FMO DATABASE

FMODB ID: 5JRYZ

Calculation Name: 1UF2-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UF2

Chain ID: P

ChEMBL ID:

UniProt ID: P22472

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	414
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6944573.415006
FMO2-HF: Nuclear repulsion	6782833.817956
FMO2-HF: Total energy	-161739.59705
FMO2-MP2: Total energy	-162208.412166

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(P:1:MET)

Summations of interaction energy for fragment #1(P:1:MET)

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.
-30.194	-42.414	53.055	-16.865	-23.967	-0.001

Interaction energy analysis for fragmet #1(P:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.041

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	P	3	ARG	1	0.905	0.935	3.643	-2.922	-1.465	0.002	-0.751	-0.708	0.003
4	P	4	GLN	0	0.093	0.040	6.336	-0.306	-0.306	0.000	0.000	0.000	0.000
5	P	5	MET	0	-0.064	-0.039	2.178	2.511	-5.908	18.591	-3.372	-6.800	-0.002
6	P	6	TRP	0	0.088	0.037	2.164	-7.701	-5.729	2.763	-2.053	-2.683	0.007
7	P	7	LEU	0	-0.004	0.002	5.671	0.176	0.176	0.000	0.000	0.000	0.000
8	P	8	ASP	-1	-0.833	-0.928	7.480	-0.578	-0.578	0.000	0.000	0.000	0.000
9	P	9	THR	0	-0.009	-0.014	6.929	-0.004	-0.004	0.000	0.000	0.000	0.000
10	P	10	SER	0	0.031	0.021	9.052	0.127	0.127	0.000	0.000	0.000	0.000
11	P	11	ALA	0	-0.020	-0.020	11.081	0.094	0.094	0.000	0.000	0.000	0.000
12	P	12	LEU	0	-0.016	0.004	11.497	0.054	0.054	0.000	0.000	0.000	0.000
13	P	13	LEU	0	0.049	0.010	12.074	0.097	0.097	0.000	0.000	0.000	0.000
14	P	14	GLU	-1	-0.761	-0.869	14.804	-0.163	-0.163	0.000	0.000	0.000	0.000
15	P	15	ALA	0	-0.069	-0.022	16.757	0.064	0.064	0.000	0.000	0.000	0.000
16	P	16	ILE	0	0.035	0.006	16.209	0.037	0.037	0.000	0.000	0.000	0.000
17	P	17	SER	0	-0.035	0.002	19.091	0.038	0.038	0.000	0.000	0.000	0.000
18	P	18	GLU	-1	-0.866	-0.950	20.909	-0.215	-0.215	0.000	0.000	0.000	0.000
19	P	19	TYR	0	-0.015	-0.026	22.339	0.024	0.024	0.000	0.000	0.000	0.000
20	P	20	VAL	0	-0.011	0.000	22.284	0.010	0.010	0.000	0.000	0.000	0.000
21	P	21	VAL	0	-0.086	-0.044	24.840	0.018	0.018	0.000	0.000	0.000	0.000
22	P	22	ARG	1	0.865	0.936	26.230	0.216	0.216	0.000	0.000	0.000	0.000
23	P	23	CYS	0	0.032	0.029	27.560	0.004	0.004	0.000	0.000	0.000	0.000
24	P	24	ASN	0	-0.052	-0.020	29.537	0.005	0.005	0.000	0.000	0.000	0.000
25	P	25	GLY	0	0.003	0.007	31.124	0.008	0.008	0.000	0.000	0.000	0.000
26	P	26	ASP	-1	-0.903	-0.935	32.750	-0.137	-0.137	0.000	0.000	0.000	0.000
27	P	27	THR	0	-0.086	-0.052	31.212	-0.008	-0.008	0.000	0.000	0.000	0.000
28	P	28	PHE	0	-0.019	-0.008	33.991	0.002	0.002	0.000	0.000	0.000	0.000
29	P	29	SER	0	0.028	-0.001	36.276	-0.005	-0.005	0.000	0.000	0.000	0.000
30	P	30	GLY	0	-0.020	0.001	37.629	-0.004	-0.004	0.000	0.000	0.000	0.000
31	P	31	LEU	0	-0.003	-0.007	36.175	0.004	0.004	0.000	0.000	0.000	0.000
32	P	32	THR	0	-0.002	0.020	31.219	-0.002	-0.002	0.000	0.000	0.000	0.000
33	P	33	THR	0	0.018	0.009	30.625	0.000	0.000	0.000	0.000	0.000	0.000
34	P	34	GLY	0	0.041	0.012	29.235	-0.014	-0.014	0.000	0.000	0.000	0.000
35	P	35	ASP	-1	-0.850	-0.938	26.872	-0.216	-0.216	0.000	0.000	0.000	0.000
36	P	36	PHE	0	0.042	-0.006	25.744	-0.028	-0.028	0.000	0.000	0.000	0.000
37	P	37	ASN	0	0.012	0.011	25.008	-0.027	-0.027	0.000	0.000	0.000	0.000
38	P	38	ALA	0	0.001	0.004	22.252	-0.030	-0.030	0.000	0.000	0.000	0.000
39	P	39	LEU	0	0.007	-0.003	21.149	-0.048	-0.048	0.000	0.000	0.000	0.000
40	P	40	SER	0	0.009	0.013	21.468	-0.025	-0.025	0.000	0.000	0.000	0.000
41	P	41	ASN	0	-0.052	-0.025	19.604	-0.040	-0.040	0.000	0.000	0.000	0.000
42	P	42	MET	0	-0.105	-0.048	16.886	-0.075	-0.075	0.000	0.000	0.000	0.000
43	P	43	PHE	0	0.007	0.001	16.231	-0.079	-0.079	0.000	0.000	0.000	0.000
44	P	44	THR	0	0.028	0.013	16.864	-0.057	-0.057	0.000	0.000	0.000	0.000
45	P	45	GLN	0	-0.060	-0.022	12.822	-0.137	-0.137	0.000	0.000	0.000	0.000
46	P	46	LEU	0	-0.002	0.001	12.013	-0.185	-0.185	0.000	0.000	0.000	0.000
47	P	47	SER	0	-0.019	0.009	10.868	-0.129	-0.129	0.000	0.000	0.000	0.000
48	P	55	SER	0	0.016	-0.006	24.535	-0.009	-0.009	0.000	0.000	0.000	0.000
49	P	56	ASP	-1	-0.786	-0.878	25.121	-0.268	-0.268	0.000	0.000	0.000	0.000
50	P	57	PRO	0	0.029	0.008	22.106	-0.028	-0.028	0.000	0.000	0.000	0.000
51	P	58	ARG	1	0.876	0.908	21.450	0.218	0.218	0.000	0.000	0.000	0.000
52	P	59	VAL	0	0.040	0.021	21.254	-0.017	-0.017	0.000	0.000	0.000	0.000
53	P	60	PRO	0	-0.009	0.014	17.589	-0.026	-0.026	0.000	0.000	0.000	0.000
54	P	61	LEU	0	0.025	0.003	16.522	-0.082	-0.082	0.000	0.000	0.000	0.000
55	P	62	GLN	0	0.018	0.017	16.999	0.002	0.002	0.000	0.000	0.000	0.000
56	P	63	THR	0	-0.055	-0.025	15.836	0.015	0.015	0.000	0.000	0.000	0.000
57	P	64	MET	0	-0.043	0.016	11.944	-0.048	-0.048	0.000	0.000	0.000	0.000
58	P	65	SER	0	0.014	-0.023	13.317	-0.010	-0.010	0.000	0.000	0.000	0.000
59	P	66	ASN	0	-0.024	-0.023	15.035	0.075	0.075	0.000	0.000	0.000	0.000
60	P	67	MET	0	-0.006	-0.004	12.046	0.004	0.004	0.000	0.000	0.000	0.000
61	P	68	PHE	0	0.016	-0.003	9.016	0.016	0.016	0.000	0.000	0.000	0.000
62	P	69	VAL	0	0.000	0.008	11.697	0.128	0.128	0.000	0.000	0.000	0.000
63	P	70	SER	0	-0.016	-0.014	14.081	0.084	0.084	0.000	0.000	0.000	0.000
64	P	71	PHE	0	0.001	-0.018	5.735	0.039	0.039	0.000	0.000	0.000	0.000
65	P	72	ILE	0	-0.079	-0.036	9.801	0.155	0.155	0.000	0.000	0.000	0.000
66	P	73	THR	0	0.006	0.007	11.885	0.050	0.050	0.000	0.000	0.000	0.000
67	P	74	SER	0	-0.011	0.001	13.384	0.030	0.030	0.000	0.000	0.000	0.000
68	P	75	THR	0	0.022	-0.015	12.606	0.045	0.045	0.000	0.000	0.000	0.000
69	P	76	ASP	-1	-0.919	-0.952	12.836	0.300	0.300	0.000	0.000	0.000	0.000
70	P	77	ARG	1	0.772	0.876	9.263	0.465	0.465	0.000	0.000	0.000	0.000
71	P	78	CYS	0	-0.026	-0.005	7.775	0.228	0.228	0.000	0.000	0.000	0.000
72	P	79	GLY	0	0.113	0.061	8.860	0.220	0.220	0.000	0.000	0.000	0.000
73	P	80	TYR	0	-0.082	-0.070	1.790	-8.569	-22.591	24.210	-6.225	-3.962	0.016
74	P	81	MET	0	0.000	0.006	5.475	0.125	0.125	0.000	0.000	0.000	0.000
75	P	82	LEU	0	-0.023	-0.020	7.786	-0.307	-0.307	0.000	0.000	0.000	0.000
76	P	83	ARG	1	0.987	0.996	10.560	-1.075	-1.075	0.000	0.000	0.000	0.000
77	P	84	LYS	1	1.037	1.011	11.358	-0.352	-0.352	0.000	0.000	0.000	0.000
78	P	85	THR	0	-0.016	0.001	9.635	-0.069	-0.069	0.000	0.000	0.000	0.000
79	P	86	TRP	0	-0.031	-0.009	4.296	-0.673	-0.396	-0.001	-0.101	-0.174	0.000
80	P	87	PHE	0	0.032	0.027	8.651	-0.068	-0.068	0.000	0.000	0.000	0.000
81	P	88	ASN	0	-0.074	-0.062	11.365	-0.155	-0.155	0.000	0.000	0.000	0.000
82	P	89	SER	0	0.003	0.001	10.852	-0.045	-0.045	0.000	0.000	0.000	0.000
83	P	90	ASP	-1	-0.828	-0.867	7.773	0.795	0.795	0.000	0.000	0.000	0.000
84	P	91	THR	0	-0.042	-0.027	7.887	0.069	0.069	0.000	0.000	0.000	0.000
85	P	92	LYS	1	0.935	0.953	4.248	-2.048	-1.745	0.002	-0.065	-0.240	0.000
86	P	93	PRO	0	0.006	0.010	2.251	-1.191	-0.586	1.546	-0.809	-1.342	-0.002
87	P	94	THR	0	0.012	0.018	4.569	0.335	0.736	0.000	-0.047	-0.353	0.000
88	P	95	VAL	0	-0.022	-0.013	4.088	-0.457	-0.260	0.000	-0.029	-0.169	0.000
89	P	96	SER	0	0.003	0.001	5.052	-0.536	-0.386	-0.001	-0.005	-0.143	0.000
90	P	97	ASP	-1	-0.737	-0.851	5.977	-0.461	-0.461	0.000	0.000	0.000	0.000
91	P	98	ASP	-1	-0.839	-0.916	7.067	-1.523	-1.523	0.000	0.000	0.000	0.000
92	P	99	PHE	0	-0.040	-0.009	6.181	-0.358	-0.358	0.000	0.000	0.000	0.000
93	P	100	ILE	0	-0.013	-0.020	2.231	-2.444	-2.042	4.228	-1.364	-3.267	-0.007
94	P	101	THR	0	-0.026	-0.007	3.867	-2.426	-2.056	0.003	-0.120	-0.252	-0.001
95	P	102	THR	0	-0.023	-0.004	5.304	-0.147	-0.099	-0.001	0.001	-0.048	0.000
96	P	103	TYR	0	-0.003	-0.019	7.269	0.242	0.242	0.000	0.000	0.000	0.000
97	P	104	ILE	0	-0.066	-0.010	2.106	-0.993	0.115	1.228	-0.653	-1.683	-0.005
98	P	105	ARG	1	0.941	0.966	2.800	-3.066	-0.647	0.385	-1.197	-1.606	-0.011
99	P	106	PRO	0	-0.038	-0.026	2.835	0.349	0.861	0.100	-0.075	-0.537	0.001
100	P	107	ARG	1	0.902	0.959	5.969	1.801	1.801	0.000	0.000	0.000	0.000
101	P	108	LEU	0	-0.042	0.001	9.366	0.123	0.123	0.000	0.000	0.000	0.000
102	P	109	GLN	0	0.009	0.014	11.671	0.063	0.063	0.000	0.000	0.000	0.000
103	P	110	VAL	0	0.014	0.046	12.927	0.041	0.041	0.000	0.000	0.000	0.000
104	P	111	PRO	0	0.033	-0.025	15.061	-0.008	-0.008	0.000	0.000	0.000	0.000
105	P	112	MET	0	0.049	0.018	17.687	0.013	0.013	0.000	0.000	0.000	0.000
106	P	113	SER	0	0.017	0.003	15.716	-0.005	-0.005	0.000	0.000	0.000	0.000
107	P	114	ASP	-1	-0.854	-0.926	16.971	0.031	0.031	0.000	0.000	0.000	0.000
108	P	115	THR	0	-0.030	-0.024	18.740	0.005	0.005	0.000	0.000	0.000	0.000
109	P	116	VAL	0	0.032	0.024	21.040	0.007	0.007	0.000	0.000	0.000	0.000
110	P	117	ARG	1	0.914	0.952	18.091	0.004	0.004	0.000	0.000	0.000	0.000
111	P	118	GLN	0	-0.067	-0.040	21.640	0.012	0.012	0.000	0.000	0.000	0.000
112	P	119	LEU	0	0.025	-0.002	24.042	0.004	0.004	0.000	0.000	0.000	0.000
113	P	120	ASN	0	-0.016	0.007	24.383	-0.002	-0.002	0.000	0.000	0.000	0.000
114	P	121	ASN	0	-0.036	-0.013	23.553	-0.006	-0.006	0.000	0.000	0.000	0.000
115	P	122	LEU	0	0.058	0.014	27.139	0.006	0.006	0.000	0.000	0.000	0.000
116	P	123	SER	0	-0.104	-0.038	28.909	-0.003	-0.003	0.000	0.000	0.000	0.000
117	P	124	LEU	0	0.029	-0.004	31.255	0.002	0.002	0.000	0.000	0.000	0.000
118	P	125	GLN	0	-0.028	-0.003	32.951	0.007	0.007	0.000	0.000	0.000	0.000
119	P	126	PRO	0	0.010	0.020	27.877	-0.010	-0.010	0.000	0.000	0.000	0.000
120	P	127	SER	0	0.001	-0.009	25.820	0.004	0.004	0.000	0.000	0.000	0.000
121	P	128	ALA	0	0.058	0.020	28.009	0.007	0.007	0.000	0.000	0.000	0.000
122	P	129	LYS	1	0.908	0.959	26.761	0.064	0.064	0.000	0.000	0.000	0.000
123	P	130	PRO	0	0.004	0.025	22.843	-0.019	-0.019	0.000	0.000	0.000	0.000
124	P	131	LYS	1	0.947	0.964	18.719	0.285	0.285	0.000	0.000	0.000	0.000
125	P	132	LEU	0	-0.014	-0.025	16.339	0.032	0.032	0.000	0.000	0.000	0.000
126	P	133	TYR	0	0.006	-0.002	12.444	0.071	0.071	0.000	0.000	0.000	0.000
127	P	134	GLU	-1	-0.858	-0.907	16.061	-0.012	-0.012	0.000	0.000	0.000	0.000
128	P	135	ARG	1	0.928	0.965	18.859	0.071	0.071	0.000	0.000	0.000	0.000
129	P	136	GLN	0	-0.039	-0.019	12.159	-0.006	-0.006	0.000	0.000	0.000	0.000
130	P	137	ASN	0	-0.017	-0.020	14.371	0.095	0.095	0.000	0.000	0.000	0.000
131	P	138	ALA	0	-0.014	0.022	16.043	0.035	0.035	0.000	0.000	0.000	0.000
132	P	139	ILE	0	0.025	0.014	16.997	0.032	0.032	0.000	0.000	0.000	0.000
133	P	140	MET	0	-0.052	-0.011	9.915	0.040	0.040	0.000	0.000	0.000	0.000
134	P	141	LYS	1	0.838	0.919	11.533	-0.106	-0.106	0.000	0.000	0.000	0.000
135	P	142	GLY	0	0.023	0.027	16.327	-0.004	-0.004	0.000	0.000	0.000	0.000
136	P	143	LEU	0	-0.056	-0.031	16.688	-0.012	-0.012	0.000	0.000	0.000	0.000
137	P	144	ASP	-1	-0.856	-0.943	20.471	0.060	0.060	0.000	0.000	0.000	0.000
138	P	145	ILE	0	-0.040	0.003	22.526	-0.009	-0.009	0.000	0.000	0.000	0.000
139	P	146	PRO	0	-0.021	-0.011	24.500	0.006	0.006	0.000	0.000	0.000	0.000
140	P	147	TYR	0	0.036	0.004	27.159	0.005	0.005	0.000	0.000	0.000	0.000
141	P	148	SER	0	0.011	0.000	30.609	0.005	0.005	0.000	0.000	0.000	0.000
142	P	149	GLH	0	-0.100	-0.063	25.042	-0.002	-0.002	0.000	0.000	0.000	0.000
143	P	150	PRO	0	-0.006	0.004	30.179	0.008	0.008	0.000	0.000	0.000	0.000
144	P	151	ILE	0	-0.026	-0.027	28.541	-0.002	-0.002	0.000	0.000	0.000	0.000
145	P	152	GLU	-1	-0.863	-0.928	31.529	-0.012	-0.012	0.000	0.000	0.000	0.000
146	P	153	PRO	0	0.018	0.011	32.717	0.006	0.006	0.000	0.000	0.000	0.000
147	P	154	CYS	0	-0.073	-0.039	34.145	0.006	0.006	0.000	0.000	0.000	0.000
148	P	155	LYS	1	0.871	0.917	27.817	0.011	0.011	0.000	0.000	0.000	0.000
149	P	156	LEU	0	-0.010	-0.017	29.696	0.009	0.009	0.000	0.000	0.000	0.000
150	P	157	PHE	0	-0.034	0.002	31.375	0.009	0.009	0.000	0.000	0.000	0.000
151	P	158	ARG	1	0.865	0.940	26.753	-0.075	-0.075	0.000	0.000	0.000	0.000
152	P	159	SER	0	-0.070	-0.063	33.241	-0.004	-0.004	0.000	0.000	0.000	0.000
153	P	160	VAL	0	-0.049	-0.026	35.846	0.006	0.006	0.000	0.000	0.000	0.000
154	P	161	ALA	0	0.015	0.002	38.529	-0.002	-0.002	0.000	0.000	0.000	0.000
155	P	162	GLY	0	-0.014	0.006	41.484	-0.002	-0.002	0.000	0.000	0.000	0.000
156	P	163	GLN	0	0.039	0.022	40.674	-0.003	-0.003	0.000	0.000	0.000	0.000
157	P	164	THR	0	0.059	0.028	39.129	0.002	0.002	0.000	0.000	0.000	0.000
158	P	165	GLY	0	0.036	0.018	38.102	0.005	0.005	0.000	0.000	0.000	0.000
159	P	166	ASN	0	0.048	0.024	37.080	-0.003	-0.003	0.000	0.000	0.000	0.000
160	P	167	ILE	0	0.041	0.018	37.433	-0.002	-0.002	0.000	0.000	0.000	0.000
161	P	168	PRO	0	0.008	-0.008	38.717	-0.002	-0.002	0.000	0.000	0.000	0.000
162	P	169	MET	0	0.005	0.012	41.933	-0.001	-0.001	0.000	0.000	0.000	0.000
163	P	170	MET	0	-0.013	0.019	42.349	-0.002	-0.002	0.000	0.000	0.000	0.000
164	P	171	GLY	0	0.030	0.014	45.457	-0.002	-0.002	0.000	0.000	0.000	0.000
165	P	172	ILE	0	0.015	0.002	46.821	-0.001	-0.001	0.000	0.000	0.000	0.000
166	P	173	LEU	0	-0.032	-0.028	46.616	-0.001	-0.001	0.000	0.000	0.000	0.000
167	P	174	ALA	0	0.010	0.021	49.862	-0.002	-0.002	0.000	0.000	0.000	0.000
168	P	175	THR	0	-0.047	-0.014	51.644	-0.001	-0.001	0.000	0.000	0.000	0.000
169	P	176	PRO	0	-0.021	-0.017	54.126	0.001	0.001	0.000	0.000	0.000	0.000
170	P	177	PRO	0	-0.031	-0.006	55.710	0.001	0.001	0.000	0.000	0.000	0.000
171	P	178	ALA	0	-0.003	0.004	57.318	-0.001	-0.001	0.000	0.000	0.000	0.000
172	P	179	ALA	0	0.029	0.001	58.607	-0.001	-0.001	0.000	0.000	0.000	0.000
173	P	180	GLN	0	-0.006	-0.009	57.000	-0.001	-0.001	0.000	0.000	0.000	0.000
174	P	181	GLN	0	-0.031	-0.001	52.513	0.002	0.002	0.000	0.000	0.000	0.000
175	P	182	GLN	0	0.020	0.000	49.771	-0.001	-0.001	0.000	0.000	0.000	0.000
176	P	183	PRO	0	-0.007	0.008	48.449	-0.001	-0.001	0.000	0.000	0.000	0.000
177	P	184	PHE	0	-0.014	-0.009	45.963	0.002	0.002	0.000	0.000	0.000	0.000
178	P	185	PHE	0	0.027	-0.003	40.762	-0.002	-0.002	0.000	0.000	0.000	0.000
179	P	186	VAL	0	0.004	0.018	41.124	0.003	0.003	0.000	0.000	0.000	0.000
180	P	187	ALA	0	0.013	-0.007	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
181	P	188	GLU	-1	-0.753	-0.836	38.634	0.005	0.005	0.000	0.000	0.000	0.000
182	P	189	ARG	1	0.908	0.920	32.603	0.012	0.012	0.000	0.000	0.000	0.000
183	P	190	ARG	1	0.903	0.944	36.644	0.018	0.018	0.000	0.000	0.000	0.000
184	P	191	ARG	1	0.863	0.927	39.200	-0.003	-0.003	0.000	0.000	0.000	0.000
185	P	192	ILE	0	-0.018	0.000	38.768	0.002	0.002	0.000	0.000	0.000	0.000
186	P	193	LEU	0	-0.013	0.003	42.042	-0.002	-0.002	0.000	0.000	0.000	0.000
187	P	194	PHE	0	0.010	-0.002	44.455	0.003	0.003	0.000	0.000	0.000	0.000
188	P	195	GLY	0	0.019	0.017	46.991	-0.003	-0.003	0.000	0.000	0.000	0.000
189	P	196	ILE	0	0.002	0.000	50.500	0.003	0.003	0.000	0.000	0.000	0.000
190	P	197	ARG	1	0.906	0.972	51.045	-0.023	-0.023	0.000	0.000	0.000	0.000
191	P	198	SER	0	0.002	-0.025	54.715	0.002	0.002	0.000	0.000	0.000	0.000
192	P	199	ASN	0	0.006	0.015	58.352	0.000	0.000	0.000	0.000	0.000	0.000
193	P	200	ALA	0	-0.014	-0.009	61.439	-0.001	-0.001	0.000	0.000	0.000	0.000
194	P	201	ALA	0	-0.011	-0.008	62.196	0.001	0.001	0.000	0.000	0.000	0.000
195	P	202	ILE	0	0.021	0.038	57.425	0.001	0.001	0.000	0.000	0.000	0.000
196	P	203	PRO	0	0.001	0.004	61.636	-0.001	-0.001	0.000	0.000	0.000	0.000
197	P	204	ALA	0	0.041	0.073	61.642	0.001	0.001	0.000	0.000	0.000	0.000
198	P	205	GLY	0	0.037	0.025	61.426	0.001	0.001	0.000	0.000	0.000	0.000
199	P	206	ALA	0	0.006	-0.003	56.880	0.000	0.000	0.000	0.000	0.000	0.000
200	P	207	TYR	0	-0.080	-0.105	54.472	0.001	0.001	0.000	0.000	0.000	0.000
201	P	208	GLN	0	-0.032	-0.007	50.631	0.001	0.001	0.000	0.000	0.000	0.000
202	P	209	PHE	0	-0.040	-0.015	47.420	0.000	0.000	0.000	0.000	0.000	0.000
203	P	210	VAL	0	-0.005	-0.005	44.512	0.000	0.000	0.000	0.000	0.000	0.000
204	P	211	VAL	0	0.002	0.006	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
205	P	212	PRO	0	-0.043	0.001	38.754	0.005	0.005	0.000	0.000	0.000	0.000
206	P	213	ALA	0	0.078	0.008	35.409	-0.001	-0.001	0.000	0.000	0.000	0.000
207	P	214	TRP	0	-0.032	-0.001	33.561	0.002	0.002	0.000	0.000	0.000	0.000
208	P	215	ALA	0	0.041	0.014	34.065	-0.002	-0.002	0.000	0.000	0.000	0.000
209	P	216	SER	0	-0.055	-0.012	36.052	-0.002	-0.002	0.000	0.000	0.000	0.000
210	P	217	VAL	0	-0.017	-0.022	31.722	0.002	0.002	0.000	0.000	0.000	0.000
211	P	218	LEU	0	-0.034	0.000	33.914	-0.004	-0.004	0.000	0.000	0.000	0.000
212	P	219	SER	0	-0.007	0.005	35.979	0.002	0.002	0.000	0.000	0.000	0.000
213	P	220	VAL	0	0.009	0.024	37.660	-0.003	-0.003	0.000	0.000	0.000	0.000
214	P	221	THR	0	0.057	0.015	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
215	P	222	GLY	0	-0.024	-0.013	41.642	-0.002	-0.002	0.000	0.000	0.000	0.000
216	P	223	ALA	0	-0.024	-0.017	43.369	-0.001	-0.001	0.000	0.000	0.000	0.000
217	P	224	TYR	0	0.022	0.022	45.121	-0.001	-0.001	0.000	0.000	0.000	0.000
218	P	225	VAL	0	0.003	-0.007	47.424	0.001	0.001	0.000	0.000	0.000	0.000
219	P	226	TYR	0	-0.018	-0.008	47.482	0.000	0.000	0.000	0.000	0.000	0.000
220	P	227	PHE	0	0.010	0.005	51.148	0.002	0.002	0.000	0.000	0.000	0.000
221	P	228	THR	0	0.000	0.000	48.846	-0.002	-0.002	0.000	0.000	0.000	0.000
222	P	229	ASN	0	0.006	-0.013	52.278	0.001	0.001	0.000	0.000	0.000	0.000
223	P	230	SER	0	-0.026	-0.010	48.734	0.000	0.000	0.000	0.000	0.000	0.000
224	P	231	PHE	0	0.036	0.006	41.132	0.000	0.000	0.000	0.000	0.000	0.000
225	P	232	PHE	0	-0.033	-0.046	37.916	0.000	0.000	0.000	0.000	0.000	0.000
226	P	233	GLY	0	-0.016	0.007	43.763	-0.001	-0.001	0.000	0.000	0.000	0.000
227	P	234	THR	0	-0.008	-0.003	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
228	P	235	ILE	0	-0.007	-0.006	48.513	0.001	0.001	0.000	0.000	0.000	0.000
229	P	236	ILE	0	-0.040	-0.004	48.398	0.002	0.002	0.000	0.000	0.000	0.000
230	P	237	ALA	0	0.030	0.009	51.966	-0.001	-0.001	0.000	0.000	0.000	0.000
231	P	238	GLY	0	0.012	-0.015	54.516	0.002	0.002	0.000	0.000	0.000	0.000
232	P	239	VAL	0	-0.023	0.005	53.038	0.001	0.001	0.000	0.000	0.000	0.000
233	P	240	THR	0	-0.066	-0.018	56.435	-0.001	-0.001	0.000	0.000	0.000	0.000
234	P	241	ALA	0	0.014	0.002	55.698	0.001	0.001	0.000	0.000	0.000	0.000
235	P	242	THR	0	-0.019	-0.010	57.450	-0.001	-0.001	0.000	0.000	0.000	0.000
236	P	243	ALA	0	-0.026	-0.033	60.746	0.001	0.001	0.000	0.000	0.000	0.000
237	P	244	THR	0	-0.003	0.020	62.669	-0.001	-0.001	0.000	0.000	0.000	0.000
238	P	245	ALA	0	-0.007	-0.010	64.669	0.000	0.000	0.000	0.000	0.000	0.000
239	P	246	ALA	0	-0.024	-0.017	65.911	0.000	0.000	0.000	0.000	0.000	0.000
240	P	247	ASP	-1	-0.894	-0.945	63.758	0.007	0.007	0.000	0.000	0.000	0.000
241	P	248	ALA	0	0.033	0.027	64.613	0.000	0.000	0.000	0.000	0.000	0.000
242	P	249	ALA	0	0.005	-0.010	60.282	0.000	0.000	0.000	0.000	0.000	0.000
243	P	250	THR	0	-0.018	0.001	55.826	0.001	0.001	0.000	0.000	0.000	0.000
244	P	251	THR	0	-0.031	-0.012	55.104	-0.001	-0.001	0.000	0.000	0.000	0.000
245	P	252	PHE	0	0.038	0.014	47.475	0.001	0.001	0.000	0.000	0.000	0.000
246	P	253	THR	0	0.035	0.023	50.831	-0.001	-0.001	0.000	0.000	0.000	0.000
247	P	254	VAL	0	0.068	0.015	44.476	0.002	0.002	0.000	0.000	0.000	0.000
248	P	255	PRO	0	-0.015	-0.003	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
249	P	256	THR	0	-0.050	-0.018	42.131	0.001	0.001	0.000	0.000	0.000	0.000
250	P	257	ASP	-1	-0.883	-0.948	45.247	0.013	0.013	0.000	0.000	0.000	0.000
251	P	258	ALA	0	-0.032	-0.003	48.162	0.001	0.001	0.000	0.000	0.000	0.000
252	P	259	ASN	0	-0.075	-0.033	51.306	-0.001	-0.001	0.000	0.000	0.000	0.000
253	P	260	ASN	0	-0.007	-0.006	51.738	0.000	0.000	0.000	0.000	0.000	0.000
254	P	261	LEU	0	0.007	0.006	47.910	-0.002	-0.002	0.000	0.000	0.000	0.000
255	P	262	PRO	0	-0.016	-0.014	52.013	0.001	0.001	0.000	0.000	0.000	0.000
256	P	263	VAL	0	-0.010	-0.007	52.166	0.000	0.000	0.000	0.000	0.000	0.000
257	P	264	GLN	0	0.005	-0.011	53.619	0.000	0.000	0.000	0.000	0.000	0.000
258	P	265	THR	0	0.010	0.006	54.265	-0.001	-0.001	0.000	0.000	0.000	0.000
259	P	266	ASP	-1	-0.918	-0.951	53.477	-0.006	-0.006	0.000	0.000	0.000	0.000
260	P	267	SER	0	-0.051	-0.034	52.763	-0.001	-0.001	0.000	0.000	0.000	0.000
261	P	268	ARG	1	0.918	0.967	44.377	0.015	0.015	0.000	0.000	0.000	0.000
262	P	269	LEU	0	0.005	-0.001	47.313	0.000	0.000	0.000	0.000	0.000	0.000
263	P	270	SER	0	-0.009	-0.021	43.235	-0.003	-0.003	0.000	0.000	0.000	0.000
264	P	271	PHE	0	0.028	0.027	43.130	0.001	0.001	0.000	0.000	0.000	0.000
265	P	272	SER	0	0.053	0.019	38.909	0.000	0.000	0.000	0.000	0.000	0.000
266	P	273	LEU	0	-0.012	0.000	39.435	0.001	0.001	0.000	0.000	0.000	0.000
267	P	274	GLY	0	0.031	0.000	38.609	0.004	0.004	0.000	0.000	0.000	0.000
268	P	275	GLY	0	-0.008	-0.012	39.478	-0.002	-0.002	0.000	0.000	0.000	0.000
269	P	276	GLY	0	-0.011	-0.009	41.869	0.002	0.002	0.000	0.000	0.000	0.000
270	P	277	ASN	0	-0.009	0.000	43.470	0.002	0.002	0.000	0.000	0.000	0.000
271	P	278	ILE	0	0.014	0.017	45.426	-0.001	-0.001	0.000	0.000	0.000	0.000
272	P	279	ASN	0	-0.001	-0.018	47.992	0.002	0.002	0.000	0.000	0.000	0.000
273	P	280	LEU	0	-0.017	-0.007	51.802	-0.002	-0.002	0.000	0.000	0.000	0.000
274	P	281	GLU	-1	-0.927	-0.972	53.358	0.019	0.019	0.000	0.000	0.000	0.000
275	P	282	LEU	0	-0.032	-0.015	56.518	-0.002	-0.002	0.000	0.000	0.000	0.000
276	P	283	GLY	0	0.052	0.033	58.741	0.000	0.000	0.000	0.000	0.000	0.000
277	P	284	VAL	0	-0.015	-0.013	61.622	0.000	0.000	0.000	0.000	0.000	0.000
278	P	285	ALA	0	-0.017	-0.005	61.825	0.001	0.001	0.000	0.000	0.000	0.000
279	P	286	LYS	1	0.956	0.984	58.482	-0.010	-0.010	0.000	0.000	0.000	0.000
280	P	287	THR	0	-0.014	0.006	60.636	0.001	0.001	0.000	0.000	0.000	0.000
281	P	288	GLY	0	0.045	0.027	57.313	0.000	0.000	0.000	0.000	0.000	0.000
282	P	289	PHE	0	0.012	-0.023	52.555	-0.002	-0.002	0.000	0.000	0.000	0.000
283	P	290	CYS	0	-0.021	-0.014	49.492	0.002	0.002	0.000	0.000	0.000	0.000
284	P	291	VAL	0	0.025	0.019	48.950	-0.002	-0.002	0.000	0.000	0.000	0.000
285	P	292	ALA	0	-0.001	-0.011	46.878	0.002	0.002	0.000	0.000	0.000	0.000
286	P	293	ILE	0	0.019	0.012	43.223	-0.001	-0.001	0.000	0.000	0.000	0.000
287	P	294	GLU	-1	-0.868	-0.944	43.139	-0.006	-0.006	0.000	0.000	0.000	0.000
288	P	295	GLY	0	0.051	0.020	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
289	P	296	GLU	-1	-0.906	-0.929	36.658	-0.024	-0.024	0.000	0.000	0.000	0.000
290	P	297	PHE	0	-0.027	-0.023	35.804	0.004	0.004	0.000	0.000	0.000	0.000
291	P	298	THR	0	-0.005	-0.001	33.127	-0.001	-0.001	0.000	0.000	0.000	0.000
292	P	299	ILE	0	-0.025	-0.021	28.341	0.007	0.007	0.000	0.000	0.000	0.000
293	P	300	LEU	0	-0.016	-0.014	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
294	P	301	ALA	0	0.041	0.022	30.529	0.003	0.003	0.000	0.000	0.000	0.000
295	P	302	ASN	0	-0.052	-0.023	27.806	0.001	0.001	0.000	0.000	0.000	0.000
296	P	303	ARG	1	0.941	0.973	28.987	-0.053	-0.053	0.000	0.000	0.000	0.000
297	P	304	SER	0	0.045	0.018	25.542	0.005	0.005	0.000	0.000	0.000	0.000
298	P	305	GLN	0	0.006	-0.004	23.171	-0.001	-0.001	0.000	0.000	0.000	0.000
299	P	306	ALA	0	-0.031	-0.014	25.391	0.014	0.014	0.000	0.000	0.000	0.000
300	P	307	TYR	0	-0.045	-0.053	25.354	0.009	0.009	0.000	0.000	0.000	0.000
301	P	308	TYR	0	0.060	0.021	21.425	0.003	0.003	0.000	0.000	0.000	0.000
302	P	309	THR	0	-0.041	-0.011	21.523	0.026	0.026	0.000	0.000	0.000	0.000
303	P	310	LEU	0	-0.032	-0.023	22.405	0.013	0.013	0.000	0.000	0.000	0.000
304	P	311	ASN	0	-0.005	-0.004	25.339	0.014	0.014	0.000	0.000	0.000	0.000
305	P	312	SER	0	-0.019	0.002	27.702	-0.001	-0.001	0.000	0.000	0.000	0.000
306	P	313	ILE	0	-0.003	0.000	27.206	-0.009	-0.009	0.000	0.000	0.000	0.000
307	P	314	THR	0	0.004	-0.008	30.892	0.005	0.005	0.000	0.000	0.000	0.000
308	P	315	GLN	0	-0.007	0.012	33.898	-0.004	-0.004	0.000	0.000	0.000	0.000
309	P	316	THR	0	-0.048	-0.015	32.088	0.012	0.012	0.000	0.000	0.000	0.000
310	P	317	PRO	0	0.046	0.014	33.226	-0.002	-0.002	0.000	0.000	0.000	0.000
311	P	318	THR	0	0.015	0.003	30.153	-0.006	-0.006	0.000	0.000	0.000	0.000
312	P	319	SER	0	-0.061	-0.025	31.977	-0.001	-0.001	0.000	0.000	0.000	0.000
313	P	320	ILE	0	-0.017	-0.021	25.118	0.004	0.004	0.000	0.000	0.000	0.000
314	P	321	ASP	-1	-0.727	-0.832	26.647	0.050	0.050	0.000	0.000	0.000	0.000
315	P	322	ASP	-1	-0.780	-0.913	23.720	0.034	0.034	0.000	0.000	0.000	0.000
316	P	323	PHE	0	-0.045	-0.021	21.169	0.004	0.004	0.000	0.000	0.000	0.000
317	P	324	ASP	-1	-0.781	-0.885	22.172	-0.020	-0.020	0.000	0.000	0.000	0.000
318	P	325	VAL	0	-0.032	0.001	18.454	-0.019	-0.019	0.000	0.000	0.000	0.000
319	P	326	SER	0	-0.056	-0.044	21.233	-0.022	-0.022	0.000	0.000	0.000	0.000
320	P	327	ASP	-1	-0.899	-0.942	24.114	-0.048	-0.048	0.000	0.000	0.000	0.000
321	P	328	PHE	0	-0.079	-0.053	19.904	-0.019	-0.019	0.000	0.000	0.000	0.000
322	P	329	LEU	0	-0.031	-0.016	18.387	-0.025	-0.025	0.000	0.000	0.000	0.000
323	P	330	THR	0	0.023	0.019	21.409	-0.008	-0.008	0.000	0.000	0.000	0.000
324	P	331	THR	0	0.024	0.007	21.606	-0.007	-0.007	0.000	0.000	0.000	0.000
325	P	332	PHE	0	0.038	0.027	17.933	-0.007	-0.007	0.000	0.000	0.000	0.000
326	P	333	LEU	0	0.013	0.005	20.983	0.003	0.003	0.000	0.000	0.000	0.000
327	P	334	SER	0	-0.025	-0.019	23.693	0.007	0.007	0.000	0.000	0.000	0.000
328	P	335	GLN	0	-0.058	-0.008	21.984	0.016	0.016	0.000	0.000	0.000	0.000
329	P	336	LEU	0	-0.018	-0.009	20.162	0.002	0.002	0.000	0.000	0.000	0.000
330	P	337	ARG	1	0.939	0.960	23.956	0.052	0.052	0.000	0.000	0.000	0.000
331	P	338	ALA	0	-0.023	0.007	27.236	0.006	0.006	0.000	0.000	0.000	0.000
332	P	339	CYS	0	-0.086	-0.043	24.671	-0.008	-0.008	0.000	0.000	0.000	0.000
333	P	340	GLY	0	0.042	0.030	26.736	-0.002	-0.002	0.000	0.000	0.000	0.000
334	P	341	GLN	0	0.016	-0.008	21.782	0.018	0.018	0.000	0.000	0.000	0.000
335	P	342	TYR	0	-0.064	-0.017	23.843	0.013	0.013	0.000	0.000	0.000	0.000
336	P	343	GLU	-1	-0.870	-0.940	24.819	-0.017	-0.017	0.000	0.000	0.000	0.000
337	P	344	ILE	0	0.040	0.019	21.991	0.012	0.012	0.000	0.000	0.000	0.000
338	P	345	PHE	0	0.010	-0.014	16.106	0.012	0.012	0.000	0.000	0.000	0.000
339	P	346	SER	0	-0.014	-0.012	20.561	0.024	0.024	0.000	0.000	0.000	0.000
340	P	347	ASP	-1	-0.866	-0.923	22.377	0.066	0.066	0.000	0.000	0.000	0.000
341	P	348	ALA	0	-0.004	-0.003	18.257	0.024	0.024	0.000	0.000	0.000	0.000
342	P	349	MET	0	-0.032	-0.016	15.022	0.048	0.048	0.000	0.000	0.000	0.000
343	P	350	ASP	-1	-0.887	-0.941	19.050	0.139	0.139	0.000	0.000	0.000	0.000
344	P	351	GLN	0	0.018	0.017	18.922	0.013	0.013	0.000	0.000	0.000	0.000
345	P	352	LEU	0	-0.015	0.000	12.581	0.056	0.056	0.000	0.000	0.000	0.000
346	P	353	THR	0	-0.024	-0.038	16.492	0.051	0.051	0.000	0.000	0.000	0.000
347	P	354	ASN	0	0.007	0.001	18.632	0.027	0.027	0.000	0.000	0.000	0.000
348	P	355	SER	0	0.002	-0.002	16.165	0.021	0.021	0.000	0.000	0.000	0.000
349	P	356	LEU	0	-0.037	0.001	13.638	0.051	0.051	0.000	0.000	0.000	0.000
350	P	357	ILE	0	-0.022	-0.033	16.487	0.014	0.014	0.000	0.000	0.000	0.000
351	P	358	THR	0	-0.024	0.003	19.235	-0.013	-0.013	0.000	0.000	0.000	0.000
352	P	359	ASN	0	-0.012	-0.006	14.786	-0.030	-0.030	0.000	0.000	0.000	0.000
353	P	360	TYR	0	-0.122	-0.064	14.720	0.022	0.022	0.000	0.000	0.000	0.000
354	P	361	MET	0	-0.044	-0.028	19.236	-0.036	-0.036	0.000	0.000	0.000	0.000
355	P	362	ASP	-1	-0.926	-0.930	22.626	0.285	0.285	0.000	0.000	0.000	0.000
356	P	363	PRO	0	0.006	-0.008	24.166	-0.017	-0.017	0.000	0.000	0.000	0.000
357	P	364	PRO	0	-0.022	-0.036	21.066	-0.005	-0.005	0.000	0.000	0.000	0.000
358	P	365	ALA	0	-0.008	0.009	22.774	-0.010	-0.010	0.000	0.000	0.000	0.000
359	P	366	ILE	0	-0.007	0.005	23.862	0.005	0.005	0.000	0.000	0.000	0.000
360	P	367	PRO	0	0.000	0.010	25.129	-0.014	-0.014	0.000	0.000	0.000	0.000
361	P	368	ALA	0	0.026	0.002	28.087	-0.007	-0.007	0.000	0.000	0.000	0.000
362	P	369	GLY	0	-0.002	-0.010	31.534	0.000	0.000	0.000	0.000	0.000	0.000
363	P	370	LEU	0	-0.038	-0.010	24.855	-0.004	-0.004	0.000	0.000	0.000	0.000
364	P	371	ALA	0	0.043	0.016	29.438	0.000	0.000	0.000	0.000	0.000	0.000
365	P	372	PHE	0	-0.030	-0.015	23.360	-0.003	-0.003	0.000	0.000	0.000	0.000
366	P	373	THR	0	0.029	0.016	28.731	-0.005	-0.005	0.000	0.000	0.000	0.000
367	P	374	SER	0	-0.005	-0.013	27.849	-0.006	-0.006	0.000	0.000	0.000	0.000
368	P	375	PRO	0	0.068	0.043	25.553	0.014	0.014	0.000	0.000	0.000	0.000
369	P	376	TRP	0	0.075	0.021	18.185	-0.001	-0.001	0.000	0.000	0.000	0.000
370	P	377	PHE	0	0.012	0.011	21.358	0.008	0.008	0.000	0.000	0.000	0.000
371	P	378	ARG	1	0.819	0.890	22.838	-0.041	-0.041	0.000	0.000	0.000	0.000
372	P	379	PHE	0	0.011	0.007	18.641	0.002	0.002	0.000	0.000	0.000	0.000
373	P	380	SER	0	0.004	0.033	23.548	0.010	0.010	0.000	0.000	0.000	0.000
374	P	381	GLU	-1	-0.831	-0.900	26.534	0.049	0.049	0.000	0.000	0.000	0.000
375	P	382	ARG	1	0.874	0.923	21.898	-0.110	-0.110	0.000	0.000	0.000	0.000
376	P	383	ALA	0	0.047	0.034	23.789	0.017	0.017	0.000	0.000	0.000	0.000
377	P	384	ARG	1	0.979	0.980	24.957	-0.066	-0.066	0.000	0.000	0.000	0.000
378	P	385	THR	0	-0.076	-0.030	27.326	-0.001	-0.001	0.000	0.000	0.000	0.000
379	P	386	ILE	0	0.038	0.012	21.961	0.004	0.004	0.000	0.000	0.000	0.000
380	P	387	LEU	0	-0.066	-0.031	25.304	0.011	0.011	0.000	0.000	0.000	0.000
381	P	388	ALA	0	0.005	-0.014	27.819	-0.010	-0.010	0.000	0.000	0.000	0.000
382	P	389	LEU	0	0.004	0.013	26.693	-0.007	-0.007	0.000	0.000	0.000	0.000
383	P	390	GLN	0	-0.011	-0.023	30.100	0.006	0.006	0.000	0.000	0.000	0.000
384	P	391	ASN	0	-0.013	0.011	30.642	-0.007	-0.007	0.000	0.000	0.000	0.000
385	P	392	VAL	0	0.006	0.004	25.399	0.009	0.009	0.000	0.000	0.000	0.000
386	P	393	ASP	-1	-0.814	-0.917	26.552	0.196	0.196	0.000	0.000	0.000	0.000
387	P	394	LEU	0	0.004	-0.008	26.925	0.009	0.009	0.000	0.000	0.000	0.000
388	P	395	ASN	0	-0.022	-0.028	24.613	0.001	0.001	0.000	0.000	0.000	0.000
389	P	396	ILE	0	0.033	0.021	21.721	0.020	0.020	0.000	0.000	0.000	0.000
390	P	397	ARG	1	0.894	0.978	22.043	-0.141	-0.141	0.000	0.000	0.000	0.000
391	P	398	LYS	1	0.930	0.967	22.918	-0.164	-0.164	0.000	0.000	0.000	0.000
392	P	399	LEU	0	0.009	-0.005	17.555	-0.002	-0.002	0.000	0.000	0.000	0.000
393	P	400	ILE	0	0.027	0.039	17.918	0.034	0.034	0.000	0.000	0.000	0.000
394	P	401	VAL	0	0.007	0.022	18.326	0.013	0.013	0.000	0.000	0.000	0.000
395	P	402	ARG	1	0.896	0.945	17.669	-0.267	-0.267	0.000	0.000	0.000	0.000
396	P	403	HIS	0	0.011	-0.007	11.002	-0.098	-0.098	0.000	0.000	0.000	0.000
397	P	404	LEU	0	0.010	0.001	14.048	0.037	0.037	0.000	0.000	0.000	0.000
398	P	405	TRP	0	0.009	-0.016	15.668	-0.021	-0.021	0.000	0.000	0.000	0.000
399	P	406	VAL	0	0.017	0.003	10.752	-0.042	-0.042	0.000	0.000	0.000	0.000
400	P	407	ILE	0	0.000	0.018	9.995	-0.038	-0.038	0.000	0.000	0.000	0.000
401	P	408	THR	0	0.029	0.004	12.373	-0.081	-0.081	0.000	0.000	0.000	0.000
402	P	409	SER	0	-0.047	-0.036	13.526	-0.073	-0.073	0.000	0.000	0.000	0.000
403	P	410	LEU	0	-0.012	-0.008	7.938	-0.082	-0.082	0.000	0.000	0.000	0.000
404	P	411	ILE	0	-0.001	0.002	11.747	-0.123	-0.123	0.000	0.000	0.000	0.000
405	P	412	ALA	0	-0.023	-0.017	13.887	-0.058	-0.058	0.000	0.000	0.000	0.000
406	P	413	VAL	0	-0.073	-0.015	13.062	-0.026	-0.026	0.000	0.000	0.000	0.000
407	P	414	PHE	0	0.018	-0.011	8.120	-0.059	-0.059	0.000	0.000	0.000	0.000
408	P	415	GLY	0	0.035	0.035	13.145	-0.036	-0.036	0.000	0.000	0.000	0.000
409	P	416	ARG	1	0.884	0.924	15.900	0.338	0.338	0.000	0.000	0.000	0.000
410	P	417	TYR	0	0.043	0.035	17.013	0.035	0.035	0.000	0.000	0.000	0.000
411	P	418	TYR	0	-0.009	-0.011	18.231	0.002	0.002	0.000	0.000	0.000	0.000
412	P	419	ARG	1	0.936	0.963	19.593	0.227	0.227	0.000	0.000	0.000	0.000
413	P	420	PRO	0	0.018	0.032	21.390	-0.023	-0.023	0.000	0.000	0.000	0.000
414	P	421	ASN	0	0.031	0.017	22.575	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:1:MET)