FMO DATABASE

FMODB ID: QNY1Y

Calculation Name: 4JGW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q61193

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6134449.722213
FMO2-HF: Nuclear repulsion	5980610.825303
FMO2-HF: Total energy	-153838.89691
FMO2-MP2: Total energy	-154291.845786

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:50:GLU)

Summations of interaction energy for fragment #1(A:50:GLU)

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.
-2.7199999999999	-0.42699999999993	0.144	-0.746	-1.692	0.002

Interaction energy analysis for fragmet #1(A:50:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.971 / q_NPA : -0.994

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	52	GLU	-1	-0.867	-0.930	3.817	27.536	28.892	-0.012	-0.516	-0.828	0.003
4	A	53	ALA	0	-0.070	-0.038	6.213	-1.330	-1.330	0.000	0.000	0.000	0.000
5	A	54	SER	0	-0.022	-0.012	9.684	-2.015	-2.015	0.000	0.000	0.000	0.000
6	A	55	VAL	0	0.038	0.025	10.103	1.119	1.119	0.000	0.000	0.000	0.000
7	A	56	SER	0	-0.041	-0.005	12.583	-1.264	-1.264	0.000	0.000	0.000	0.000
8	A	57	VAL	0	-0.009	-0.026	15.793	0.464	0.464	0.000	0.000	0.000	0.000
9	A	58	TRP	0	-0.069	-0.032	17.707	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	59	ASP	-1	-0.749	-0.846	21.591	12.376	12.376	0.000	0.000	0.000	0.000
11	A	60	GLU	-1	-0.828	-0.894	23.362	11.633	11.633	0.000	0.000	0.000	0.000
12	A	61	GLU	-1	-0.829	-0.896	26.346	9.740	9.740	0.000	0.000	0.000	0.000
13	A	62	GLU	-1	-0.867	-0.921	27.889	10.312	10.312	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.866	-0.924	31.313	8.010	8.010	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.058	0.040	33.897	-0.185	-0.185	0.000	0.000	0.000	0.000
16	A	65	ALA	0	-0.052	-0.042	29.418	0.062	0.062	0.000	0.000	0.000	0.000
17	A	66	THR	0	-0.005	-0.007	27.011	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	67	PHE	0	-0.010	-0.025	23.515	0.379	0.379	0.000	0.000	0.000	0.000
19	A	68	THR	0	-0.011	-0.027	19.231	-0.149	-0.149	0.000	0.000	0.000	0.000
20	A	69	VAL	0	-0.039	-0.013	18.021	0.581	0.581	0.000	0.000	0.000	0.000
21	A	70	THR	0	-0.057	-0.035	13.563	0.213	0.213	0.000	0.000	0.000	0.000
22	A	71	SER	0	-0.009	-0.013	13.245	0.686	0.686	0.000	0.000	0.000	0.000
23	A	72	ARG	1	0.909	0.953	8.305	-22.067	-22.067	0.000	0.000	0.000	0.000
24	A	73	GLN	0	-0.020	-0.019	8.985	-0.594	-0.594	0.000	0.000	0.000	0.000
25	A	74	TYR	0	-0.009	-0.026	3.030	-1.878	-1.232	0.158	-0.212	-0.593	-0.001
26	A	75	ARG	1	0.933	0.953	5.244	-32.869	-32.728	-0.001	-0.010	-0.130	0.000
27	A	76	PRO	0	-0.013	0.006	4.586	5.929	6.079	-0.001	-0.008	-0.141	0.000
28	A	77	LEU	0	-0.015	-0.004	5.093	0.885	0.885	0.000	0.000	0.000	0.000
29	A	78	ASP	-1	-0.841	-0.921	5.878	20.873	20.873	0.000	0.000	0.000	0.000
30	A	79	PRO	0	-0.012	-0.029	8.584	-0.612	-0.612	0.000	0.000	0.000	0.000
31	A	80	LEU	0	-0.044	-0.022	9.947	-1.185	-1.185	0.000	0.000	0.000	0.000
32	A	81	ALA	0	-0.027	0.011	10.849	-1.319	-1.319	0.000	0.000	0.000	0.000
33	A	82	PRO	0	-0.017	-0.013	12.519	0.186	0.186	0.000	0.000	0.000	0.000
34	A	83	LEU	0	-0.006	-0.013	10.459	1.169	1.169	0.000	0.000	0.000	0.000
35	A	84	PRO	0	0.005	0.020	7.137	-1.285	-1.285	0.000	0.000	0.000	0.000
36	A	85	PRO	0	0.017	0.009	10.381	-0.475	-0.475	0.000	0.000	0.000	0.000
37	A	86	PRO	0	0.007	0.012	10.018	1.641	1.641	0.000	0.000	0.000	0.000
38	A	87	ARG	1	0.933	0.971	5.943	-32.882	-32.882	0.000	0.000	0.000	0.000
39	A	88	SER	0	-0.002	-0.013	10.235	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	89	SER	0	-0.047	-0.016	13.449	0.815	0.815	0.000	0.000	0.000	0.000
41	A	90	ARG	1	0.769	0.866	15.805	-11.576	-11.576	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.912	0.955	13.803	-17.793	-17.793	0.000	0.000	0.000	0.000
43	A	92	LEU	0	-0.001	0.030	21.057	-0.171	-0.171	0.000	0.000	0.000	0.000
44	A	93	ARG	1	0.858	0.918	22.267	-11.949	-11.949	0.000	0.000	0.000	0.000
45	A	94	ALA	0	0.003	-0.011	25.885	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	95	GLY	0	0.035	0.026	29.653	0.101	0.101	0.000	0.000	0.000	0.000
47	A	96	THR	0	0.023	0.004	32.250	0.030	0.030	0.000	0.000	0.000	0.000
48	A	97	LEU	0	0.045	0.019	34.211	0.263	0.263	0.000	0.000	0.000	0.000
49	A	98	GLU	-1	-0.800	-0.897	35.342	8.029	8.029	0.000	0.000	0.000	0.000
50	A	99	ALA	0	-0.060	-0.024	32.399	0.117	0.117	0.000	0.000	0.000	0.000
51	A	100	LEU	0	-0.024	-0.009	29.820	0.358	0.358	0.000	0.000	0.000	0.000
52	A	101	VAL	0	0.045	0.020	30.552	0.345	0.345	0.000	0.000	0.000	0.000
53	A	102	ARG	1	0.788	0.877	32.151	-8.360	-8.360	0.000	0.000	0.000	0.000
54	A	103	HIS	1	0.847	0.928	23.326	-11.557	-11.557	0.000	0.000	0.000	0.000
55	A	104	LEU	0	-0.020	-0.001	27.216	0.400	0.400	0.000	0.000	0.000	0.000
56	A	105	LEU	0	-0.014	-0.006	28.492	0.189	0.189	0.000	0.000	0.000	0.000
57	A	106	ASP	-1	-0.851	-0.915	25.523	11.150	11.150	0.000	0.000	0.000	0.000
58	A	107	ALA	0	0.005	-0.010	26.107	0.319	0.319	0.000	0.000	0.000	0.000
59	A	108	ARG	1	0.913	0.954	21.994	-11.130	-11.130	0.000	0.000	0.000	0.000
60	A	109	THR	0	-0.012	-0.021	21.007	0.828	0.828	0.000	0.000	0.000	0.000
61	A	110	ALA	0	0.015	0.011	20.998	0.484	0.484	0.000	0.000	0.000	0.000
62	A	111	GLY	0	-0.012	-0.001	17.537	0.664	0.664	0.000	0.000	0.000	0.000
63	A	112	ALA	0	-0.019	-0.004	16.272	0.985	0.985	0.000	0.000	0.000	0.000
64	A	113	ASP	-1	-0.783	-0.881	17.952	13.743	13.743	0.000	0.000	0.000	0.000
65	A	114	MET	0	0.039	0.022	14.131	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	115	MET	0	-0.025	-0.001	18.827	-0.415	-0.415	0.000	0.000	0.000	0.000
67	A	116	PHE	0	0.029	0.013	20.942	-0.485	-0.485	0.000	0.000	0.000	0.000
68	A	117	THR	0	0.089	0.030	23.936	-0.390	-0.390	0.000	0.000	0.000	0.000
69	A	118	PRO	0	-0.001	0.008	22.773	-0.430	-0.430	0.000	0.000	0.000	0.000
70	A	119	ALA	0	0.028	0.014	24.468	-0.353	-0.353	0.000	0.000	0.000	0.000
71	A	120	LEU	0	0.006	0.014	26.351	-0.415	-0.415	0.000	0.000	0.000	0.000
72	A	121	LEU	0	-0.004	-0.013	28.970	-0.335	-0.335	0.000	0.000	0.000	0.000
73	A	122	ALA	0	-0.013	0.012	28.661	-0.281	-0.281	0.000	0.000	0.000	0.000
74	A	123	THR	0	-0.013	-0.042	29.141	-0.317	-0.317	0.000	0.000	0.000	0.000
75	A	124	HIS	0	0.002	0.019	31.852	-0.522	-0.522	0.000	0.000	0.000	0.000
76	A	125	ARG	1	0.847	0.924	34.356	-8.100	-8.100	0.000	0.000	0.000	0.000
77	A	126	ALA	0	-0.016	0.002	34.796	-0.200	-0.200	0.000	0.000	0.000	0.000
78	A	127	PHE	0	-0.009	-0.011	32.394	-0.075	-0.075	0.000	0.000	0.000	0.000
79	A	128	THR	0	-0.012	0.004	36.510	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	129	SER	0	0.025	0.009	39.213	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	130	THR	0	0.049	0.004	38.552	0.033	0.033	0.000	0.000	0.000	0.000
82	A	131	PRO	0	0.018	0.007	39.975	0.078	0.078	0.000	0.000	0.000	0.000
83	A	132	ALA	0	-0.014	0.002	41.219	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	133	LEU	0	0.006	0.005	33.947	0.028	0.028	0.000	0.000	0.000	0.000
85	A	134	PHE	0	0.025	-0.005	37.984	0.083	0.083	0.000	0.000	0.000	0.000
86	A	135	GLY	0	0.014	-0.002	39.610	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	136	LEU	0	0.073	0.036	38.213	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	137	VAL	0	-0.036	-0.012	34.952	0.109	0.109	0.000	0.000	0.000	0.000
89	A	138	ALA	0	-0.012	-0.014	37.608	0.020	0.020	0.000	0.000	0.000	0.000
90	A	139	ASP	-1	-0.810	-0.877	40.935	6.997	6.997	0.000	0.000	0.000	0.000
91	A	140	ARG	1	0.887	0.955	33.350	-8.595	-8.595	0.000	0.000	0.000	0.000
92	A	141	LEU	0	-0.012	-0.017	36.269	0.063	0.063	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.757	-0.862	39.239	6.702	6.702	0.000	0.000	0.000	0.000
94	A	143	ALA	0	-0.079	-0.023	40.507	-0.120	-0.120	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.038	-0.047	35.380	0.090	0.090	0.000	0.000	0.000	0.000
96	A	145	GLU	-1	-0.783	-0.866	40.081	6.865	6.865	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.050	-0.021	42.917	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	147	TYR	0	-0.043	-0.006	36.394	0.049	0.049	0.000	0.000	0.000	0.000
99	A	148	PRO	0	0.035	0.016	37.684	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	149	PRO	0	0.071	0.017	38.324	0.192	0.192	0.000	0.000	0.000	0.000
101	A	150	GLY	0	0.014	0.019	35.599	0.120	0.120	0.000	0.000	0.000	0.000
102	A	151	GLU	-1	-0.859	-0.926	33.037	9.132	9.132	0.000	0.000	0.000	0.000
103	A	152	LEU	0	0.002	0.017	34.532	0.218	0.218	0.000	0.000	0.000	0.000
104	A	153	GLU	-1	-0.898	-0.941	35.216	8.586	8.586	0.000	0.000	0.000	0.000
105	A	154	ARG	1	0.833	0.904	28.847	-9.350	-9.350	0.000	0.000	0.000	0.000
106	A	155	THR	0	-0.015	-0.015	31.488	0.307	0.307	0.000	0.000	0.000	0.000
107	A	156	THR	0	0.008	0.001	32.832	0.025	0.025	0.000	0.000	0.000	0.000
108	A	157	GLY	0	0.015	0.017	32.230	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	158	VAL	0	-0.050	-0.019	27.973	0.214	0.214	0.000	0.000	0.000	0.000
110	A	159	ALA	0	0.027	0.011	30.340	0.135	0.135	0.000	0.000	0.000	0.000
111	A	160	ILE	0	-0.009	-0.006	33.368	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	161	SER	0	-0.008	0.003	28.432	0.138	0.138	0.000	0.000	0.000	0.000
113	A	162	VAL	0	0.009	0.003	28.797	0.187	0.187	0.000	0.000	0.000	0.000
114	A	163	LEU	0	0.010	-0.001	30.703	0.010	0.010	0.000	0.000	0.000	0.000
115	A	164	SER	0	-0.048	-0.019	31.802	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	165	THR	0	-0.002	-0.008	27.350	0.106	0.106	0.000	0.000	0.000	0.000
117	A	166	TRP	0	-0.052	-0.024	30.563	0.024	0.024	0.000	0.000	0.000	0.000
118	A	167	LEU	0	-0.018	0.000	32.764	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	168	ALA	0	-0.034	-0.021	31.641	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	169	SER	0	-0.082	-0.050	29.606	0.189	0.189	0.000	0.000	0.000	0.000
121	A	170	HIS	0	-0.027	-0.020	30.098	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	171	PRO	0	0.062	0.038	34.763	-0.233	-0.233	0.000	0.000	0.000	0.000
123	A	172	GLU	-1	-0.858	-0.941	37.983	8.000	8.000	0.000	0.000	0.000	0.000
124	A	173	ASP	-1	-0.826	-0.886	36.167	8.434	8.434	0.000	0.000	0.000	0.000
125	A	174	PHE	0	-0.051	-0.024	36.568	-0.224	-0.224	0.000	0.000	0.000	0.000
126	A	175	GLY	0	0.069	0.021	41.791	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	176	SER	0	0.001	-0.009	45.549	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	177	GLU	-1	-0.967	-0.987	45.504	6.827	6.827	0.000	0.000	0.000	0.000
129	A	178	VAL	0	-0.032	-0.007	42.260	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	179	LYS	1	0.867	0.922	45.536	-6.266	-6.266	0.000	0.000	0.000	0.000
131	A	180	GLY	0	0.031	0.007	48.325	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	181	GLN	0	0.020	-0.001	43.190	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	182	LEU	0	0.000	0.018	43.825	0.117	0.117	0.000	0.000	0.000	0.000
134	A	183	ASP	-1	-0.818	-0.889	45.037	6.373	6.373	0.000	0.000	0.000	0.000
135	A	184	ARG	1	0.734	0.842	44.411	-6.964	-6.964	0.000	0.000	0.000	0.000
136	A	185	LEU	0	0.000	0.014	39.427	0.062	0.062	0.000	0.000	0.000	0.000
137	A	186	GLU	-1	-0.826	-0.914	43.312	6.718	6.718	0.000	0.000	0.000	0.000
138	A	187	SER	0	-0.030	-0.030	45.137	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	188	PHE	0	0.036	0.016	39.514	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	189	LEU	0	-0.013	0.002	39.476	0.050	0.050	0.000	0.000	0.000	0.000
141	A	190	LEU	0	-0.033	-0.018	43.414	0.001	0.001	0.000	0.000	0.000	0.000
142	A	191	ARG	1	0.726	0.855	46.095	-6.712	-6.712	0.000	0.000	0.000	0.000
143	A	192	THR	0	-0.018	-0.024	42.433	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	193	GLY	0	-0.042	0.002	44.069	0.030	0.030	0.000	0.000	0.000	0.000
145	A	194	TYR	0	-0.035	-0.020	34.765	0.114	0.114	0.000	0.000	0.000	0.000
146	A	204	SER	0	0.038	0.010	36.982	0.029	0.029	0.000	0.000	0.000	0.000
147	A	205	ALA	0	0.045	0.013	38.597	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	206	ASP	-1	-0.814	-0.910	38.621	7.753	7.753	0.000	0.000	0.000	0.000
149	A	207	LEU	0	-0.030	-0.001	36.187	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	208	ILE	0	0.030	0.019	39.140	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	209	ARG	1	0.849	0.917	41.022	-7.719	-7.719	0.000	0.000	0.000	0.000
152	A	210	ASN	0	-0.019	-0.026	38.374	-0.243	-0.243	0.000	0.000	0.000	0.000
153	A	211	LEU	0	0.008	0.010	39.150	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	212	ARG	1	0.779	0.869	42.415	-6.780	-6.780	0.000	0.000	0.000	0.000
155	A	213	ALA	0	-0.054	-0.011	44.290	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	214	ARG	1	0.823	0.925	41.083	-7.920	-7.920	0.000	0.000	0.000	0.000
157	A	231	ASP	-1	-0.968	-0.995	63.424	4.875	4.875	0.000	0.000	0.000	0.000
158	A	232	SER	0	-0.035	-0.006	63.808	0.000	0.000	0.000	0.000	0.000	0.000
159	A	233	PRO	0	-0.015	-0.014	61.125	0.063	0.063	0.000	0.000	0.000	0.000
160	A	234	ALA	0	0.005	0.010	57.619	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	235	ASP	-1	-0.755	-0.850	59.594	5.280	5.280	0.000	0.000	0.000	0.000
162	A	236	PRO	0	0.010	0.015	56.386	0.094	0.094	0.000	0.000	0.000	0.000
163	A	237	THR	0	-0.097	-0.094	55.691	0.104	0.104	0.000	0.000	0.000	0.000
164	A	238	ASP	-1	-0.829	-0.927	57.297	5.459	5.459	0.000	0.000	0.000	0.000
165	A	239	VAL	0	-0.016	0.001	50.891	0.057	0.057	0.000	0.000	0.000	0.000
166	A	240	LEU	0	-0.068	-0.052	52.747	0.114	0.114	0.000	0.000	0.000	0.000
167	A	241	VAL	0	-0.001	0.011	55.034	0.013	0.013	0.000	0.000	0.000	0.000
168	A	242	PHE	0	0.030	0.031	51.217	0.029	0.029	0.000	0.000	0.000	0.000
169	A	243	LEU	0	0.014	0.015	48.773	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	244	ALA	0	0.004	-0.013	46.336	0.048	0.048	0.000	0.000	0.000	0.000
171	A	245	ASP	-1	-0.783	-0.894	43.340	7.132	7.132	0.000	0.000	0.000	0.000
172	A	246	HIS	0	0.003	-0.011	43.626	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	247	LEU	0	-0.018	-0.006	45.766	0.045	0.045	0.000	0.000	0.000	0.000
174	A	248	ALA	0	0.003	0.003	41.204	0.053	0.053	0.000	0.000	0.000	0.000
175	A	249	GLU	-1	-0.917	-0.953	40.756	7.768	7.768	0.000	0.000	0.000	0.000
176	A	250	GLN	0	-0.003	0.004	42.019	0.033	0.033	0.000	0.000	0.000	0.000
177	A	251	LEU	0	-0.006	-0.009	43.011	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	252	THR	0	-0.006	-0.021	37.131	0.158	0.158	0.000	0.000	0.000	0.000
179	A	253	LEU	0	-0.034	0.004	39.192	0.176	0.176	0.000	0.000	0.000	0.000
180	A	254	LEU	0	-0.004	0.009	41.078	0.051	0.051	0.000	0.000	0.000	0.000
181	A	255	ASP	-1	-0.820	-0.894	38.615	7.925	7.925	0.000	0.000	0.000	0.000
182	A	256	ALA	0	0.004	-0.008	36.386	0.181	0.181	0.000	0.000	0.000	0.000
183	A	257	GLU	-1	-0.899	-0.953	36.750	7.649	7.649	0.000	0.000	0.000	0.000
184	A	258	LEU	0	-0.025	-0.003	39.093	0.013	0.013	0.000	0.000	0.000	0.000
185	A	259	PHE	0	-0.021	-0.023	30.282	0.154	0.154	0.000	0.000	0.000	0.000
186	A	260	LEU	0	-0.038	-0.027	32.859	0.287	0.287	0.000	0.000	0.000	0.000
187	A	261	ASN	0	-0.064	-0.033	35.335	0.075	0.075	0.000	0.000	0.000	0.000
188	A	262	LEU	0	-0.062	-0.012	33.612	-0.137	-0.137	0.000	0.000	0.000	0.000
189	A	263	ILE	0	0.053	0.024	34.777	0.260	0.260	0.000	0.000	0.000	0.000
190	A	264	PRO	0	0.025	-0.007	30.695	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	265	SER	0	0.050	0.024	32.925	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	266	GLN	0	0.040	0.018	33.933	-0.211	-0.211	0.000	0.000	0.000	0.000
193	A	267	CYS	0	-0.033	-0.017	33.463	-0.194	-0.194	0.000	0.000	0.000	0.000
194	A	268	LEU	0	-0.013	0.004	31.009	0.084	0.084	0.000	0.000	0.000	0.000
195	A	269	GLY	0	0.033	0.017	34.529	-0.266	-0.266	0.000	0.000	0.000	0.000
196	A	270	GLY	0	0.056	0.034	36.221	-0.215	-0.215	0.000	0.000	0.000	0.000
197	A	271	LEU	0	-0.095	-0.041	36.837	-0.203	-0.203	0.000	0.000	0.000	0.000
198	A	272	TRP	0	-0.050	-0.029	38.508	-0.454	-0.454	0.000	0.000	0.000	0.000
199	A	283	LEU	0	0.040	0.012	43.812	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	284	CYS	0	0.007	0.012	40.973	0.210	0.210	0.000	0.000	0.000	0.000
201	A	285	PRO	0	-0.012	-0.016	42.522	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	286	SER	0	0.035	0.017	39.065	0.018	0.018	0.000	0.000	0.000	0.000
203	A	287	VAL	0	0.055	0.037	37.686	0.077	0.077	0.000	0.000	0.000	0.000
204	A	288	ARG	1	0.958	0.973	40.126	-6.878	-6.878	0.000	0.000	0.000	0.000
205	A	289	ALA	0	-0.012	0.007	42.969	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	290	THR	0	0.058	0.028	37.828	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	291	VAL	0	-0.021	-0.012	40.965	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	292	THR	0	-0.043	-0.035	42.854	-0.165	-0.165	0.000	0.000	0.000	0.000
209	A	293	GLN	0	0.014	0.015	43.343	-0.292	-0.292	0.000	0.000	0.000	0.000
210	A	294	PHE	0	0.007	0.010	40.430	-0.052	-0.052	0.000	0.000	0.000	0.000
211	A	295	ASN	0	0.026	-0.009	43.498	0.024	0.024	0.000	0.000	0.000	0.000
212	A	296	LYS	1	0.943	0.987	46.805	-6.610	-6.610	0.000	0.000	0.000	0.000
213	A	297	VAL	0	0.019	0.025	44.214	-0.150	-0.150	0.000	0.000	0.000	0.000
214	A	298	ALA	0	0.009	0.004	45.673	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	299	GLY	0	0.014	-0.005	47.426	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	300	ALA	0	0.011	0.002	49.897	-0.153	-0.153	0.000	0.000	0.000	0.000
217	A	301	VAL	0	-0.008	0.026	47.278	-0.125	-0.125	0.000	0.000	0.000	0.000
218	A	302	VAL	0	0.008	-0.005	50.660	-0.122	-0.122	0.000	0.000	0.000	0.000
219	A	303	SER	0	-0.042	-0.022	52.918	-0.114	-0.114	0.000	0.000	0.000	0.000
220	A	304	SER	0	0.014	-0.005	53.182	-0.104	-0.104	0.000	0.000	0.000	0.000
221	A	305	VAL	0	0.001	0.008	52.358	-0.112	-0.112	0.000	0.000	0.000	0.000
222	A	306	LEU	0	-0.019	-0.015	55.568	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	307	GLY	0	0.006	0.007	58.222	-0.118	-0.118	0.000	0.000	0.000	0.000
224	A	308	ALA	0	-0.048	-0.022	59.328	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	309	THR	0	0.036	0.008	59.388	0.082	0.082	0.000	0.000	0.000	0.000
226	A	310	SER	0	0.019	0.019	59.287	-0.144	-0.144	0.000	0.000	0.000	0.000
227	A	311	ILE	0	-0.005	0.002	61.145	0.020	0.020	0.000	0.000	0.000	0.000
228	A	312	GLY	0	0.004	0.007	63.935	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	313	GLU	-1	-0.925	-0.959	61.498	5.292	5.292	0.000	0.000	0.000	0.000
230	A	314	GLY	0	-0.035	-0.013	61.853	0.056	0.056	0.000	0.000	0.000	0.000
231	A	315	PRO	0	-0.018	-0.035	62.421	0.023	0.023	0.000	0.000	0.000	0.000
232	A	316	ARG	1	0.841	0.888	63.463	-4.720	-4.720	0.000	0.000	0.000	0.000
233	A	317	GLU	-1	-0.788	-0.860	65.437	4.821	4.821	0.000	0.000	0.000	0.000
234	A	318	VAL	0	0.016	0.008	61.934	0.083	0.083	0.000	0.000	0.000	0.000
235	A	319	THR	0	-0.006	0.007	64.462	-0.094	-0.094	0.000	0.000	0.000	0.000
236	A	320	VAL	0	-0.001	-0.011	63.330	0.096	0.096	0.000	0.000	0.000	0.000
237	A	321	ARG	1	0.877	0.945	62.552	-5.258	-5.258	0.000	0.000	0.000	0.000
238	A	322	PRO	0	-0.024	-0.011	64.634	0.045	0.045	0.000	0.000	0.000	0.000
239	A	323	LEU	0	0.015	-0.004	59.911	0.036	0.036	0.000	0.000	0.000	0.000
240	A	324	ARG	1	0.926	0.965	63.882	-4.885	-4.885	0.000	0.000	0.000	0.000
241	A	325	PRO	0	0.085	0.029	61.026	0.066	0.066	0.000	0.000	0.000	0.000
242	A	326	PRO	0	0.066	0.032	59.630	0.088	0.088	0.000	0.000	0.000	0.000
243	A	327	GLN	0	-0.007	-0.007	59.290	0.018	0.018	0.000	0.000	0.000	0.000
244	A	328	ARG	1	0.912	0.961	57.253	-5.300	-5.300	0.000	0.000	0.000	0.000
245	A	329	ALA	0	0.048	0.030	55.454	0.113	0.113	0.000	0.000	0.000	0.000
246	A	330	ARG	1	0.816	0.903	54.182	-5.616	-5.616	0.000	0.000	0.000	0.000
247	A	331	LEU	0	0.002	0.012	53.838	0.104	0.104	0.000	0.000	0.000	0.000
248	A	332	LEU	0	0.005	0.008	51.584	0.128	0.128	0.000	0.000	0.000	0.000
249	A	333	GLU	-1	-0.762	-0.866	49.853	6.216	6.216	0.000	0.000	0.000	0.000
250	A	334	LYS	1	0.767	0.897	49.004	-6.067	-6.067	0.000	0.000	0.000	0.000
251	A	335	TRP	0	0.066	0.006	47.010	0.209	0.209	0.000	0.000	0.000	0.000
252	A	336	ILE	0	-0.031	-0.006	44.840	0.193	0.193	0.000	0.000	0.000	0.000
253	A	337	ARG	1	0.929	0.975	44.094	-6.883	-6.883	0.000	0.000	0.000	0.000
254	A	338	VAL	0	0.038	0.020	43.796	0.156	0.156	0.000	0.000	0.000	0.000
255	A	339	ALA	0	0.017	0.011	41.788	0.182	0.182	0.000	0.000	0.000	0.000
256	A	340	GLU	-1	-0.825	-0.899	38.952	8.565	8.565	0.000	0.000	0.000	0.000
257	A	341	GLU	-1	-0.908	-0.971	38.985	7.967	7.967	0.000	0.000	0.000	0.000
258	A	342	CYS	0	-0.060	-0.015	38.976	0.124	0.124	0.000	0.000	0.000	0.000
259	A	343	ARG	1	0.825	0.892	34.150	-8.599	-8.599	0.000	0.000	0.000	0.000
260	A	344	LEU	0	-0.062	-0.020	34.223	0.407	0.407	0.000	0.000	0.000	0.000
261	A	345	LEU	0	0.023	0.030	34.377	0.255	0.255	0.000	0.000	0.000	0.000
262	A	346	ARG	1	0.808	0.915	26.009	-11.354	-11.354	0.000	0.000	0.000	0.000
263	A	347	ASN	0	0.016	-0.004	32.869	0.307	0.307	0.000	0.000	0.000	0.000
264	A	348	PHE	0	0.018	-0.027	30.138	-0.233	-0.233	0.000	0.000	0.000	0.000
265	A	349	SER	0	0.013	0.011	35.086	-0.150	-0.150	0.000	0.000	0.000	0.000
266	A	350	SER	0	0.061	-0.016	37.424	-0.277	-0.277	0.000	0.000	0.000	0.000
267	A	351	VAL	0	-0.059	-0.006	36.593	-0.182	-0.182	0.000	0.000	0.000	0.000
268	A	352	TYR	0	-0.019	-0.008	37.732	-0.193	-0.193	0.000	0.000	0.000	0.000
269	A	353	ALA	0	0.030	0.037	39.708	-0.181	-0.181	0.000	0.000	0.000	0.000
270	A	354	VAL	0	0.014	0.000	42.809	-0.203	-0.203	0.000	0.000	0.000	0.000
271	A	355	VAL	0	-0.001	-0.002	40.063	-0.190	-0.190	0.000	0.000	0.000	0.000
272	A	356	SER	0	-0.052	-0.035	42.652	-0.174	-0.174	0.000	0.000	0.000	0.000
273	A	357	ALA	0	0.009	0.011	44.347	-0.162	-0.162	0.000	0.000	0.000	0.000
274	A	358	LEU	0	-0.058	-0.037	46.018	-0.181	-0.181	0.000	0.000	0.000	0.000
275	A	359	GLN	0	-0.030	-0.029	42.092	-0.061	-0.061	0.000	0.000	0.000	0.000
276	A	360	SER	0	0.027	0.036	47.476	-0.092	-0.092	0.000	0.000	0.000	0.000
277	A	361	SER	0	0.029	0.008	49.706	-0.048	-0.048	0.000	0.000	0.000	0.000
278	A	362	PRO	0	-0.010	-0.009	52.883	-0.070	-0.070	0.000	0.000	0.000	0.000
279	A	363	ILE	0	0.025	0.013	51.529	-0.104	-0.104	0.000	0.000	0.000	0.000
280	A	364	HIS	0	0.017	0.024	50.714	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	365	ARG	1	0.848	0.890	52.595	-5.434	-5.434	0.000	0.000	0.000	0.000
282	A	366	LEU	0	-0.035	0.021	55.648	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	367	ARG	1	0.894	0.934	51.892	-5.969	-5.969	0.000	0.000	0.000	0.000
284	A	368	ALA	0	-0.013	0.004	57.631	0.014	0.014	0.000	0.000	0.000	0.000
285	A	369	ALA	0	-0.018	-0.007	57.029	0.007	0.007	0.000	0.000	0.000	0.000
286	A	370	TRP	0	-0.030	-0.041	48.647	0.083	0.083	0.000	0.000	0.000	0.000
287	A	371	GLY	0	-0.051	-0.017	54.539	0.082	0.082	0.000	0.000	0.000	0.000
288	A	372	GLU	-1	-0.928	-0.965	57.100	5.300	5.300	0.000	0.000	0.000	0.000
289	A	373	THR	0	-0.092	-0.031	51.037	0.048	0.048	0.000	0.000	0.000	0.000
290	A	374	THR	0	-0.033	-0.040	51.799	0.068	0.068	0.000	0.000	0.000	0.000
291	A	375	ARG	1	0.971	0.966	47.855	-6.510	-6.510	0.000	0.000	0.000	0.000
292	A	376	ASP	-1	-0.876	-0.928	46.243	7.170	7.170	0.000	0.000	0.000	0.000
293	A	377	SER	0	0.077	0.035	46.056	0.204	0.204	0.000	0.000	0.000	0.000
294	A	378	LEU	0	0.013	0.007	46.485	0.133	0.133	0.000	0.000	0.000	0.000
295	A	379	ARG	1	0.845	0.916	43.528	-7.048	-7.048	0.000	0.000	0.000	0.000
296	A	380	VAL	0	0.017	0.019	41.590	0.189	0.189	0.000	0.000	0.000	0.000
297	A	381	PHE	0	0.054	0.019	41.495	0.191	0.191	0.000	0.000	0.000	0.000
298	A	382	SER	0	-0.016	-0.023	42.402	0.062	0.062	0.000	0.000	0.000	0.000
299	A	383	SER	0	-0.032	-0.016	37.751	0.217	0.217	0.000	0.000	0.000	0.000
300	A	384	LEU	0	0.017	0.004	37.441	0.248	0.248	0.000	0.000	0.000	0.000
301	A	385	CYS	0	-0.077	-0.036	38.479	0.067	0.067	0.000	0.000	0.000	0.000
302	A	386	GLN	0	-0.074	-0.035	36.219	0.177	0.177	0.000	0.000	0.000	0.000
303	A	387	ILE	0	-0.019	0.017	32.849	0.261	0.261	0.000	0.000	0.000	0.000
304	A	388	PHE	0	-0.002	0.000	33.666	0.288	0.288	0.000	0.000	0.000	0.000
305	A	397	SER	0	0.048	0.023	29.714	-0.059	-0.059	0.000	0.000	0.000	0.000
306	A	398	ARG	1	0.749	0.851	24.830	-11.852	-11.852	0.000	0.000	0.000	0.000
307	A	399	GLU	-1	-0.845	-0.935	24.244	11.917	11.917	0.000	0.000	0.000	0.000
308	A	400	LEU	0	-0.008	-0.002	24.396	0.392	0.392	0.000	0.000	0.000	0.000
309	A	401	LEU	0	-0.052	-0.007	26.033	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	402	THR	0	-0.018	-0.008	19.900	0.493	0.493	0.000	0.000	0.000	0.000
311	A	427	GLY	0	0.041	0.027	29.868	-0.046	-0.046	0.000	0.000	0.000	0.000
312	A	428	VAL	0	-0.086	-0.063	27.907	0.161	0.161	0.000	0.000	0.000	0.000
313	A	429	VAL	0	0.049	0.023	31.121	-0.063	-0.063	0.000	0.000	0.000	0.000
314	A	430	PRO	0	-0.014	0.008	30.308	-0.085	-0.085	0.000	0.000	0.000	0.000
315	A	431	TYR	0	0.044	0.018	32.393	-0.306	-0.306	0.000	0.000	0.000	0.000
316	A	432	LEU	0	0.040	0.009	33.541	0.213	0.213	0.000	0.000	0.000	0.000
317	A	433	GLY	0	0.036	0.014	34.721	0.100	0.100	0.000	0.000	0.000	0.000
318	A	434	THR	0	0.003	-0.006	31.010	-0.178	-0.178	0.000	0.000	0.000	0.000
319	A	435	PHE	0	0.026	0.012	27.003	0.138	0.138	0.000	0.000	0.000	0.000
320	A	436	LEU	0	-0.010	-0.001	31.984	0.037	0.037	0.000	0.000	0.000	0.000
321	A	437	LYS	1	0.902	0.940	34.567	-9.141	-9.141	0.000	0.000	0.000	0.000
322	A	438	ASP	-1	-0.863	-0.935	29.175	10.610	10.610	0.000	0.000	0.000	0.000
323	A	439	LEU	0	-0.003	-0.012	29.891	0.119	0.119	0.000	0.000	0.000	0.000
324	A	440	VAL	0	0.025	0.020	32.587	-0.117	-0.117	0.000	0.000	0.000	0.000
325	A	441	MET	0	-0.049	-0.006	32.349	-0.153	-0.153	0.000	0.000	0.000	0.000
326	A	442	LEU	0	-0.014	-0.004	28.040	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	443	ASP	-1	-0.859	-0.934	31.637	8.642	8.642	0.000	0.000	0.000	0.000
328	A	444	ALA	0	-0.009	0.004	34.518	-0.146	-0.146	0.000	0.000	0.000	0.000
329	A	445	ALA	0	-0.055	-0.019	31.976	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	446	SER	0	-0.057	-0.021	30.383	0.222	0.222	0.000	0.000	0.000	0.000
331	A	447	LYS	1	0.867	0.936	32.639	-8.594	-8.594	0.000	0.000	0.000	0.000
332	A	448	ASP	-1	-0.777	-0.869	33.468	8.915	8.915	0.000	0.000	0.000	0.000
333	A	449	GLU	-1	-0.924	-0.957	34.598	8.077	8.077	0.000	0.000	0.000	0.000
334	A	450	LEU	0	-0.054	-0.038	31.150	0.013	0.013	0.000	0.000	0.000	0.000
335	A	451	GLU	-1	-0.805	-0.911	35.739	8.063	8.063	0.000	0.000	0.000	0.000
336	A	452	ASN	0	-0.049	-0.028	34.438	-0.161	-0.161	0.000	0.000	0.000	0.000
337	A	453	GLY	0	0.048	0.034	38.391	-0.109	-0.109	0.000	0.000	0.000	0.000
338	A	454	TYR	0	-0.064	-0.016	32.158	-0.031	-0.031	0.000	0.000	0.000	0.000
339	A	455	ILE	0	0.059	0.028	32.300	0.037	0.037	0.000	0.000	0.000	0.000
340	A	456	ASN	0	-0.046	-0.044	29.692	0.580	0.580	0.000	0.000	0.000	0.000
341	A	457	PHE	0	0.013	-0.008	25.150	0.122	0.122	0.000	0.000	0.000	0.000
342	A	458	ASP	-1	-0.839	-0.921	24.192	12.672	12.672	0.000	0.000	0.000	0.000
343	A	459	LYS	1	0.764	0.881	25.921	-8.597	-8.597	0.000	0.000	0.000	0.000
344	A	460	ARG	1	0.865	0.910	28.197	-9.282	-9.282	0.000	0.000	0.000	0.000
345	A	461	ARG	1	0.765	0.851	21.235	-12.853	-12.853	0.000	0.000	0.000	0.000
346	A	462	LYS	1	0.883	0.935	23.730	-11.475	-11.475	0.000	0.000	0.000	0.000
347	A	463	GLU	-1	-0.789	-0.887	24.967	9.894	9.894	0.000	0.000	0.000	0.000
348	A	464	PHE	0	0.024	0.002	21.509	0.076	0.076	0.000	0.000	0.000	0.000
349	A	465	ALA	0	-0.008	0.003	21.762	0.218	0.218	0.000	0.000	0.000	0.000
350	A	466	ILE	0	0.047	0.030	23.022	0.257	0.257	0.000	0.000	0.000	0.000
351	A	467	LEU	0	0.001	-0.002	25.950	-0.079	-0.079	0.000	0.000	0.000	0.000
352	A	468	SER	0	-0.063	-0.037	22.211	0.139	0.139	0.000	0.000	0.000	0.000
353	A	469	GLU	-1	-0.812	-0.881	22.558	13.396	13.396	0.000	0.000	0.000	0.000
354	A	470	LEU	0	0.017	0.008	24.299	-0.106	-0.106	0.000	0.000	0.000	0.000
355	A	471	LEU	0	0.022	0.013	25.572	-0.145	-0.145	0.000	0.000	0.000	0.000
356	A	472	ARG	1	0.823	0.903	20.900	-14.036	-14.036	0.000	0.000	0.000	0.000
357	A	473	LEU	0	0.026	0.005	24.457	0.022	0.022	0.000	0.000	0.000	0.000
358	A	474	GLN	0	-0.013	-0.005	27.133	-0.020	-0.020	0.000	0.000	0.000	0.000
359	A	475	LYS	1	0.791	0.878	22.571	-13.637	-13.637	0.000	0.000	0.000	0.000
360	A	476	GLU	-1	-0.852	-0.901	24.360	12.794	12.794	0.000	0.000	0.000	0.000
361	A	477	CYS	0	-0.058	-0.007	27.557	-0.333	-0.333	0.000	0.000	0.000	0.000
362	A	478	ARG	1	0.947	0.968	29.523	-10.541	-10.541	0.000	0.000	0.000	0.000
363	A	479	GLY	0	-0.028	0.005	30.480	-0.154	-0.154	0.000	0.000	0.000	0.000
364	A	480	TYR	0	-0.052	-0.048	31.328	-0.068	-0.068	0.000	0.000	0.000	0.000
365	A	481	ASP	-1	-0.936	-0.959	34.652	8.277	8.277	0.000	0.000	0.000	0.000
366	A	482	LEU	0	-0.032	-0.006	37.500	-0.115	-0.115	0.000	0.000	0.000	0.000
367	A	483	ARG	1	0.972	0.978	40.614	-7.505	-7.505	0.000	0.000	0.000	0.000
368	A	484	PRO	0	0.035	0.017	44.288	-0.029	-0.029	0.000	0.000	0.000	0.000
369	A	485	ASN	0	-0.012	-0.006	46.857	-0.210	-0.210	0.000	0.000	0.000	0.000
370	A	486	SER	0	0.021	-0.020	49.539	0.027	0.027	0.000	0.000	0.000	0.000
371	A	487	ASP	-1	-0.853	-0.918	52.621	5.747	5.747	0.000	0.000	0.000	0.000
372	A	488	ILE	0	-0.025	-0.005	48.750	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	489	GLN	0	0.001	-0.016	46.365	-0.078	-0.078	0.000	0.000	0.000	0.000
374	A	490	GLN	0	-0.013	0.002	51.091	-0.059	-0.059	0.000	0.000	0.000	0.000
375	A	491	TRP	0	-0.037	-0.027	50.496	0.019	0.019	0.000	0.000	0.000	0.000
376	A	492	LEU	0	-0.027	-0.025	47.994	-0.029	-0.029	0.000	0.000	0.000	0.000
377	A	493	GLN	0	-0.058	-0.028	51.164	-0.096	-0.096	0.000	0.000	0.000	0.000
378	A	494	GLY	0	0.030	0.031	53.932	-0.062	-0.062	0.000	0.000	0.000	0.000
379	A	495	LEU	0	-0.033	-0.010	52.302	-0.094	-0.094	0.000	0.000	0.000	0.000
380	A	496	GLN	0	-0.026	-0.014	55.574	0.018	0.018	0.000	0.000	0.000	0.000
381	A	497	PRO	0	-0.022	-0.013	52.764	-0.064	-0.064	0.000	0.000	0.000	0.000
382	A	498	LEU	0	-0.019	-0.014	55.263	-0.070	-0.070	0.000	0.000	0.000	0.000
383	A	499	THR	0	0.049	0.022	54.992	0.107	0.107	0.000	0.000	0.000	0.000
384	A	500	GLU	-1	-0.863	-0.945	52.081	6.025	6.025	0.000	0.000	0.000	0.000
385	A	501	ALA	0	-0.042	-0.022	55.402	-0.047	-0.047	0.000	0.000	0.000	0.000
386	A	502	GLN	0	0.016	0.014	59.084	0.019	0.019	0.000	0.000	0.000	0.000
387	A	503	SER	0	-0.004	-0.004	55.908	-0.045	-0.045	0.000	0.000	0.000	0.000
388	A	504	HIS	0	0.012	0.004	57.758	0.044	0.044	0.000	0.000	0.000	0.000
389	A	505	ARG	1	0.857	0.923	58.978	-4.927	-4.927	0.000	0.000	0.000	0.000
390	A	506	VAL	0	0.057	0.023	60.651	-0.062	-0.062	0.000	0.000	0.000	0.000
391	A	507	SER	0	-0.007	0.004	58.429	-0.038	-0.038	0.000	0.000	0.000	0.000
392	A	508	CYS	0	-0.092	-0.045	60.487	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	509	GLU	-1	-0.851	-0.898	63.271	4.767	4.767	0.000	0.000	0.000	0.000
394	A	510	VAL	0	-0.063	-0.036	61.074	-0.056	-0.056	0.000	0.000	0.000	0.000
395	A	511	GLU	-1	-0.832	-0.920	60.029	5.424	5.424	0.000	0.000	0.000	0.000
396	A	512	PRO	0	0.004	0.030	62.936	0.082	0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLU)