0.000	0.000	0.000	0.000
221	A	232	GLN	0	0.019	-0.009	26.692	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	PRO	0	-0.037	0.001	30.323	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	234	ALA	0	-0.002	-0.001	33.312	0.003	0.003	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.807	-0.909	33.870	0.063	0.063	0.000	0.000	0.000	0.000
225	A	236	PRO	0	-0.006	0.023	35.716	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.938	0.966	38.694	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	238	ALA	0	0.067	0.036	40.760	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	SER	0	-0.102	-0.065	41.708	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	240	ILE	0	0.056	0.021	42.265	0.002	0.002	0.000	0.000	0.000	0.000
230	A	241	GLY	0	-0.051	-0.022	43.622	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	242	HIS	0	0.019	0.005	44.369	0.004	0.004	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.032	-0.014	42.561	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.783	-0.872	46.584	0.027	0.027	0.000	0.000	0.000	0.000
234	A	245	PHE	0	0.007	-0.008	45.794	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	246	PRO	0	0.007	-0.003	48.660	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	SER	0	-0.047	-0.002	46.538	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	SER	0	0.050	-0.004	47.989	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.059	-0.019	43.153	0.003	0.003	0.000	0.000	0.000	0.000
239	A	250	THR	0	0.038	0.020	43.873	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.010	-0.005	38.959	0.004	0.004	0.000	0.000	0.000	0.000
241	A	252	LEU	0	-0.016	-0.017	39.156	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	253	MET	0	-0.002	-0.006	33.783	0.003	0.003	0.000	0.000	0.000	0.000
243	A	254	LEU	0	-0.016	-0.004	35.326	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	255	ALA	0	0.032	0.004	32.742	0.005	0.005	0.000	0.000	0.000	0.000
245	A	256	GLN	0	0.043	0.000	32.143	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	257	LEU	0	0.000	0.007	30.652	0.005	0.005	0.000	0.000	0.000	0.000
247	A	258	GLY	0	0.020	0.005	27.025	0.004	0.004	0.000	0.000	0.000	0.000
248	A	259	ILE	0	-0.017	-0.006	21.060	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.787	-0.898	22.644	0.081	0.081	0.000	0.000	0.000	0.000
250	A	261	ARG	1	0.847	0.894	13.196	-0.248	-0.248	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.926	-0.964	17.374	0.101	0.101	0.000	0.000	0.000	0.000
252	A	263	ASP	-1	-0.832	-0.905	18.408	0.150	0.150	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.013	-0.005	18.755	0.027	0.027	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.869	-0.901	19.165	0.194	0.194	0.000	0.000	0.000	0.000
255	A	266	TYR	0	0.046	0.022	15.125	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	267	ALA	0	0.035	0.018	15.858	0.003	0.003	0.000	0.000	0.000	0.000
257	A	268	ALA	0	0.013	0.004	17.666	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.000	-0.021	21.268	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	270	SER	0	-0.027	-0.014	18.535	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	271	LEU	0	0.013	0.012	19.737	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.044	0.005	21.469	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.010	0.002	23.503	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	274	GLN	0	-0.019	-0.014	19.378	0.003	0.003	0.000	0.000	0.000	0.000
264	A	275	ILE	0	-0.002	0.011	23.927	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.018	-0.002	26.862	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	277	GLY	0	0.017	-0.011	27.642	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.043	0.038	24.704	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	279	GLY	0	-0.004	-0.003	24.209	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	280	GLY	0	0.062	0.027	25.748	0.008	0.008	0.000	0.000	0.000	0.000
270	A	281	PHE	0	-0.035	-0.044	27.998	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	282	GLY	0	-0.005	-0.002	29.634	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	283	THR	0	0.004	0.028	27.574	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.862	0.902	30.196	-0.131	-0.131	0.000	0.000	0.000	0.000
274	A	285	LEU	0	0.025	-0.001	31.443	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	286	MET	0	-0.019	0.020	31.406	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	287	SER	0	-0.002	0.013	34.107	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	288	GLU	-1	-0.783	-0.878	35.885	0.077	0.077	0.000	0.000	0.000	0.000
278	A	289	VAL	0	0.011	0.006	37.607	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	290	ARG	1	0.815	0.903	35.585	-0.090	-0.090	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.862	-0.908	36.413	0.082	0.082	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.818	0.896	38.699	-0.090	-0.090	0.000	0.000	0.000	0.000
282	A	293	ARG	1	0.830	0.897	41.179	-0.072	-0.072	0.000	0.000	0.000	0.000
283	A	294	GLY	0	0.002	0.030	41.865	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	295	LEU	0	-0.058	-0.050	41.855	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	296	THR	0	-0.058	-0.050	37.067	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	297	TYR	0	-0.009	-0.012	37.109	0.001	0.001	0.000	0.000	0.000	0.000
287	A	298	GLY	0	0.000	-0.015	33.869	0.005	0.005	0.000	0.000	0.000	0.000
288	A	299	VAL	0	-0.020	-0.004	33.226	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	300	TYR	0	-0.013	0.001	28.291	0.006	0.006	0.000	0.000	0.000	0.000
290	A	301	SER	0	0.011	-0.005	27.868	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	302	GLY	0	0.009	0.008	25.258	0.014	0.014	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.008	0.011	22.676	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	304	THR	0	-0.015	0.002	22.511	0.011	0.011	0.000	0.000	0.000	0.000
294	A	305	PRO	0	-0.026	-0.002	19.873	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	306	MET	0	-0.032	0.004	20.869	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	307	GLN	0	0.017	0.008	22.007	0.007	0.007	0.000	0.000	0.000	0.000
297	A	308	ALA	0	0.007	0.023	22.930	0.002	0.002	0.000	0.000	0.000	0.000
298	A	309	ARG	1	0.843	0.881	25.183	-0.064	-0.064	0.000	0.000	0.000	0.000
299	A	310	GLY	0	0.035	0.044	25.315	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	311	PRO	0	-0.025	-0.002	26.283	0.003	0.003	0.000	0.000	0.000	0.000
301	A	312	PHE	0	0.004	0.002	26.865	0.009	0.009	0.000	0.000	0.000	0.000
302	A	313	MET	0	-0.020	-0.020	28.622	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	314	ILE	0	0.038	0.004	29.835	0.010	0.010	0.000	0.000	0.000	0.000
304	A	315	ASN	0	-0.056	-0.017	31.210	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	316	LEU	0	0.046	0.023	33.724	0.005	0.005	0.000	0.000	0.000	0.000
306	A	317	GLN	0	-0.029	-0.006	36.319	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	318	THR	0	0.040	0.035	39.493	0.003	0.003	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.888	0.936	42.643	-0.041	-0.041	0.000	0.000	0.000	0.000
309	A	320	ALA	0	0.094	0.036	46.309	0.001	0.001	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.751	-0.851	48.155	0.035	0.035	0.000	0.000	0.000	0.000
311	A	322	MET	0	-0.007	-0.013	46.300	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	SER	0	-0.028	0.022	44.800	0.003	0.003	0.000	0.000	0.000	0.000
313	A	324	GLU	-1	-0.797	-0.924	45.162	0.041	0.041	0.000	0.000	0.000	0.000
314	A	325	GLY	0	-0.029	-0.016	46.815	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	THR	0	-0.009	-0.037	40.987	0.003	0.003	0.000	0.000	0.000	0.000
316	A	327	LEU	0	-0.003	0.006	40.666	0.004	0.004	0.000	0.000	0.000	0.000
317	A	328	LYS	1	0.945	0.975	41.798	-0.043	-0.043	0.000	0.000	0.000	0.000
318	A	329	LEU	0	0.044	0.037	40.764	0.002	0.002	0.000	0.000	0.000	0.000
319	A	330	VAL	0	0.015	0.005	36.386	0.004	0.004	0.000	0.000	0.000	0.000
320	A	331	GLN	0	-0.004	-0.009	37.839	0.003	0.003	0.000	0.000	0.000	0.000
321	A	332	ASP	-1	-0.890	-0.934	39.249	0.065	0.065	0.000	0.000	0.000	0.000
322	A	333	VAL	0	-0.053	-0.035	35.455	0.004	0.004	0.000	0.000	0.000	0.000
323	A	334	PHE	0	-0.006	-0.008	31.715	0.006	0.006	0.000	0.000	0.000	0.000
324	A	335	ALA	0	0.012	-0.009	35.454	0.004	0.004	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.863	-0.923	37.543	0.091	0.091	0.000	0.000	0.000	0.000
326	A	337	TYR	0	-0.057	-0.040	27.558	0.005	0.005	0.000	0.000	0.000	0.000
327	A	338	LEU	0	-0.007	0.010	31.494	0.007	0.007	0.000	0.000	0.000	0.000
328	A	339	LYS	1	0.932	0.991	34.035	-0.075	-0.075	0.000	0.000	0.000	0.000
329	A	340	ASN	0	-0.076	-0.083	36.031	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	341	GLY	0	-0.013	0.019	31.737	0.004	0.004	0.000	0.000	0.000	0.000
331	A	342	PRO	0	-0.026	-0.010	27.541	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	343	THR	0	-0.001	-0.041	30.501	0.000	0.000	0.000	0.000	0.000	0.000
333	A	344	GLN	0	0.029	-0.014	25.674	0.007	0.007	0.000	0.000	0.000	0.000
334	A	345	LYS	1	0.910	0.961	27.311	-0.138	-0.138	0.000	0.000	0.000	0.000
335	A	346	GLU	-1	-0.782	-0.839	27.327	0.148	0.148	0.000	0.000	0.000	0.000
336	A	347	LEU	0	0.013	0.008	23.107	0.013	0.013	0.000	0.000	0.000	0.000
337	A	348	ASP	-1	-0.842	-0.928	22.973	0.244	0.244	0.000	0.000	0.000	0.000
338	A	349	ASP	-1	-0.830	-0.903	22.473	0.200	0.200	0.000	0.000	0.000	0.000
339	A	350	ALA	0	0.039	0.032	22.567	0.016	0.016	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.802	0.903	18.871	-0.298	-0.298	0.000	0.000	0.000	0.000
341	A	352	ARG	1	0.868	0.927	17.976	-0.173	-0.173	0.000	0.000	0.000	0.000
342	A	353	GLU	-1	-0.976	-0.990	18.481	0.248	0.248	0.000	0.000	0.000	0.000
343	A	354	LEU	0	-0.054	-0.031	15.248	0.019	0.019	0.000	0.000	0.000	0.000
344	A	355	ALA	0	-0.009	0.000	13.902	0.072	0.072	0.000	0.000	0.000	0.000
345	A	356	GLY	0	-0.020	-0.005	13.449	0.061	0.061	0.000	0.000	0.000	0.000
346	A	357	SER	0	0.007	-0.001	14.161	0.016	0.016	0.000	0.000	0.000	0.000
347	A	358	PHE	0	-0.076	-0.048	8.308	0.085	0.085	0.000	0.000	0.000	0.000
348	A	359	PRO	0	0.005	0.018	9.908	0.143	0.143	0.000	0.000	0.000	0.000
349	A	360	LEU	0	-0.030	-0.047	5.539	0.128	0.128	0.000	0.000	0.000	0.000
350	A	361	SER	0	0.002	0.008	4.756	0.573	0.782	-0.001	-0.020	-0.187	0.000
351	A	362	THR	0	-0.012	-0.004	6.114	-0.364	-0.364	0.000	0.000	0.000	0.000
352	A	363	ALA	0	-0.032	0.001	6.619	-0.158	-0.158	0.000	0.000	0.000	0.000
353	A	364	SER	0	0.017	-0.011	7.960	-0.215	-0.215	0.000	0.000	0.000	0.000
354	A	365	ASN	0	0.061	0.010	8.502	-0.028	-0.028	0.000	0.000	0.000	0.000
355	A	366	ALA	0	0.019	0.011	9.540	-0.034	-0.034	0.000	0.000	0.000	0.000
356	A	367	ASP	-1	-0.855	-0.894	9.734	0.290	0.290	0.000	0.000	0.000	0.000
357	A	368	ILE	0	0.005	-0.005	4.402	-0.008	0.131	-0.001	-0.010	-0.128	0.000
358	A	369	VAL	0	0.004	-0.002	7.436	-0.109	-0.109	0.000	0.000	0.000	0.000
359	A	370	GLY	0	-0.011	-0.005	9.783	0.002	0.002	0.000	0.000	0.000	0.000
360	A	371	GLN	0	-0.021	-0.016	7.762	-0.013	-0.013	0.000	0.000	0.000	0.000
361	A	372	LEU	0	0.016	0.008	5.026	0.001	0.001	0.000	0.000	0.000	0.000
362	A	373	GLY	0	0.019	-0.006	8.827	0.001	0.001	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.010	0.001	12.264	0.008	0.008	0.000	0.000	0.000	0.000
364	A	375	MET	0	-0.012	-0.006	6.122	0.076	0.076	0.000	0.000	0.000	0.000
365	A	376	GLY	0	0.006	0.009	11.394	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	377	PHE	0	-0.052	-0.030	13.377	0.021	0.021	0.000	0.000	0.000	0.000
367	A	378	TYR	0	-0.069	-0.083	15.403	0.011	0.011	0.000	0.000	0.000	0.000
368	A	379	ASN	0	-0.088	-0.029	15.007	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	380	LEU	0	0.032	0.037	11.700	0.033	0.033	0.000	0.000	0.000	0.000
370	A	381	PRO	0	0.013	0.000	11.589	-0.069	-0.069	0.000	0.000	0.000	0.000
371	A	382	LEU	0	0.017	-0.005	7.428	0.070	0.070	0.000	0.000	0.000	0.000
372	A	383	SER	0	-0.002	-0.005	6.609	-0.249	-0.249	0.000	0.000	0.000	0.000
373	A	384	TYR	0	-0.017	-0.002	7.788	0.244	0.244	0.000	0.000	0.000	0.000
374	A	385	LEU	0	0.017	0.003	2.973	-0.388	-0.006	0.046	-0.101	-0.327	0.000
375	A	386	GLU	-1	-0.846	-0.944	4.453	1.628	1.792	-0.001	-0.025	-0.138	0.000
376	A	387	ASP	-1	-0.808	-0.873	7.045	0.340	0.340	0.000	0.000	0.000	0.000
377	A	388	PHE	0	-0.008	0.002	10.059	-0.162	-0.162	0.000	0.000	0.000	0.000
378	A	389	MET	0	-0.002	0.015	7.417	-0.177	-0.177	0.000	0.000	0.000	0.000
379	A	390	ARG	1	0.827	0.907	10.492	-0.770	-0.770	0.000	0.000	0.000	0.000
380	A	391	GLN	0	0.026	0.003	12.126	-0.081	-0.081	0.000	0.000	0.000	0.000
381	A	392	SER	0	-0.009	-0.019	14.648	-0.097	-0.097	0.000	0.000	0.000	0.000
382	A	393	GLN	0	-0.036	-0.040	14.005	-0.115	-0.115	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.932	-0.959	15.272	0.393	0.393	0.000	0.000	0.000	0.000
384	A	395	LEU	0	-0.073	-0.001	18.281	-0.044	-0.044	0.000	0.000	0.000	0.000
385	A	396	THR	0	0.026	-0.025	20.981	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	397	VAL	0	0.034	0.009	24.559	0.000	0.000	0.000	0.000	0.000	0.000
387	A	398	GLU	-1	-0.875	-0.911	27.586	0.153	0.153	0.000	0.000	0.000	0.000
388	A	399	GLN	0	0.048	0.025	22.573	0.007	0.007	0.000	0.000	0.000	0.000
389	A	400	VAL	0	0.010	0.019	23.649	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	401	LYS	1	0.871	0.948	26.034	-0.119	-0.119	0.000	0.000	0.000	0.000
391	A	402	ALA	0	-0.014	0.007	28.424	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	403	ALA	0	0.029	0.016	24.805	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	404	MET	0	-0.036	-0.011	26.544	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	405	ASN	0	-0.098	-0.087	28.437	-0.016	-0.016	0.000	0.000	0.000	0.000
395	A	406	LYS	1	0.802	0.899	25.495	-0.146	-0.146	0.000	0.000	0.000	0.000
396	A	407	HIS	1	0.794	0.887	24.738	-0.136	-0.136	0.000	0.000	0.000	0.000
397	A	408	LEU	0	-0.006	0.023	28.793	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	409	ASN	0	-0.026	-0.037	31.846	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	410	VAL	0	0.034	0.015	35.622	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	411	ASP	-1	-0.885	-0.922	38.087	0.058	0.058	0.000	0.000	0.000	0.000
401	A	412	LYS	1	0.896	0.945	35.606	-0.068	-0.068	0.000	0.000	0.000	0.000
402	A	413	MET	0	-0.075	0.012	33.814	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	414	VAL	0	-0.048	-0.015	37.142	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	415	ILE	0	-0.029	-0.028	37.809	0.003	0.003	0.000	0.000	0.000	0.000
405	A	416	VAL	0	-0.013	-0.003	39.366	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	417	SER	0	-0.007	0.004	40.154	0.003	0.003	0.000	0.000	0.000	0.000
407	A	418	ALA	0	-0.011	0.000	42.261	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	419	GLY	0	0.003	-0.010	43.960	0.002	0.002	0.000	0.000	0.000	0.000
409	A	420	PRO	0	-0.039	0.013	46.706	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	421	THR	0	-0.025	-0.033	50.236	0.002	0.002	0.000	0.000	0.000	0.000
411	A	422	VAL	0	-0.053	-0.038	51.410	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	423	ALA	0	-0.011	-0.001	53.537	0.001	0.001	0.000	0.000	0.000	0.000
413	A	424	GLN	0	0.023	0.016	52.151	0.000	0.000	0.000	0.000	0.000	0.000
414	A	425	LYS	1	0.841	0.918	52.494	-0.035	-0.035	0.000	0.000	0.000	0.000
415	A	426	PRO	0	-0.027	0.002	50.120	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)