FMO DATABASE

FMODB ID: ZVKGN

Calculation Name: 1E5M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E5M

Chain ID: A

ChEMBL ID:

UniProt ID: P73283

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

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	411
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6946481.870707
FMO2-HF: Nuclear repulsion	6790997.768895
FMO2-HF: Total energy	-155484.101812
FMO2-MP2: Total energy	-155928.210949

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-175.875	-177.634	18.204	-7.748	-8.698	-0.074

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.924

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	8	ARG	1	0.853	0.905	3.445	19.865	21.355	0.015	-0.646	-0.859	0.001
4	A	9	VAL	0	0.000	0.002	5.553	1.153	1.153	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.023	0.020	8.045	0.600	0.600	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.004	0.001	11.701	-0.287	-0.287	0.000	0.000	0.000	0.000
7	A	12	THR	0	0.002	-0.021	14.723	0.861	0.861	0.000	0.000	0.000	0.000
8	A	13	GLY	0	-0.016	0.001	17.317	0.836	0.836	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.034	-0.020	19.016	-0.756	-0.756	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.019	0.012	21.831	0.570	0.570	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.046	-0.034	24.391	-0.418	-0.418	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.040	0.004	27.041	0.427	0.427	0.000	0.000	0.000	0.000
13	A	18	THR	0	0.009	-0.009	28.923	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	19	PRO	0	-0.017	-0.004	31.674	0.249	0.249	0.000	0.000	0.000	0.000
15	A	20	ILE	0	0.008	0.019	31.609	0.353	0.353	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.049	0.029	33.388	0.116	0.116	0.000	0.000	0.000	0.000
17	A	22	ASN	0	-0.024	-0.019	32.335	-0.463	-0.463	0.000	0.000	0.000	0.000
18	A	23	THR	0	0.054	0.031	30.426	-0.159	-0.159	0.000	0.000	0.000	0.000
19	A	24	LEU	0	0.059	0.036	24.721	0.102	0.102	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.002	-0.005	28.122	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.898	-0.949	30.751	-8.751	-8.751	0.000	0.000	0.000	0.000
22	A	27	TYR	0	-0.061	-0.056	25.684	0.278	0.278	0.000	0.000	0.000	0.000
23	A	28	TRP	0	0.073	0.022	25.950	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	29	GLN	0	0.007	0.003	29.684	0.178	0.178	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.041	0.004	33.265	0.208	0.208	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.032	-0.021	27.717	0.126	0.126	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.065	-0.034	29.255	0.144	0.144	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.918	-0.939	33.118	-7.955	-7.955	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.012	0.003	35.081	0.212	0.212	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.801	0.906	35.686	8.793	8.793	0.000	0.000	0.000	0.000
31	A	36	ASN	0	-0.001	-0.029	36.331	-0.340	-0.340	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.011	-0.007	36.830	0.158	0.158	0.000	0.000	0.000	0.000
33	A	38	ILE	0	-0.059	-0.028	36.112	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.013	0.004	39.695	0.199	0.199	0.000	0.000	0.000	0.000
35	A	40	PRO	0	-0.028	-0.015	42.427	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	41	ILE	0	-0.029	0.001	40.148	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.095	-0.064	43.038	0.203	0.203	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.854	0.931	38.572	8.268	8.268	0.000	0.000	0.000	0.000
39	A	44	PHE	0	-0.059	-0.034	40.399	0.009	0.009	0.000	0.000	0.000	0.000
40	A	45	ASP	-1	-0.823	-0.895	44.809	-6.427	-6.427	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.022	0.001	44.541	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.053	-0.042	46.466	0.011	0.011	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.927	-0.959	48.060	-6.642	-6.642	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.017	-0.002	43.322	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	50	ALA	0	-0.032	-0.017	43.963	0.115	0.115	0.000	0.000	0.000	0.000
46	A	51	CYS	0	-0.039	0.005	41.041	0.015	0.015	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.917	0.951	43.334	6.638	6.638	0.000	0.000	0.000	0.000
48	A	53	PHE	0	0.026	-0.001	40.147	0.104	0.104	0.000	0.000	0.000	0.000
49	A	54	GLY	0	0.057	0.030	38.390	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	55	GLY	0	0.023	0.013	35.852	0.156	0.156	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.738	-0.870	35.446	-8.100	-8.100	0.000	0.000	0.000	0.000
52	A	57	VAL	0	-0.048	-0.020	33.306	0.051	0.051	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.842	0.903	36.415	8.494	8.494	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.892	-0.933	38.583	-7.708	-7.708	0.000	0.000	0.000	0.000
55	A	60	PHE	0	-0.015	-0.014	33.622	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.853	-0.915	38.173	-7.751	-7.751	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.058	0.021	35.609	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.119	-0.078	36.540	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	64	GLN	0	-0.049	-0.014	37.743	0.020	0.020	0.000	0.000	0.000	0.000
60	A	65	PHE	0	-0.011	-0.013	33.225	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.020	-0.003	31.815	-0.221	-0.221	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.786	-0.883	35.600	-7.949	-7.949	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.993	0.973	37.952	7.398	7.398	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.862	0.927	40.209	7.788	7.788	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.907	-0.959	33.948	-9.400	-9.400	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.011	0.015	35.854	-0.132	-0.132	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.924	0.963	36.890	7.242	7.242	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.877	0.939	36.583	8.341	8.341	0.000	0.000	0.000	0.000
69	A	74	MET	0	0.048	0.043	31.990	-0.319	-0.319	0.000	0.000	0.000	0.000
70	A	75	ASP	-1	-0.786	-0.903	32.849	-9.101	-9.101	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.869	0.923	32.993	8.665	8.665	0.000	0.000	0.000	0.000
72	A	77	PHE	0	-0.006	-0.005	26.886	-0.209	-0.209	0.000	0.000	0.000	0.000
73	A	78	CYS	0	-0.023	0.013	28.610	-0.546	-0.546	0.000	0.000	0.000	0.000
74	A	79	HIS	0	-0.030	-0.034	29.576	-0.171	-0.171	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.025	-0.013	29.276	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.054	0.031	25.151	-0.182	-0.182	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.031	0.023	25.965	-0.338	-0.338	0.000	0.000	0.000	0.000
78	A	83	CYS	0	-0.026	-0.006	27.777	0.032	0.032	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.009	0.011	25.799	0.027	0.027	0.000	0.000	0.000	0.000
80	A	85	SER	0	0.039	-0.009	23.540	-0.591	-0.591	0.000	0.000	0.000	0.000
81	A	86	GLN	0	-0.041	-0.025	24.195	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.044	-0.011	26.491	-0.208	-0.208	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.036	0.028	21.180	0.036	0.036	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.034	0.016	20.873	-0.322	-0.322	0.000	0.000	0.000	0.000
85	A	90	ASN	0	-0.024	-0.023	23.212	0.041	0.041	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.825	-0.863	22.993	-12.397	-12.397	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.008	-0.001	19.855	0.037	0.037	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.896	0.950	21.815	10.974	10.974	0.000	0.000	0.000	0.000
89	A	94	LEU	0	-0.020	0.007	18.298	0.053	0.053	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.005	-0.003	22.035	0.317	0.317	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.006	0.018	21.282	-0.469	-0.469	0.000	0.000	0.000	0.000
92	A	97	ASN	0	0.007	-0.009	23.274	0.330	0.330	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.945	-0.999	23.586	-10.878	-10.878	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.045	-0.014	22.862	-0.217	-0.217	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.050	0.027	18.548	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.033	0.017	18.799	-0.802	-0.802	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.923	-0.961	18.971	-14.764	-14.764	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.983	-0.979	14.258	-18.796	-18.796	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.023	0.005	14.601	-1.378	-1.378	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.054	0.017	15.905	0.862	0.862	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.063	-0.035	17.134	0.302	0.302	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.045	-0.028	13.132	-0.256	-0.256	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.017	0.002	17.079	-0.199	-0.199	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.023	0.021	19.825	0.239	0.239	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.049	-0.045	20.621	0.680	0.680	0.000	0.000	0.000	0.000
106	A	111	GLY	0	-0.012	-0.020	23.656	-0.417	-0.417	0.000	0.000	0.000	0.000
107	A	112	ILE	0	-0.062	-0.047	25.734	0.123	0.123	0.000	0.000	0.000	0.000
108	A	113	GLY	0	-0.005	0.016	28.202	0.164	0.164	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.036	0.022	29.048	0.261	0.261	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.025	-0.016	32.483	0.236	0.236	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.944	0.980	34.685	8.019	8.019	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.007	0.003	35.642	0.271	0.271	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.036	-0.008	34.097	0.234	0.234	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.775	-0.862	37.769	-8.048	-8.048	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.846	-0.915	40.615	-7.454	-7.454	0.000	0.000	0.000	0.000
116	A	121	GLN	0	0.002	-0.013	40.077	0.297	0.297	0.000	0.000	0.000	0.000
117	A	122	GLN	0	0.049	0.037	41.485	0.077	0.077	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.025	-0.030	43.220	0.209	0.209	0.000	0.000	0.000	0.000
119	A	124	ILE	0	-0.033	-0.015	44.855	0.188	0.188	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.021	-0.004	43.738	0.164	0.164	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.056	-0.036	46.480	0.137	0.137	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.840	-0.893	49.075	-5.959	-5.959	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.745	0.853	50.360	6.253	6.253	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.045	0.038	50.090	0.098	0.098	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.032	-0.010	46.162	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	131	SER	0	-0.045	-0.023	46.134	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	132	ARG	1	0.928	0.962	48.195	6.201	6.201	0.000	0.000	0.000	0.000
128	A	133	CYS	0	-0.016	0.021	42.785	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	134	SER	0	0.007	-0.002	41.258	0.012	0.012	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.012	0.002	41.040	-0.150	-0.150	0.000	0.000	0.000	0.000
131	A	136	PHE	0	-0.036	-0.038	37.717	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	137	MET	0	0.047	0.024	36.638	-0.258	-0.258	0.000	0.000	0.000	0.000
133	A	138	ILE	0	0.060	0.019	32.488	-0.190	-0.190	0.000	0.000	0.000	0.000
134	A	139	PRO	0	-0.028	-0.020	31.808	-0.283	-0.283	0.000	0.000	0.000	0.000
135	A	140	MET	0	-0.036	-0.003	32.116	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	141	MET	0	-0.025	0.008	32.753	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.021	-0.005	28.108	-0.192	-0.192	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.103	0.033	24.775	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.057	0.017	23.207	0.033	0.033	0.000	0.000	0.000	0.000
140	A	145	MET	0	-0.059	-0.012	24.281	-0.122	-0.122	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.071	0.041	24.442	0.106	0.106	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.026	0.001	19.939	0.100	0.100	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.019	0.018	22.632	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.002	-0.024	24.872	0.179	0.179	0.000	0.000	0.000	0.000
145	A	150	THR	0	0.001	-0.002	23.198	0.349	0.349	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.001	0.004	22.289	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.047	-0.019	24.055	0.192	0.192	0.000	0.000	0.000	0.000
148	A	153	ASN	0	-0.040	-0.013	27.640	0.071	0.071	0.000	0.000	0.000	0.000
149	A	154	LEU	0	0.009	-0.005	23.146	0.170	0.170	0.000	0.000	0.000	0.000
150	A	155	GLY	0	0.005	0.018	25.363	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	156	ALA	0	-0.060	-0.025	20.294	-0.209	-0.209	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.914	0.944	20.963	12.531	12.531	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.053	0.050	16.945	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	159	PRO	0	-0.052	-0.040	12.761	0.654	0.654	0.000	0.000	0.000	0.000
155	A	160	ASN	0	0.007	-0.004	15.815	0.191	0.191	0.000	0.000	0.000	0.000
156	A	161	ASN	0	0.014	0.011	14.154	1.244	1.244	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.045	-0.024	17.445	0.588	0.588	0.000	0.000	0.000	0.000
158	A	163	THR	0	0.006	0.021	14.981	0.371	0.371	0.000	0.000	0.000	0.000
159	A	164	VAL	0	0.015	0.000	18.300	0.478	0.478	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.018	-0.025	18.187	0.295	0.295	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.045	0.020	21.321	0.104	0.104	0.000	0.000	0.000	0.000
162	A	167	CYS	0	-0.064	0.012	23.552	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.040	0.032	18.809	-0.113	-0.113	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.035	0.011	18.645	-0.941	-0.941	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.057	0.021	18.457	-0.758	-0.758	0.000	0.000	0.000	0.000
166	A	171	SER	0	0.003	-0.027	16.756	-0.728	-0.728	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.016	-0.001	13.778	0.092	0.092	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.024	0.017	13.426	-1.621	-1.621	0.000	0.000	0.000	0.000
169	A	174	ILE	0	0.047	0.013	13.399	-1.328	-1.328	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.033	0.004	10.862	-1.807	-1.807	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.846	-0.930	9.078	-30.002	-30.002	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.011	-0.010	9.225	-2.538	-2.538	0.000	0.000	0.000	0.000
173	A	178	PHE	0	0.026	-0.004	6.290	-2.805	-2.805	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.791	0.892	3.963	40.943	41.134	-0.001	-0.014	-0.175	0.000
175	A	180	LEU	0	-0.017	-0.006	5.360	-6.405	-6.405	0.000	0.000	0.000	0.000
176	A	181	VAL	0	0.022	0.029	7.466	-0.862	-0.862	0.000	0.000	0.000	0.000
177	A	182	GLN	0	-0.008	0.008	2.277	-9.744	-8.153	1.102	-0.739	-1.955	-0.005
178	A	183	ASN	0	-0.064	-0.043	1.758	-42.182	-47.317	17.089	-6.313	-5.641	-0.070
179	A	184	GLY	0	-0.012	0.003	4.479	4.276	4.380	-0.001	-0.036	-0.068	0.000
180	A	185	TYR	0	-0.056	-0.023	6.023	1.685	1.685	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.012	0.003	9.640	2.599	2.599	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.915	0.968	9.694	20.271	20.271	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.027	0.011	11.898	-0.175	-0.175	0.000	0.000	0.000	0.000
184	A	189	MET	0	-0.078	-0.006	12.069	0.019	0.019	0.000	0.000	0.000	0.000
185	A	190	ILE	0	0.040	0.042	14.862	0.202	0.202	0.000	0.000	0.000	0.000
186	A	191	CYS	0	-0.050	-0.028	15.143	-0.558	-0.558	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.071	0.033	17.497	0.449	0.449	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.052	0.024	19.357	-0.368	-0.368	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.112	-0.053	22.052	0.523	0.523	0.000	0.000	0.000	0.000
190	A	195	GLU	-1	-0.683	-0.839	25.707	-11.781	-11.781	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.040	0.012	28.655	0.194	0.194	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.007	0.014	31.802	0.172	0.172	0.000	0.000	0.000	0.000
193	A	198	ILE	0	0.048	0.034	33.658	0.114	0.114	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.103	-0.095	36.510	0.133	0.133	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.060	0.021	39.056	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	201	LEU	0	0.017	0.016	38.012	0.059	0.059	0.000	0.000	0.000	0.000
197	A	202	SER	0	-0.010	-0.002	34.796	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	203	TYR	0	-0.032	-0.048	36.891	-0.201	-0.201	0.000	0.000	0.000	0.000
199	A	204	ALA	0	0.027	0.027	39.211	0.046	0.046	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.024	-0.015	37.604	0.074	0.074	0.000	0.000	0.000	0.000
201	A	206	PHE	0	-0.008	-0.017	31.127	-0.104	-0.104	0.000	0.000	0.000	0.000
202	A	207	ALA	0	0.018	0.014	36.911	0.022	0.022	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.025	-0.009	40.459	0.151	0.151	0.000	0.000	0.000	0.000
204	A	209	ALA	0	-0.042	-0.017	36.597	0.080	0.080	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.858	0.928	38.343	7.289	7.289	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.003	0.008	34.548	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	212	LEU	0	-0.045	-0.024	35.816	-0.165	-0.165	0.000	0.000	0.000	0.000
208	A	213	SER	0	-0.029	0.004	38.011	0.212	0.212	0.000	0.000	0.000	0.000
209	A	214	PHE	0	-0.032	-0.050	40.184	0.060	0.060	0.000	0.000	0.000	0.000
210	A	215	ARG	1	0.953	1.000	43.102	7.519	7.519	0.000	0.000	0.000	0.000
211	A	216	ASN	0	-0.046	-0.064	45.131	-0.111	-0.111	0.000	0.000	0.000	0.000
212	A	217	ASP	-1	-0.956	-0.967	46.850	-6.597	-6.597	0.000	0.000	0.000	0.000
213	A	218	ASP	-1	-0.811	-0.895	46.818	-6.903	-6.903	0.000	0.000	0.000	0.000
214	A	219	PRO	0	0.022	0.015	43.529	-0.177	-0.177	0.000	0.000	0.000	0.000
215	A	220	LEU	0	-0.016	-0.007	42.019	-0.196	-0.196	0.000	0.000	0.000	0.000
216	A	221	HIS	1	0.843	0.920	41.749	7.060	7.060	0.000	0.000	0.000	0.000
217	A	222	ALA	0	0.000	0.010	40.622	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	223	SER	0	-0.035	-0.019	34.675	-0.134	-0.134	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.876	0.945	37.313	7.665	7.665	0.000	0.000	0.000	0.000
220	A	225	PRO	0	0.029	-0.001	32.208	0.056	0.056	0.000	0.000	0.000	0.000
221	A	226	PHE	0	-0.039	-0.046	29.261	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.737	-0.866	35.209	-7.660	-7.660	0.000	0.000	0.000	0.000
223	A	228	LYS	1	0.929	0.969	38.925	6.969	6.969	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.975	-0.975	41.224	-7.111	-7.111	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.671	0.821	35.105	8.925	8.925	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.822	-0.912	39.619	-7.735	-7.735	0.000	0.000	0.000	0.000
227	A	232	GLY	0	0.031	0.014	36.512	0.055	0.055	0.000	0.000	0.000	0.000
228	A	233	PHE	0	-0.048	-0.017	32.808	-0.056	-0.056	0.000	0.000	0.000	0.000
229	A	234	VAL	0	0.062	0.031	34.636	0.242	0.242	0.000	0.000	0.000	0.000
230	A	235	MET	0	-0.040	0.008	32.831	-0.291	-0.291	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.056	0.041	32.536	0.312	0.312	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.809	-0.875	31.385	-9.199	-9.199	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.041	-0.007	30.131	0.140	0.140	0.000	0.000	0.000	0.000
234	A	239	SER	0	-0.070	-0.052	24.908	-0.329	-0.329	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.033	0.018	23.759	0.394	0.394	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.068	-0.031	20.343	-0.606	-0.606	0.000	0.000	0.000	0.000
237	A	242	LEU	0	0.046	0.002	15.465	0.317	0.317	0.000	0.000	0.000	0.000
238	A	243	ILE	0	-0.029	0.008	16.204	-0.293	-0.293	0.000	0.000	0.000	0.000
239	A	244	LEU	0	-0.042	-0.015	10.785	-0.271	-0.271	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.740	-0.856	12.086	-17.081	-17.081	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.840	-0.931	7.730	-25.806	-25.806	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.023	-0.022	8.942	1.682	1.682	0.000	0.000	0.000	0.000
243	A	248	GLU	-1	-0.920	-0.967	9.700	-18.508	-18.508	0.000	0.000	0.000	0.000
244	A	249	SER	0	-0.022	-0.012	12.046	1.643	1.643	0.000	0.000	0.000	0.000
245	A	250	ALA	0	-0.011	0.001	13.580	1.207	1.207	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.022	-0.021	13.742	1.280	1.280	0.000	0.000	0.000	0.000
247	A	252	ALA	0	-0.035	-0.001	16.249	0.996	0.996	0.000	0.000	0.000	0.000
248	A	253	ARG	1	0.737	0.843	17.774	15.856	15.856	0.000	0.000	0.000	0.000
249	A	254	GLY	0	-0.035	-0.014	19.847	0.527	0.527	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.058	-0.022	17.498	0.438	0.438	0.000	0.000	0.000	0.000
251	A	256	LYS	1	0.890	0.949	19.516	12.180	12.180	0.000	0.000	0.000	0.000
252	A	257	ILE	0	-0.031	-0.028	14.942	-0.675	-0.675	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.060	-0.067	17.586	0.592	0.592	0.000	0.000	0.000	0.000
254	A	259	GLY	0	0.036	0.009	15.697	0.526	0.526	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.858	-0.916	8.193	-26.444	-26.444	0.000	0.000	0.000	0.000
256	A	261	MET	0	-0.025	0.005	9.557	0.980	0.980	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.060	-0.049	7.755	-2.040	-2.040	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.012	0.019	7.913	-2.589	-2.589	0.000	0.000	0.000	0.000
259	A	264	TYR	0	-0.096	-0.048	8.163	3.195	3.195	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.026	-0.004	9.632	-2.433	-2.433	0.000	0.000	0.000	0.000
261	A	266	MET	0	0.006	0.009	10.618	2.215	2.215	0.000	0.000	0.000	0.000
262	A	267	THR	0	-0.092	-0.055	14.074	-0.298	-0.298	0.000	0.000	0.000	0.000
263	A	268	CYS	0	0.011	0.003	16.978	0.567	0.567	0.000	0.000	0.000	0.000
264	A	269	ASP	-1	-0.839	-0.924	20.274	-13.215	-13.215	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.053	-0.033	23.308	0.296	0.296	0.000	0.000	0.000	0.000
266	A	271	TYR	0	-0.023	-0.001	24.971	0.434	0.434	0.000	0.000	0.000	0.000
267	A	272	HIS	0	0.053	0.042	28.221	0.155	0.155	0.000	0.000	0.000	0.000
268	A	273	ILE	0	0.006	0.015	27.032	-0.376	-0.376	0.000	0.000	0.000	0.000
269	A	274	THR	0	-0.024	-0.030	28.294	-0.236	-0.236	0.000	0.000	0.000	0.000
270	A	275	ALA	0	-0.003	-0.001	30.157	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	276	PRO	0	0.047	0.025	27.838	-0.221	-0.221	0.000	0.000	0.000	0.000
272	A	277	VAL	0	-0.016	-0.004	26.208	0.431	0.431	0.000	0.000	0.000	0.000
273	A	278	PRO	0	0.051	0.010	29.085	-0.162	-0.162	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.898	-0.955	27.909	-11.370	-11.370	0.000	0.000	0.000	0.000
275	A	280	GLY	0	0.083	0.040	26.558	-0.226	-0.226	0.000	0.000	0.000	0.000
276	A	281	ARG	1	0.948	0.980	21.838	13.005	13.005	0.000	0.000	0.000	0.000
277	A	282	GLY	0	0.006	0.000	21.122	-0.672	-0.672	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.086	0.049	19.991	-0.969	-0.969	0.000	0.000	0.000	0.000
279	A	284	THR	0	0.007	0.006	20.418	-0.425	-0.425	0.000	0.000	0.000	0.000
280	A	285	ARG	1	0.877	0.936	17.321	16.132	16.132	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.031	0.032	15.922	-1.226	-1.226	0.000	0.000	0.000	0.000
282	A	287	ILE	0	0.078	0.041	15.464	-1.290	-1.290	0.000	0.000	0.000	0.000
283	A	288	ALA	0	0.000	-0.010	16.166	-0.779	-0.779	0.000	0.000	0.000	0.000
284	A	289	TRP	0	-0.077	-0.065	10.876	-0.710	-0.710	0.000	0.000	0.000	0.000
285	A	290	ALA	0	0.048	0.045	11.324	-2.334	-2.334	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.030	0.024	11.454	-1.545	-1.545	0.000	0.000	0.000	0.000
287	A	292	LYS	1	0.897	0.941	11.450	19.052	19.052	0.000	0.000	0.000	0.000
288	A	293	ASP	-1	-0.832	-0.906	6.181	-44.056	-44.056	0.000	0.000	0.000	0.000
289	A	294	SER	0	0.015	0.009	6.844	-2.906	-2.906	0.000	0.000	0.000	0.000
290	A	295	GLY	0	-0.073	-0.026	9.196	0.749	0.749	0.000	0.000	0.000	0.000
291	A	296	LEU	0	-0.052	-0.028	10.344	1.683	1.683	0.000	0.000	0.000	0.000
292	A	297	LYS	1	0.866	0.922	13.729	14.499	14.499	0.000	0.000	0.000	0.000
293	A	298	PRO	0	0.069	0.019	17.124	-0.128	-0.128	0.000	0.000	0.000	0.000
294	A	299	GLU	-1	-0.861	-0.941	19.465	-13.684	-13.684	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.055	-0.020	16.579	0.549	0.549	0.000	0.000	0.000	0.000
296	A	301	VAL	0	-0.022	0.005	18.403	-0.153	-0.153	0.000	0.000	0.000	0.000
297	A	302	SER	0	0.028	0.030	20.296	0.436	0.436	0.000	0.000	0.000	0.000
298	A	303	TYR	0	0.006	-0.035	21.793	0.423	0.423	0.000	0.000	0.000	0.000
299	A	304	ILE	0	-0.012	0.003	21.290	-0.846	-0.846	0.000	0.000	0.000	0.000
300	A	305	ASN	0	-0.008	0.008	22.129	0.467	0.467	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.010	-0.019	23.160	-0.547	-0.547	0.000	0.000	0.000	0.000
302	A	307	HIS	0	-0.045	-0.022	24.014	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	308	GLY	0	0.032	-0.005	25.457	0.330	0.330	0.000	0.000	0.000	0.000
304	A	309	THR	0	-0.012	0.000	28.188	0.332	0.332	0.000	0.000	0.000	0.000
305	A	310	SER	0	0.070	0.036	30.698	0.292	0.292	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.028	0.002	31.928	0.278	0.278	0.000	0.000	0.000	0.000
307	A	312	PRO	0	0.062	0.020	34.135	-0.196	-0.196	0.000	0.000	0.000	0.000
308	A	313	ALA	0	0.042	0.017	32.817	-0.081	-0.081	0.000	0.000	0.000	0.000
309	A	314	ASN	0	-0.030	-0.002	27.587	-0.530	-0.530	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.684	-0.833	29.629	-10.321	-10.321	0.000	0.000	0.000	0.000
311	A	316	VAL	0	0.056	0.032	31.139	-0.161	-0.161	0.000	0.000	0.000	0.000
312	A	317	THR	0	-0.029	-0.022	27.529	-0.108	-0.108	0.000	0.000	0.000	0.000
313	A	318	GLU	-1	-0.733	-0.860	24.969	-12.952	-12.952	0.000	0.000	0.000	0.000
314	A	319	THR	0	0.022	0.017	26.598	-0.355	-0.355	0.000	0.000	0.000	0.000
315	A	320	ARG	1	0.908	0.959	28.440	10.212	10.212	0.000	0.000	0.000	0.000
316	A	321	ALA	0	-0.022	-0.019	23.587	-0.174	-0.174	0.000	0.000	0.000	0.000
317	A	322	ILE	0	0.022	0.008	23.783	-0.501	-0.501	0.000	0.000	0.000	0.000
318	A	323	LYS	1	0.891	0.933	24.773	9.556	9.556	0.000	0.000	0.000	0.000
319	A	324	GLN	0	-0.092	-0.038	25.335	0.462	0.462	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.064	-0.029	20.420	-0.240	-0.240	0.000	0.000	0.000	0.000
321	A	326	LEU	0	-0.043	-0.019	20.467	-0.496	-0.496	0.000	0.000	0.000	0.000
322	A	327	GLY	0	0.028	0.029	23.349	0.209	0.209	0.000	0.000	0.000	0.000
323	A	328	ASN	0	0.000	-0.025	26.591	0.272	0.272	0.000	0.000	0.000	0.000
324	A	329	HIS	0	-0.010	-0.009	22.996	0.624	0.624	0.000	0.000	0.000	0.000
325	A	330	ALA	0	0.001	0.010	26.309	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	331	TYR	0	-0.093	-0.071	27.160	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	332	ASN	0	-0.090	-0.036	28.110	0.564	0.564	0.000	0.000	0.000	0.000
328	A	333	ILE	0	-0.018	0.008	24.001	-0.189	-0.189	0.000	0.000	0.000	0.000
329	A	334	ALA	0	-0.003	0.013	26.625	0.402	0.402	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.015	-0.018	26.175	-0.586	-0.586	0.000	0.000	0.000	0.000
331	A	336	SER	0	-0.017	0.009	27.123	0.260	0.260	0.000	0.000	0.000	0.000
332	A	337	SER	0	0.019	-0.002	27.395	-0.514	-0.514	0.000	0.000	0.000	0.000
333	A	338	THR	0	0.108	0.038	27.504	0.292	0.292	0.000	0.000	0.000	0.000
334	A	339	LYS	1	0.796	0.904	25.453	12.449	12.449	0.000	0.000	0.000	0.000
335	A	340	SER	0	-0.048	-0.009	31.028	0.385	0.385	0.000	0.000	0.000	0.000
336	A	341	MET	0	-0.046	0.018	31.548	0.312	0.312	0.000	0.000	0.000	0.000
337	A	342	THR	0	-0.017	-0.020	30.209	0.145	0.145	0.000	0.000	0.000	0.000
338	A	343	GLY	0	0.050	0.032	33.028	0.115	0.115	0.000	0.000	0.000	0.000
339	A	344	HIS	0	-0.022	-0.048	26.303	-0.353	-0.353	0.000	0.000	0.000	0.000
340	A	345	LEU	0	0.006	0.014	27.741	0.196	0.196	0.000	0.000	0.000	0.000
341	A	346	LEU	0	-0.021	-0.015	27.154	-0.222	-0.222	0.000	0.000	0.000	0.000
342	A	347	GLY	0	0.030	0.021	23.691	-0.499	-0.499	0.000	0.000	0.000	0.000
343	A	348	GLY	0	-0.015	-0.021	22.958	-0.651	-0.651	0.000	0.000	0.000	0.000
344	A	349	SER	0	-0.088	-0.049	24.479	-0.242	-0.242	0.000	0.000	0.000	0.000
345	A	350	GLY	0	0.099	0.043	20.461	-0.058	-0.058	0.000	0.000	0.000	0.000
346	A	351	GLY	0	-0.008	0.000	20.434	-0.583	-0.583	0.000	0.000	0.000	0.000
347	A	352	ILE	0	0.041	0.003	21.656	-0.155	-0.155	0.000	0.000	0.000	0.000
348	A	353	GLU	-1	-0.833	-0.884	22.869	-12.492	-12.492	0.000	0.000	0.000	0.000
349	A	354	ALA	0	-0.002	0.026	17.846	-0.181	-0.181	0.000	0.000	0.000	0.000
350	A	355	VAL	0	-0.023	-0.012	19.653	-0.110	-0.110	0.000	0.000	0.000	0.000
351	A	356	ALA	0	-0.004	-0.004	21.651	0.165	0.165	0.000	0.000	0.000	0.000
352	A	357	THR	0	-0.011	-0.027	18.597	0.266	0.266	0.000	0.000	0.000	0.000
353	A	358	VAL	0	-0.022	-0.010	16.625	-0.099	-0.099	0.000	0.000	0.000	0.000
354	A	359	MET	0	0.006	0.004	19.275	0.053	0.053	0.000	0.000	0.000	0.000
355	A	360	ALA	0	0.009	0.015	22.600	0.332	0.332	0.000	0.000	0.000	0.000
356	A	361	ILE	0	-0.079	-0.025	16.901	0.162	0.162	0.000	0.000	0.000	0.000
357	A	362	ALA	0	-0.028	-0.018	20.831	0.143	0.143	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.961	-0.980	22.140	-10.665	-10.665	0.000	0.000	0.000	0.000
359	A	364	ASP	-1	-0.842	-0.881	24.481	-11.550	-11.550	0.000	0.000	0.000	0.000
360	A	365	LYS	1	0.921	0.949	26.112	10.021	10.021	0.000	0.000	0.000	0.000
361	A	366	VAL	0	-0.012	0.007	25.668	-0.420	-0.420	0.000	0.000	0.000	0.000
362	A	367	PRO	0	0.005	-0.005	26.828	0.473	0.473	0.000	0.000	0.000	0.000
363	A	368	PRO	0	0.049	0.020	29.935	-0.211	-0.211	0.000	0.000	0.000	0.000
364	A	369	THR	0	-0.048	-0.009	32.106	-0.367	-0.367	0.000	0.000	0.000	0.000
365	A	370	ILE	0	-0.026	-0.033	33.591	0.262	0.262	0.000	0.000	0.000	0.000
366	A	371	ASN	0	-0.047	-0.055	36.948	0.088	0.088	0.000	0.000	0.000	0.000
367	A	372	LEU	0	-0.056	0.000	35.595	0.094	0.094	0.000	0.000	0.000	0.000
368	A	373	GLU	-1	-0.966	-0.973	39.105	-7.121	-7.121	0.000	0.000	0.000	0.000
369	A	374	ASN	0	-0.075	-0.052	42.329	0.127	0.127	0.000	0.000	0.000	0.000
370	A	375	PRO	0	0.057	0.039	37.644	0.007	0.007	0.000	0.000	0.000	0.000
371	A	376	ASP	-1	-0.831	-0.912	37.874	-8.040	-8.040	0.000	0.000	0.000	0.000
372	A	377	PRO	0	-0.031	-0.027	38.507	-0.133	-0.133	0.000	0.000	0.000	0.000
373	A	378	GLU	-1	-0.950	-0.979	35.270	-8.776	-8.776	0.000	0.000	0.000	0.000
374	A	379	CYS	0	-0.129	-0.045	33.435	-0.354	-0.354	0.000	0.000	0.000	0.000
375	A	380	ASP	-1	-0.728	-0.839	34.221	-9.177	-9.177	0.000	0.000	0.000	0.000
376	A	381	LEU	0	-0.011	-0.003	28.491	-0.070	-0.070	0.000	0.000	0.000	0.000
377	A	382	ASP	-1	-0.774	-0.860	31.538	-9.198	-9.198	0.000	0.000	0.000	0.000
378	A	383	TYR	0	-0.025	-0.047	30.460	-0.246	-0.246	0.000	0.000	0.000	0.000
379	A	384	VAL	0	-0.012	0.003	29.980	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	385	PRO	0	0.027	0.020	33.196	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	386	GLY	0	-0.010	-0.002	36.401	0.088	0.088	0.000	0.000	0.000	0.000
382	A	387	GLN	0	0.006	-0.004	36.775	0.069	0.069	0.000	0.000	0.000	0.000
383	A	388	SER	0	-0.033	-0.011	32.116	-0.143	-0.143	0.000	0.000	0.000	0.000
384	A	389	ARG	1	0.813	0.880	31.687	9.633	9.633	0.000	0.000	0.000	0.000
385	A	390	ALA	0	-0.022	-0.001	30.584	-0.319	-0.319	0.000	0.000	0.000	0.000
386	A	391	LEU	0	-0.035	-0.037	26.502	0.206	0.206	0.000	0.000	0.000	0.000
387	A	392	ILE	0	0.009	0.025	23.754	-0.113	-0.113	0.000	0.000	0.000	0.000
388	A	393	VAL	0	-0.015	-0.005	20.893	-0.216	-0.216	0.000	0.000	0.000	0.000
389	A	394	ASP	-1	-0.888	-0.956	19.111	-13.648	-13.648	0.000	0.000	0.000	0.000
390	A	395	VAL	0	-0.021	-0.019	15.813	-1.188	-1.188	0.000	0.000	0.000	0.000
391	A	396	ALA	0	0.009	0.006	17.163	0.891	0.891	0.000	0.000	0.000	0.000
392	A	397	LEU	0	-0.028	-0.020	16.018	-1.280	-1.280	0.000	0.000	0.000	0.000
393	A	398	SER	0	0.002	0.024	17.888	0.869	0.869	0.000	0.000	0.000	0.000
394	A	399	ASN	0	0.018	0.001	18.424	-1.816	-1.816	0.000	0.000	0.000	0.000
395	A	400	SER	0	0.007	0.016	19.390	0.450	0.450	0.000	0.000	0.000	0.000
396	A	401	PHE	0	0.004	0.009	20.087	-0.734	-0.734	0.000	0.000	0.000	0.000
397	A	402	GLY	0	-0.008	-0.013	22.193	0.666	0.666	0.000	0.000	0.000	0.000
398	A	403	PHE	0	-0.001	-0.026	24.040	-0.120	-0.120	0.000	0.000	0.000	0.000
399	A	404	GLY	0	0.034	0.008	24.646	-0.296	-0.296	0.000	0.000	0.000	0.000
400	A	405	GLY	0	-0.022	-0.003	23.769	-0.179	-0.179	0.000	0.000	0.000	0.000
401	A	406	HIS	0	-0.029	-0.017	19.035	-0.104	-0.104	0.000	0.000	0.000	0.000
402	A	407	ASN	0	-0.032	-0.020	19.027	0.885	0.885	0.000	0.000	0.000	0.000
403	A	408	VAL	0	0.004	-0.018	14.545	-1.206	-1.206	0.000	0.000	0.000	0.000
404	A	409	THR	0	-0.005	0.007	15.190	1.125	1.125	0.000	0.000	0.000	0.000
405	A	410	LEU	0	-0.055	-0.022	12.912	-2.087	-2.087	0.000	0.000	0.000	0.000
406	A	411	ALA	0	0.015	0.006	12.230	1.687	1.687	0.000	0.000	0.000	0.000
407	A	412	PHE	0	0.021	0.004	12.116	-1.982	-1.982	0.000	0.000	0.000	0.000
408	A	413	LYS	1	0.991	0.979	10.740	22.704	22.704	0.000	0.000	0.000	0.000
409	A	414	LYS	1	0.880	0.941	14.752	12.743	12.743	0.000	0.000	0.000	0.000
410	A	415	TYR	0	-0.014	-0.002	12.672	-1.245	-1.245	0.000	0.000	0.000	0.000
411	A	416	GLN	0	-0.016	-0.001	13.460	1.423	1.423	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)