FMO DATABASE

FMODB ID: 4J18N

Calculation Name: 1GSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GSO

Chain ID: A

ChEMBL ID:

UniProt ID: P15640

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	428
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7157568.887699
FMO2-HF: Nuclear repulsion	6994972.735832
FMO2-HF: Total energy	-162596.151867
FMO2-MP2: Total energy	-163064.767113

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:-2:GLU)

Summations of interaction energy for fragment #1(A:-2: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.
207.493	211.103	0.389	-1.538	-2.461	0

Interaction energy analysis for fragmet #1(A:-2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.957 / q_NPA : -0.992

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	1	MET	0	0.014	0.010	3.193	6.322	9.050	0.358	-1.115	-1.971	0.003
4	A	2	LYS	1	0.939	0.982	5.287	-43.939	-43.939	0.000	0.000	0.000	0.000
5	A	3	VAL	0	-0.004	-0.007	7.673	-1.134	-1.134	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.017	0.009	11.282	-0.662	-0.662	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.004	-0.005	14.361	-0.612	-0.612	0.000	0.000	0.000	0.000
8	A	6	ILE	0	0.001	-0.001	17.848	-0.408	-0.408	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.010	-0.051	20.817	-0.440	-0.440	0.000	0.000	0.000	0.000
10	A	8	ASN	0	-0.050	-0.023	23.299	0.324	0.324	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.062	0.042	25.768	-0.395	-0.395	0.000	0.000	0.000	0.000
12	A	10	GLY	0	0.049	0.018	26.227	0.345	0.345	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.831	0.932	25.445	-10.825	-10.825	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.753	-0.881	22.378	12.302	12.302	0.000	0.000	0.000	0.000
15	A	13	HIS	0	0.019	0.030	21.561	0.250	0.250	0.000	0.000	0.000	0.000
16	A	14	ALA	0	-0.014	-0.013	21.759	0.474	0.474	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.030	-0.027	20.409	0.389	0.389	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.024	0.012	17.465	0.759	0.759	0.000	0.000	0.000	0.000
19	A	17	TRP	0	-0.038	-0.019	16.799	0.793	0.793	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.864	0.934	17.982	-13.996	-13.996	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.035	-0.030	14.540	0.494	0.494	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.021	0.002	13.023	1.273	1.273	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.036	-0.011	13.491	0.398	0.398	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.045	-0.014	12.297	0.522	0.522	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.006	-0.008	10.479	1.013	1.013	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.029	-0.018	7.680	2.144	2.144	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.048	-0.015	6.967	4.443	4.443	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.858	-0.923	3.390	45.694	46.576	0.031	-0.423	-0.490	-0.003
29	A	27	THR	0	-0.081	-0.042	7.182	-2.022	-2.022	0.000	0.000	0.000	0.000
30	A	28	VAL	0	-0.010	0.007	9.677	1.172	1.172	0.000	0.000	0.000	0.000
31	A	29	PHE	0	0.030	0.011	9.935	-1.295	-1.295	0.000	0.000	0.000	0.000
32	A	30	VAL	0	-0.005	-0.005	14.705	-0.300	-0.300	0.000	0.000	0.000	0.000
33	A	31	ALA	0	0.006	0.043	18.367	-0.345	-0.345	0.000	0.000	0.000	0.000
34	A	32	PRO	0	-0.062	-0.052	20.531	-0.349	-0.349	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.039	0.011	22.347	0.125	0.125	0.000	0.000	0.000	0.000
36	A	34	ASN	0	-0.040	-0.031	23.143	-0.231	-0.231	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.009	0.008	24.367	0.424	0.424	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.004	0.007	25.073	0.140	0.140	0.000	0.000	0.000	0.000
39	A	37	THR	0	0.000	-0.037	20.255	0.082	0.082	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.030	-0.009	20.042	0.604	0.604	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.027	-0.016	21.067	0.160	0.160	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.831	-0.884	18.597	13.626	13.626	0.000	0.000	0.000	0.000
43	A	41	PRO	0	0.008	-0.001	16.765	0.568	0.568	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.003	-0.003	12.798	0.565	0.565	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.059	-0.023	13.284	1.209	1.209	0.000	0.000	0.000	0.000
46	A	44	GLN	0	0.032	0.025	14.086	-1.208	-1.208	0.000	0.000	0.000	0.000
47	A	45	ASN	0	0.009	0.018	16.574	0.723	0.723	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.016	0.015	16.263	0.132	0.132	0.000	0.000	0.000	0.000
49	A	47	ALA	0	-0.018	-0.020	19.446	-0.467	-0.467	0.000	0.000	0.000	0.000
50	A	48	ILE	0	0.025	0.016	19.353	-0.301	-0.301	0.000	0.000	0.000	0.000
51	A	49	GLY	0	0.014	0.008	23.257	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.061	0.009	24.439	0.206	0.206	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.035	-0.018	25.615	0.112	0.112	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.906	-0.955	25.040	11.602	11.602	0.000	0.000	0.000	0.000
55	A	53	ILE	0	0.032	-0.005	23.533	0.490	0.490	0.000	0.000	0.000	0.000
56	A	54	PRO	0	-0.020	-0.014	22.569	0.568	0.568	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.063	0.044	21.940	0.566	0.566	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.020	-0.010	19.506	0.786	0.786	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.020	-0.008	17.823	0.953	0.953	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.909	-0.955	17.100	17.097	17.097	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.023	0.009	13.833	0.975	0.975	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.009	-0.007	13.350	1.558	1.558	0.000	0.000	0.000	0.000
63	A	61	GLN	0	-0.038	-0.020	12.183	1.620	1.620	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.060	-0.028	12.274	2.136	2.136	0.000	0.000	0.000	0.000
65	A	63	GLU	-1	-0.968	-0.988	10.294	26.100	26.100	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.839	0.927	7.223	-28.829	-28.829	0.000	0.000	0.000	0.000
67	A	65	ILE	0	-0.014	0.012	7.335	3.560	3.560	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.821	-0.902	5.806	45.770	45.770	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.049	-0.037	8.929	-2.477	-2.477	0.000	0.000	0.000	0.000
70	A	68	THR	0	0.014	0.019	12.343	-0.167	-0.167	0.000	0.000	0.000	0.000
71	A	69	ILE	0	0.003	-0.011	15.392	-0.742	-0.742	0.000	0.000	0.000	0.000
72	A	70	VAL	0	-0.007	-0.015	18.324	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.001	0.020	21.652	-0.285	-0.285	0.000	0.000	0.000	0.000
74	A	72	PRO	0	-0.052	-0.038	24.155	-0.494	-0.494	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.856	-0.946	27.121	9.526	9.526	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.014	-0.001	29.421	0.050	0.050	0.000	0.000	0.000	0.000
77	A	75	PRO	0	0.006	-0.003	24.661	-0.117	-0.117	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.005	0.010	24.537	0.201	0.201	0.000	0.000	0.000	0.000
79	A	77	VAL	0	0.022	0.008	27.399	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.842	0.935	28.421	-10.599	-10.599	0.000	0.000	0.000	0.000
81	A	79	GLY	0	0.019	0.017	27.561	0.003	0.003	0.000	0.000	0.000	0.000
82	A	80	VAL	0	0.005	-0.003	21.368	0.272	0.272	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.001	0.007	21.974	0.654	0.654	0.000	0.000	0.000	0.000
84	A	82	ASP	-1	-0.849	-0.928	22.480	11.946	11.946	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.028	-0.020	22.101	0.097	0.097	0.000	0.000	0.000	0.000
86	A	84	PHE	0	0.022	-0.004	16.271	0.282	0.282	0.000	0.000	0.000	0.000
87	A	85	ARG	1	0.879	0.948	18.760	-13.651	-13.651	0.000	0.000	0.000	0.000
88	A	86	ALA	0	-0.035	-0.002	20.510	0.189	0.189	0.000	0.000	0.000	0.000
89	A	87	ALA	0	-0.052	-0.018	18.333	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	88	GLY	0	-0.022	-0.005	17.118	0.963	0.963	0.000	0.000	0.000	0.000
91	A	89	LEU	0	-0.011	0.001	13.012	1.511	1.511	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.947	0.975	11.260	-26.260	-26.260	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.002	0.000	14.941	0.424	0.424	0.000	0.000	0.000	0.000
94	A	92	PHE	0	0.019	0.008	17.588	-0.694	-0.694	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.013	-0.004	19.902	-0.163	-0.163	0.000	0.000	0.000	0.000
96	A	94	PRO	0	-0.017	0.005	23.441	0.227	0.227	0.000	0.000	0.000	0.000
97	A	95	THR	0	0.047	0.015	26.114	0.088	0.088	0.000	0.000	0.000	0.000
98	A	96	ALA	0	0.082	0.018	27.532	-0.278	-0.278	0.000	0.000	0.000	0.000
99	A	97	GLY	0	-0.025	-0.002	30.281	-0.320	-0.320	0.000	0.000	0.000	0.000
100	A	98	ALA	0	0.010	0.005	29.796	-0.332	-0.332	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.015	-0.014	29.735	-0.208	-0.208	0.000	0.000	0.000	0.000
102	A	100	GLN	0	-0.042	-0.025	31.661	-0.420	-0.420	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.015	-0.009	34.115	-0.259	-0.259	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.775	-0.839	32.676	9.448	9.448	0.000	0.000	0.000	0.000
105	A	103	GLY	0	0.045	0.022	34.877	-0.229	-0.229	0.000	0.000	0.000	0.000
106	A	104	SER	0	-0.072	-0.033	36.240	-0.210	-0.210	0.000	0.000	0.000	0.000
107	A	105	LYS	1	1.004	0.993	39.585	-7.875	-7.875	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.016	0.005	42.575	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.038	0.023	37.808	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	108	THR	0	0.040	-0.005	39.074	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.942	0.989	41.550	-6.511	-6.511	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.893	-0.951	45.044	6.721	6.721	0.000	0.000	0.000	0.000
113	A	111	PHE	0	-0.065	-0.031	38.290	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.029	0.004	41.276	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.011	0.018	44.113	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.757	0.826	41.833	-7.525	-7.525	0.000	0.000	0.000	0.000
117	A	115	HIS	1	0.800	0.892	41.452	-7.659	-7.659	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.878	0.957	44.939	-6.356	-6.356	0.000	0.000	0.000	0.000
119	A	117	ILE	0	0.016	0.030	40.649	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.041	-0.019	44.383	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	119	THR	0	0.015	0.002	44.994	0.142	0.142	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.011	0.009	46.647	-0.156	-0.156	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.946	-0.963	48.951	5.944	5.944	0.000	0.000	0.000	0.000
124	A	122	TYR	0	0.019	-0.003	45.760	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	123	GLN	0	-0.057	-0.025	51.814	0.108	0.108	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.018	0.008	48.389	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	125	PHE	0	-0.013	-0.015	52.813	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.006	0.000	55.630	0.036	0.036	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.867	-0.951	57.100	5.115	5.115	0.000	0.000	0.000	0.000
130	A	128	VAL	0	0.031	0.013	60.843	0.045	0.045	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.941	-0.966	63.412	4.687	4.687	0.000	0.000	0.000	0.000
132	A	130	PRO	0	-0.033	-0.022	60.739	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	131	ALA	0	0.034	0.018	60.293	0.056	0.056	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.045	0.011	61.268	0.034	0.034	0.000	0.000	0.000	0.000
135	A	133	ALA	0	-0.037	-0.013	63.666	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	134	TYR	0	0.034	0.016	54.924	0.002	0.002	0.000	0.000	0.000	0.000
137	A	135	LEU	0	0.035	0.003	60.512	0.026	0.026	0.000	0.000	0.000	0.000
138	A	136	ARG	1	0.890	0.948	62.555	-4.691	-4.691	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-1.012	-0.978	60.888	5.231	5.231	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.823	0.917	56.817	-5.611	-5.611	0.000	0.000	0.000	0.000
141	A	139	GLY	0	-0.018	-0.005	61.268	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	140	ALA	0	-0.044	-0.004	61.586	0.081	0.081	0.000	0.000	0.000	0.000
143	A	141	PRO	0	-0.020	-0.045	59.752	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	142	ILE	0	-0.036	0.004	56.881	0.045	0.045	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.005	0.000	53.474	-0.064	-0.064	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.015	0.010	55.815	0.030	0.030	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.944	0.979	46.542	-6.753	-6.753	0.000	0.000	0.000	0.000
148	A	146	ALA	0	0.037	0.016	53.552	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	147	ASP	-1	-0.892	-0.968	47.861	6.809	6.809	0.000	0.000	0.000	0.000
150	A	148	GLY	0	0.000	0.031	50.246	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	149	LEU	0	-0.009	-0.022	49.491	0.141	0.141	0.000	0.000	0.000	0.000
152	A	150	ALA	0	-0.028	-0.011	44.627	0.019	0.019	0.000	0.000	0.000	0.000
153	A	151	ALA	0	-0.018	-0.004	45.063	0.143	0.143	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.073	0.020	47.270	-0.079	-0.079	0.000	0.000	0.000	0.000
155	A	153	LYS	1	0.935	0.971	49.578	-6.405	-6.405	0.000	0.000	0.000	0.000
156	A	154	GLY	0	-0.004	0.010	51.740	0.009	0.009	0.000	0.000	0.000	0.000
157	A	155	VAL	0	0.006	-0.009	51.382	0.036	0.036	0.000	0.000	0.000	0.000
158	A	156	ILE	0	0.003	0.003	54.715	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	157	VAL	0	0.002	0.009	55.925	0.037	0.037	0.000	0.000	0.000	0.000
160	A	158	ALA	0	0.019	0.024	58.418	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	159	MET	0	0.012	-0.006	61.603	0.065	0.065	0.000	0.000	0.000	0.000
162	A	160	THR	0	-0.015	-0.012	63.793	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	161	LEU	0	0.060	0.004	65.322	0.047	0.047	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.917	-0.949	66.779	4.472	4.472	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.890	-0.942	63.969	5.043	5.043	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.007	-0.005	62.370	0.059	0.059	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.946	-1.001	63.265	4.799	4.799	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.063	-0.013	65.631	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.075	0.037	60.930	0.021	0.021	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.041	-0.020	59.979	0.062	0.062	0.000	0.000	0.000	0.000
171	A	169	HIS	1	0.905	0.947	61.598	-4.794	-4.794	0.000	0.000	0.000	0.000
172	A	170	ASP	-1	-0.938	-0.957	63.011	4.863	4.863	0.000	0.000	0.000	0.000
173	A	171	MET	0	-0.079	-0.055	57.601	0.056	0.056	0.000	0.000	0.000	0.000
174	A	172	LEU	0	-0.017	-0.002	57.767	0.063	0.063	0.000	0.000	0.000	0.000
175	A	173	ALA	0	-0.046	0.006	60.914	-0.060	-0.060	0.000	0.000	0.000	0.000
176	A	174	GLY	0	0.019	-0.001	62.755	0.024	0.024	0.000	0.000	0.000	0.000
177	A	175	ASN	0	-0.098	-0.057	62.988	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.153	0.085	59.404	0.062	0.062	0.000	0.000	0.000	0.000
179	A	177	PHE	0	-0.095	-0.050	58.809	0.081	0.081	0.000	0.000	0.000	0.000
180	A	178	GLY	0	-0.029	-0.016	57.028	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	179	ASP	-1	-0.854	-0.930	54.969	5.865	5.865	0.000	0.000	0.000	0.000
182	A	180	ALA	0	-0.021	-0.016	50.792	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	181	GLY	0	-0.080	-0.032	51.869	0.093	0.093	0.000	0.000	0.000	0.000
184	A	182	HIS	0	0.027	0.032	52.817	0.032	0.032	0.000	0.000	0.000	0.000
185	A	183	ARG	1	0.815	0.892	48.434	-6.424	-6.424	0.000	0.000	0.000	0.000
186	A	184	ILE	0	0.003	0.011	53.863	0.029	0.029	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.020	-0.010	50.075	0.036	0.036	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.038	-0.003	53.151	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.916	-0.972	49.555	6.516	6.516	0.000	0.000	0.000	0.000
190	A	188	GLU	-1	-0.846	-0.934	52.281	5.989	5.989	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.009	-0.008	53.157	0.101	0.101	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.013	-0.008	49.186	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.935	-0.961	52.504	5.805	5.805	0.000	0.000	0.000	0.000
194	A	192	GLY	0	-0.045	-0.039	50.197	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.921	-0.971	46.313	6.753	6.753	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.924	-0.954	43.296	7.218	7.218	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.049	-0.029	40.171	0.026	0.026	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.018	0.011	35.515	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	197	PHE	0	0.001	-0.011	34.397	0.060	0.060	0.000	0.000	0.000	0.000
200	A	198	ILE	0	-0.004	0.003	28.888	0.041	0.041	0.000	0.000	0.000	0.000
201	A	199	VAL	0	-0.010	0.003	29.155	0.003	0.003	0.000	0.000	0.000	0.000
202	A	200	MET	0	-0.020	-0.007	20.669	0.128	0.128	0.000	0.000	0.000	0.000
203	A	201	VAL	0	-0.010	-0.002	25.870	-0.291	-0.291	0.000	0.000	0.000	0.000
204	A	202	ASP	-1	-0.732	-0.863	23.026	12.752	12.752	0.000	0.000	0.000	0.000
205	A	203	GLY	0	-0.017	-0.012	24.721	0.189	0.189	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.969	-0.987	27.510	9.223	9.223	0.000	0.000	0.000	0.000
207	A	205	HIS	1	0.811	0.897	25.138	-12.087	-12.087	0.000	0.000	0.000	0.000
208	A	206	VAL	0	0.014	0.000	27.630	0.190	0.190	0.000	0.000	0.000	0.000
209	A	207	LEU	0	0.017	0.024	23.753	-0.203	-0.203	0.000	0.000	0.000	0.000
210	A	208	PRO	0	-0.005	-0.023	27.554	0.099	0.099	0.000	0.000	0.000	0.000
211	A	209	MET	0	-0.034	0.002	23.659	0.332	0.332	0.000	0.000	0.000	0.000
212	A	210	ALA	0	0.023	0.009	28.731	-0.139	-0.139	0.000	0.000	0.000	0.000
213	A	211	THR	0	0.034	0.027	31.586	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	212	SER	0	-0.006	-0.020	34.691	0.161	0.161	0.000	0.000	0.000	0.000
215	A	213	GLN	0	0.061	0.029	36.726	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	214	ASP	-1	-0.864	-0.939	38.275	8.124	8.124	0.000	0.000	0.000	0.000
217	A	215	HIS	0	0.000	0.001	40.235	-0.160	-0.160	0.000	0.000	0.000	0.000
218	A	216	LYS	1	0.988	0.994	38.913	-7.914	-7.914	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.807	0.934	43.328	-6.332	-6.332	0.000	0.000	0.000	0.000
220	A	218	VAL	0	0.055	0.019	44.719	0.074	0.074	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.005	0.018	46.200	0.031	0.031	0.000	0.000	0.000	0.000
222	A	220	ASP	-1	-0.825	-0.938	47.999	6.585	6.585	0.000	0.000	0.000	0.000
223	A	221	LYS	1	0.866	0.923	49.496	-6.090	-6.090	0.000	0.000	0.000	0.000
224	A	222	ASP	-1	-0.834	-0.910	47.100	6.644	6.644	0.000	0.000	0.000	0.000
225	A	223	THR	0	-0.003	-0.001	49.512	-0.098	-0.098	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.029	0.015	49.973	0.120	0.120	0.000	0.000	0.000	0.000
227	A	225	PRO	0	0.013	0.006	48.458	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	226	ASN	0	0.037	0.001	45.353	0.156	0.156	0.000	0.000	0.000	0.000
229	A	227	THR	0	0.000	-0.004	41.674	0.072	0.072	0.000	0.000	0.000	0.000
230	A	228	GLY	0	0.009	0.003	38.531	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.010	-0.007	38.132	0.180	0.180	0.000	0.000	0.000	0.000
232	A	230	MET	0	0.003	-0.010	38.335	0.198	0.198	0.000	0.000	0.000	0.000
233	A	231	GLY	0	0.043	0.007	37.744	0.013	0.013	0.000	0.000	0.000	0.000
234	A	232	ALA	0	-0.013	0.000	35.421	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	233	TYR	0	-0.004	-0.003	36.175	0.064	0.064	0.000	0.000	0.000	0.000
236	A	234	SER	0	-0.017	0.018	33.421	0.036	0.036	0.000	0.000	0.000	0.000
237	A	235	PRO	0	0.033	0.007	35.495	0.062	0.062	0.000	0.000	0.000	0.000
238	A	236	ALA	0	0.001	-0.009	36.588	-0.164	-0.164	0.000	0.000	0.000	0.000
239	A	237	PRO	0	-0.039	-0.021	39.562	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	238	VAL	0	0.015	0.022	42.597	-0.050	-0.050	0.000	0.000	0.000	0.000
241	A	239	VAL	0	-0.062	-0.029	38.627	-0.064	-0.064	0.000	0.000	0.000	0.000
242	A	240	THR	0	0.026	0.014	40.528	0.152	0.152	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.840	-0.934	40.153	7.838	7.838	0.000	0.000	0.000	0.000
244	A	242	ASP	-1	-0.929	-0.961	41.603	6.881	6.881	0.000	0.000	0.000	0.000
245	A	243	VAL	0	-0.053	-0.022	41.993	0.019	0.019	0.000	0.000	0.000	0.000
246	A	244	HIS	0	0.016	0.016	34.373	-0.064	-0.064	0.000	0.000	0.000	0.000
247	A	245	GLN	0	0.023	0.018	39.101	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.899	0.939	40.673	-6.670	-6.670	0.000	0.000	0.000	0.000
249	A	247	THR	0	-0.009	-0.002	37.912	-0.056	-0.056	0.000	0.000	0.000	0.000
250	A	248	MET	0	-0.018	-0.009	32.926	0.142	0.142	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.951	-0.976	37.906	7.437	7.437	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.868	0.920	40.821	-6.812	-6.812	0.000	0.000	0.000	0.000
253	A	251	ILE	0	0.017	0.007	38.529	-0.058	-0.058	0.000	0.000	0.000	0.000
254	A	252	ILE	0	0.004	0.011	33.592	0.085	0.085	0.000	0.000	0.000	0.000
255	A	253	TRP	0	0.026	0.007	31.465	0.155	0.155	0.000	0.000	0.000	0.000
256	A	254	PRO	0	-0.029	-0.011	36.676	0.102	0.102	0.000	0.000	0.000	0.000
257	A	255	THR	0	0.008	-0.001	35.340	-0.066	-0.066	0.000	0.000	0.000	0.000
258	A	256	VAL	0	0.010	0.009	31.443	0.048	0.048	0.000	0.000	0.000	0.000
259	A	257	LYS	1	0.941	0.963	34.031	-8.764	-8.764	0.000	0.000	0.000	0.000
260	A	258	GLY	0	-0.014	-0.001	36.068	-0.073	-0.073	0.000	0.000	0.000	0.000
261	A	259	MET	0	-0.020	-0.007	34.042	-0.182	-0.182	0.000	0.000	0.000	0.000
262	A	260	ALA	0	0.004	0.008	32.779	0.040	0.040	0.000	0.000	0.000	0.000
263	A	261	ALA	0	-0.047	-0.023	34.158	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	262	GLU	-1	-0.802	-0.850	37.399	7.631	7.631	0.000	0.000	0.000	0.000
265	A	263	GLY	0	-0.018	0.004	34.903	-0.054	-0.054	0.000	0.000	0.000	0.000
266	A	264	ASN	0	-0.044	-0.016	32.948	0.341	0.341	0.000	0.000	0.000	0.000
267	A	265	THR	0	0.027	0.002	28.330	-0.116	-0.116	0.000	0.000	0.000	0.000
268	A	266	TYR	0	-0.014	-0.029	28.672	0.135	0.135	0.000	0.000	0.000	0.000
269	A	267	THR	0	0.015	0.003	23.912	0.144	0.144	0.000	0.000	0.000	0.000
270	A	268	GLY	0	0.019	0.005	23.808	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	269	PHE	0	0.014	-0.002	22.162	-0.224	-0.224	0.000	0.000	0.000	0.000
272	A	270	LEU	0	-0.008	0.029	26.844	-0.168	-0.168	0.000	0.000	0.000	0.000
273	A	271	TYR	0	-0.007	-0.006	30.563	0.006	0.006	0.000	0.000	0.000	0.000
274	A	272	ALA	0	0.010	-0.012	32.919	-0.148	-0.148	0.000	0.000	0.000	0.000
275	A	273	GLY	0	0.047	0.036	36.540	0.007	0.007	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.032	-0.034	39.107	-0.148	-0.148	0.000	0.000	0.000	0.000
277	A	275	MET	0	0.051	0.036	41.987	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	276	ILE	0	-0.049	-0.029	42.690	-0.038	-0.038	0.000	0.000	0.000	0.000
279	A	277	ASP	-1	-0.759	-0.873	46.693	6.188	6.188	0.000	0.000	0.000	0.000
280	A	278	LYS	1	0.974	0.964	49.966	-5.735	-5.735	0.000	0.000	0.000	0.000
281	A	279	GLN	0	-0.056	-0.018	52.250	-0.088	-0.088	0.000	0.000	0.000	0.000
282	A	280	GLY	0	0.015	0.018	47.879	0.038	0.038	0.000	0.000	0.000	0.000
283	A	281	ASN	0	-0.074	-0.044	46.897	0.214	0.214	0.000	0.000	0.000	0.000
284	A	282	PRO	0	0.005	0.009	42.996	-0.074	-0.074	0.000	0.000	0.000	0.000
285	A	283	LYS	1	0.918	0.965	45.037	-6.400	-6.400	0.000	0.000	0.000	0.000
286	A	284	VAL	0	0.006	-0.004	40.098	0.072	0.072	0.000	0.000	0.000	0.000
287	A	285	ILE	0	-0.014	0.009	42.370	-0.154	-0.154	0.000	0.000	0.000	0.000
288	A	286	GLU	-1	-0.970	-0.992	38.682	8.103	8.103	0.000	0.000	0.000	0.000
289	A	287	PHE	0	-0.014	-0.013	35.693	0.076	0.076	0.000	0.000	0.000	0.000
290	A	288	ASN	0	0.009	0.017	32.358	-0.143	-0.143	0.000	0.000	0.000	0.000
291	A	289	CYS	0	-0.104	-0.051	30.048	0.189	0.189	0.000	0.000	0.000	0.000
292	A	290	ARG	1	0.859	0.902	27.186	-9.451	-9.451	0.000	0.000	0.000	0.000
293	A	291	PHE	0	0.044	0.021	25.024	-0.400	-0.400	0.000	0.000	0.000	0.000
294	A	292	GLY	0	0.038	0.023	28.416	-0.100	-0.100	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.947	-0.968	30.100	10.413	10.413	0.000	0.000	0.000	0.000
296	A	294	LEU	0	0.031	0.015	30.336	0.227	0.227	0.000	0.000	0.000	0.000
297	A	295	GLU	-1	-0.855	-0.950	31.753	9.223	9.223	0.000	0.000	0.000	0.000
298	A	296	THR	0	-0.004	-0.034	25.929	0.169	0.169	0.000	0.000	0.000	0.000
299	A	297	GLN	0	-0.018	-0.006	27.587	0.214	0.214	0.000	0.000	0.000	0.000
300	A	298	PRO	0	0.003	-0.004	28.340	0.182	0.182	0.000	0.000	0.000	0.000
301	A	299	ILE	0	0.009	0.013	27.775	0.043	0.043	0.000	0.000	0.000	0.000
302	A	300	MET	0	0.017	0.003	23.376	0.373	0.373	0.000	0.000	0.000	0.000
303	A	301	LEU	0	-0.044	-0.003	24.909	0.296	0.296	0.000	0.000	0.000	0.000
304	A	302	ARG	1	0.865	0.926	27.075	-9.681	-9.681	0.000	0.000	0.000	0.000
305	A	303	MET	0	-0.020	0.020	21.280	-0.044	-0.044	0.000	0.000	0.000	0.000
306	A	304	LYS	1	0.945	0.966	23.431	-11.069	-11.069	0.000	0.000	0.000	0.000
307	A	305	SER	0	0.034	0.041	21.066	0.167	0.167	0.000	0.000	0.000	0.000
308	A	306	ASP	-1	-0.748	-0.871	14.403	19.907	19.907	0.000	0.000	0.000	0.000
309	A	307	LEU	0	0.029	-0.012	17.758	-0.126	-0.126	0.000	0.000	0.000	0.000
310	A	308	VAL	0	0.051	0.029	11.380	-0.446	-0.446	0.000	0.000	0.000	0.000
311	A	309	GLU	-1	-0.855	-0.906	13.957	17.489	17.489	0.000	0.000	0.000	0.000
312	A	310	LEU	0	-0.014	-0.016	14.868	-0.371	-0.371	0.000	0.000	0.000	0.000
313	A	311	CYS	0	-0.045	-0.021	16.249	-0.664	-0.664	0.000	0.000	0.000	0.000
314	A	312	LEU	0	0.014	0.001	10.587	-0.283	-0.283	0.000	0.000	0.000	0.000
315	A	313	ALA	0	0.037	0.022	14.940	-0.273	-0.273	0.000	0.000	0.000	0.000
316	A	314	ALA	0	-0.028	-0.012	17.532	-0.650	-0.650	0.000	0.000	0.000	0.000
317	A	315	CYS	0	-0.090	-0.049	16.289	-0.494	-0.494	0.000	0.000	0.000	0.000
318	A	316	GLU	-1	-0.965	-0.971	15.521	18.557	18.557	0.000	0.000	0.000	0.000
319	A	317	SER	0	-0.081	-0.041	18.553	-0.434	-0.434	0.000	0.000	0.000	0.000
320	A	318	LYS	1	0.957	0.983	17.468	-16.580	-16.580	0.000	0.000	0.000	0.000
321	A	319	LEU	0	-0.020	-0.017	21.415	0.109	0.109	0.000	0.000	0.000	0.000
322	A	320	ASP	-1	-0.951	-0.985	22.795	11.693	11.693	0.000	0.000	0.000	0.000
323	A	321	GLU	-1	-0.961	-0.967	21.277	13.409	13.409	0.000	0.000	0.000	0.000
324	A	322	LYS	1	0.772	0.877	16.641	-16.091	-16.091	0.000	0.000	0.000	0.000
325	A	323	THR	0	0.019	0.007	22.715	-0.683	-0.683	0.000	0.000	0.000	0.000
326	A	324	SER	0	-0.019	-0.019	23.270	0.481	0.481	0.000	0.000	0.000	0.000
327	A	325	GLU	-1	-0.965	-0.979	24.023	11.903	11.903	0.000	0.000	0.000	0.000
328	A	326	TRP	0	-0.025	-0.031	25.843	0.348	0.348	0.000	0.000	0.000	0.000
329	A	327	ASP	-1	-0.847	-0.927	28.481	9.860	9.860	0.000	0.000	0.000	0.000
330	A	328	GLU	-1	-0.940	-0.967	29.990	8.728	8.728	0.000	0.000	0.000	0.000
331	A	329	ARG	1	0.799	0.909	29.899	-9.992	-9.992	0.000	0.000	0.000	0.000
332	A	330	ALA	0	0.005	0.016	33.616	0.199	0.199	0.000	0.000	0.000	0.000
333	A	331	SER	0	-0.034	-0.040	31.713	0.008	0.008	0.000	0.000	0.000	0.000
334	A	332	LEU	0	-0.049	-0.024	34.164	-0.176	-0.176	0.000	0.000	0.000	0.000
335	A	333	GLY	0	0.024	0.010	34.233	0.173	0.173	0.000	0.000	0.000	0.000
336	A	334	VAL	0	-0.002	-0.013	35.050	-0.211	-0.211	0.000	0.000	0.000	0.000
337	A	335	VAL	0	-0.021	-0.010	35.390	0.184	0.184	0.000	0.000	0.000	0.000
338	A	336	MET	0	-0.066	-0.008	36.415	-0.201	-0.201	0.000	0.000	0.000	0.000
339	A	337	ALA	0	-0.010	-0.025	37.224	0.235	0.235	0.000	0.000	0.000	0.000
340	A	338	ALA	0	0.050	0.028	39.701	-0.108	-0.108	0.000	0.000	0.000	0.000
341	A	339	GLY	0	0.044	0.017	41.386	-0.071	-0.071	0.000	0.000	0.000	0.000
342	A	340	GLY	0	0.002	0.001	45.186	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	341	TYR	0	0.043	0.042	39.763	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	342	PRO	0	-0.080	-0.070	43.563	-0.070	-0.070	0.000	0.000	0.000	0.000
345	A	343	GLY	0	-0.061	-0.016	44.632	0.010	0.010	0.000	0.000	0.000	0.000
346	A	344	ASP	-1	-0.894	-0.962	44.948	6.968	6.968	0.000	0.000	0.000	0.000
347	A	345	TYR	0	-0.053	-0.023	39.121	0.056	0.056	0.000	0.000	0.000	0.000
348	A	346	ARG	1	0.834	0.912	43.070	-7.001	-7.001	0.000	0.000	0.000	0.000
349	A	347	THR	0	-0.070	-0.040	38.022	0.088	0.088	0.000	0.000	0.000	0.000
350	A	348	GLY	0	0.018	0.000	37.705	-0.144	-0.144	0.000	0.000	0.000	0.000
351	A	349	ASP	-1	-0.846	-0.900	38.703	7.356	7.356	0.000	0.000	0.000	0.000
352	A	350	VAL	0	0.034	0.010	36.114	0.261	0.261	0.000	0.000	0.000	0.000
353	A	351	ILE	0	-0.075	-0.036	33.222	-0.170	-0.170	0.000	0.000	0.000	0.000
354	A	352	HIS	0	0.007	0.003	35.204	0.285	0.285	0.000	0.000	0.000	0.000
355	A	353	GLY	0	0.035	-0.003	35.961	-0.035	-0.035	0.000	0.000	0.000	0.000
356	A	354	LEU	0	-0.033	-0.009	30.026	0.075	0.075	0.000	0.000	0.000	0.000
357	A	355	PRO	0	-0.025	-0.010	28.874	-0.058	-0.058	0.000	0.000	0.000	0.000
358	A	356	LEU	0	0.019	-0.001	28.108	0.251	0.251	0.000	0.000	0.000	0.000
359	A	357	GLU	-1	-0.939	-0.963	25.325	11.408	11.408	0.000	0.000	0.000	0.000
360	A	358	GLU	-1	-0.874	-0.923	22.306	12.773	12.773	0.000	0.000	0.000	0.000
361	A	359	VAL	0	0.006	-0.001	25.719	0.063	0.063	0.000	0.000	0.000	0.000
362	A	360	ALA	0	0.015	-0.003	26.608	0.031	0.031	0.000	0.000	0.000	0.000
363	A	361	GLY	0	-0.025	-0.021	27.618	-0.380	-0.380	0.000	0.000	0.000	0.000
364	A	362	GLY	0	-0.012	-0.013	28.947	-0.356	-0.356	0.000	0.000	0.000	0.000
365	A	363	LYS	1	0.824	0.912	23.148	-12.278	-12.278	0.000	0.000	0.000	0.000
366	A	364	VAL	0	0.001	0.008	28.087	-0.309	-0.309	0.000	0.000	0.000	0.000
367	A	365	PHE	0	-0.011	0.003	23.876	0.341	0.341	0.000	0.000	0.000	0.000
368	A	366	HIS	0	0.044	0.032	26.980	-0.476	-0.476	0.000	0.000	0.000	0.000
369	A	367	ALA	0	-0.017	-0.015	27.844	0.304	0.304	0.000	0.000	0.000	0.000
370	A	368	GLY	0	0.009	0.010	29.888	0.224	0.224	0.000	0.000	0.000	0.000
371	A	369	THR	0	-0.028	-0.030	29.136	-0.232	-0.232	0.000	0.000	0.000	0.000
372	A	370	LYS	1	0.961	0.963	28.961	-8.931	-8.931	0.000	0.000	0.000	0.000
373	A	371	LEU	0	0.020	0.007	25.099	-0.218	-0.218	0.000	0.000	0.000	0.000
374	A	372	ALA	0	-0.085	-0.037	29.518	-0.030	-0.030	0.000	0.000	0.000	0.000
375	A	373	ASP	-1	-0.907	-0.948	32.303	8.720	8.720	0.000	0.000	0.000	0.000
376	A	374	ASP	-1	-0.943	-0.975	32.347	9.648	9.648	0.000	0.000	0.000	0.000
377	A	375	GLU	-1	-0.961	-0.980	34.364	7.570	7.570	0.000	0.000	0.000	0.000
378	A	376	GLN	0	-0.012	-0.005	29.865	-0.144	-0.144	0.000	0.000	0.000	0.000
379	A	377	VAL	0	-0.002	0.000	29.179	0.208	0.208	0.000	0.000	0.000	0.000
380	A	378	VAL	0	0.027	0.024	31.867	-0.300	-0.300	0.000	0.000	0.000	0.000
381	A	379	THR	0	0.026	-0.001	33.508	0.295	0.295	0.000	0.000	0.000	0.000
382	A	380	ASN	0	-0.062	-0.047	31.886	-0.268	-0.268	0.000	0.000	0.000	0.000
383	A	381	GLY	0	0.025	0.009	34.360	0.217	0.217	0.000	0.000	0.000	0.000
384	A	382	GLY	0	0.010	0.019	36.468	-0.117	-0.117	0.000	0.000	0.000	0.000
385	A	383	ARG	1	0.873	0.936	35.124	-8.827	-8.827	0.000	0.000	0.000	0.000
386	A	384	VAL	0	0.039	0.023	33.938	0.241	0.241	0.000	0.000	0.000	0.000
387	A	385	LEU	0	0.005	0.008	31.239	0.348	0.348	0.000	0.000	0.000	0.000
388	A	386	CYS	0	-0.021	0.004	31.323	-0.390	-0.390	0.000	0.000	0.000	0.000
389	A	387	VAL	0	0.011	0.027	31.308	0.365	0.365	0.000	0.000	0.000	0.000
390	A	388	THR	0	-0.011	-0.004	30.242	-0.258	-0.258	0.000	0.000	0.000	0.000
391	A	389	ALA	0	-0.003	-0.001	31.711	0.159	0.159	0.000	0.000	0.000	0.000
392	A	390	LEU	0	0.008	0.001	29.025	-0.156	-0.156	0.000	0.000	0.000	0.000
393	A	391	GLY	0	-0.027	-0.024	33.469	-0.168	-0.168	0.000	0.000	0.000	0.000
394	A	392	HIS	0	-0.012	-0.005	36.788	0.162	0.162	0.000	0.000	0.000	0.000
395	A	393	THR	0	0.016	0.021	38.687	-0.145	-0.145	0.000	0.000	0.000	0.000
396	A	394	VAL	0	0.107	0.038	39.841	0.105	0.105	0.000	0.000	0.000	0.000
397	A	395	ALA	0	0.009	0.006	40.930	0.006	0.006	0.000	0.000	0.000	0.000
398	A	396	GLU	-1	-0.902	-0.961	38.396	7.956	7.956	0.000	0.000	0.000	0.000
399	A	397	ALA	0	0.052	0.018	36.711	0.051	0.051	0.000	0.000	0.000	0.000
400	A	398	GLN	0	-0.020	-0.024	37.916	0.020	0.020	0.000	0.000	0.000	0.000
401	A	399	LYS	1	0.924	0.957	40.408	-6.927	-6.927	0.000	0.000	0.000	0.000
402	A	400	ARG	1	0.880	0.950	36.122	-8.145	-8.145	0.000	0.000	0.000	0.000
403	A	401	ALA	0	0.045	0.025	35.877	0.096	0.096	0.000	0.000	0.000	0.000
404	A	402	TYR	0	-0.023	-0.044	36.915	0.047	0.047	0.000	0.000	0.000	0.000
405	A	403	ALA	0	-0.038	-0.007	38.839	-0.051	-0.051	0.000	0.000	0.000	0.000
406	A	404	LEU	0	-0.012	-0.004	31.613	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	405	MET	0	-0.034	-0.023	35.435	0.163	0.163	0.000	0.000	0.000	0.000
408	A	406	THR	0	-0.088	-0.036	37.400	-0.173	-0.173	0.000	0.000	0.000	0.000
409	A	407	ASP	-1	-0.886	-0.948	36.914	7.830	7.830	0.000	0.000	0.000	0.000
410	A	408	ILE	0	-0.061	-0.020	33.956	0.030	0.030	0.000	0.000	0.000	0.000
411	A	409	HIS	0	-0.055	-0.028	37.641	-0.248	-0.248	0.000	0.000	0.000	0.000
412	A	410	TRP	0	0.065	0.006	36.524	0.251	0.251	0.000	0.000	0.000	0.000
413	A	411	ASP	-1	-0.879	-0.937	40.834	6.867	6.867	0.000	0.000	0.000	0.000
414	A	412	ASP	-1	-0.900	-0.950	43.692	6.659	6.659	0.000	0.000	0.000	0.000
415	A	413	CYS	0	-0.085	0.002	40.762	0.028	0.028	0.000	0.000	0.000	0.000
416	A	414	PHE	0	-0.023	-0.026	42.135	-0.193	-0.193	0.000	0.000	0.000	0.000
417	A	415	CYS	0	-0.002	0.005	40.885	0.184	0.184	0.000	0.000	0.000	0.000
418	A	416	ARG	1	0.821	0.931	42.580	-7.029	-7.029	0.000	0.000	0.000	0.000
419	A	417	LYS	1	0.925	0.963	43.330	-6.810	-6.810	0.000	0.000	0.000	0.000
420	A	418	ASP	-1	-0.765	-0.870	45.636	6.624	6.624	0.000	0.000	0.000	0.000
421	A	419	ILE	0	0.007	0.016	39.521	-0.050	-0.050	0.000	0.000	0.000	0.000
422	A	420	GLY	0	0.062	0.033	42.681	0.058	0.058	0.000	0.000	0.000	0.000
423	A	421	TRP	0	-0.078	-0.043	43.400	-0.182	-0.182	0.000	0.000	0.000	0.000
424	A	422	ARG	1	0.970	0.982	47.000	-6.279	-6.279	0.000	0.000	0.000	0.000
425	A	423	ALA	0	0.070	0.040	43.783	-0.070	-0.070	0.000	0.000	0.000	0.000
426	A	424	ILE	0	-0.072	-0.032	43.942	-0.025	-0.025	0.000	0.000	0.000	0.000
427	A	425	GLU	-1	-0.973	-0.982	46.777	5.938	5.938	0.000	0.000	0.000	0.000
428	A	426	ARG	1	0.857	0.950	47.309	-6.495	-6.495	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLU)