FMO DATABASE

FMODB ID: YV992

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	414
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6946161.702136
FMO2-HF: Nuclear repulsion	6784419.920649
FMO2-HF: Total energy	-161741.781487
FMO2-MP2: Total energy	-162210.319931

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.
-17.47	-19.663	37.75	-13.216	-22.339	-0.05

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 : -0.007 / q_NPA : -0.009

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	0.883	0.926	3.768	-1.057	0.301	0.000	-0.735	-0.623	0.003
4	P	4	GLN	0	0.060	0.023	6.484	0.093	0.093	0.000	0.000	0.000	0.000
5	P	5	MET	0	-0.041	-0.031	2.432	1.556	-1.357	9.585	-1.637	-5.035	-0.004
6	P	6	TRP	0	0.083	0.041	2.319	-2.018	-0.506	0.949	-0.794	-1.667	0.004
7	P	7	LEU	0	-0.005	-0.003	6.226	-0.455	-0.455	0.000	0.000	0.000	0.000
8	P	8	ASP	-1	-0.785	-0.890	7.535	0.516	0.516	0.000	0.000	0.000	0.000
9	P	9	THR	0	0.007	-0.011	6.674	-0.296	-0.296	0.000	0.000	0.000	0.000
10	P	10	SER	0	0.049	0.026	9.217	-0.126	-0.126	0.000	0.000	0.000	0.000
11	P	11	ALA	0	-0.023	-0.021	11.590	-0.068	-0.068	0.000	0.000	0.000	0.000
12	P	12	LEU	0	-0.010	0.008	11.207	-0.032	-0.032	0.000	0.000	0.000	0.000
13	P	13	LEU	0	0.047	0.013	12.536	-0.028	-0.028	0.000	0.000	0.000	0.000
14	P	14	GLU	-1	-0.754	-0.876	15.173	0.054	0.054	0.000	0.000	0.000	0.000
15	P	15	ALA	0	-0.054	-0.006	16.926	0.003	0.003	0.000	0.000	0.000	0.000
16	P	16	ILE	0	0.032	0.005	15.664	-0.007	-0.007	0.000	0.000	0.000	0.000
17	P	17	SER	0	-0.035	0.002	19.336	-0.009	-0.009	0.000	0.000	0.000	0.000
18	P	18	GLU	-1	-0.768	-0.875	21.367	0.027	0.027	0.000	0.000	0.000	0.000
19	P	19	TYR	0	0.021	-0.009	22.089	-0.001	-0.001	0.000	0.000	0.000	0.000
20	P	20	VAL	0	0.003	0.010	22.792	-0.005	-0.005	0.000	0.000	0.000	0.000
21	P	21	VAL	0	-0.074	-0.040	25.061	-0.001	-0.001	0.000	0.000	0.000	0.000
22	P	22	ARG	1	0.795	0.885	25.350	-0.011	-0.011	0.000	0.000	0.000	0.000
23	P	23	CYS	0	-0.007	0.001	26.564	0.001	0.001	0.000	0.000	0.000	0.000
24	P	24	ASN	0	-0.047	-0.019	29.260	-0.006	-0.006	0.000	0.000	0.000	0.000
25	P	25	GLY	0	-0.002	0.004	31.289	0.004	0.004	0.000	0.000	0.000	0.000
26	P	26	ASP	-1	-0.887	-0.937	32.740	-0.016	-0.016	0.000	0.000	0.000	0.000
27	P	27	THR	0	-0.102	-0.057	30.412	-0.001	-0.001	0.000	0.000	0.000	0.000
28	P	28	PHE	0	-0.020	-0.002	33.556	-0.003	-0.003	0.000	0.000	0.000	0.000
29	P	29	SER	0	0.025	-0.004	35.900	0.001	0.001	0.000	0.000	0.000	0.000
30	P	30	GLY	0	-0.013	0.004	37.288	-0.001	-0.001	0.000	0.000	0.000	0.000
31	P	31	LEU	0	-0.019	-0.008	35.965	0.003	0.003	0.000	0.000	0.000	0.000
32	P	32	THR	0	-0.001	0.019	30.805	-0.004	-0.004	0.000	0.000	0.000	0.000
33	P	33	THR	0	0.015	0.005	30.048	0.006	0.006	0.000	0.000	0.000	0.000
34	P	34	GLY	0	0.049	0.019	28.992	-0.003	-0.003	0.000	0.000	0.000	0.000
35	P	35	ASP	-1	-0.838	-0.924	26.528	-0.006	-0.006	0.000	0.000	0.000	0.000
36	P	36	PHE	0	0.056	0.000	25.392	-0.006	-0.006	0.000	0.000	0.000	0.000
37	P	37	ASN	0	0.013	0.014	24.810	-0.016	-0.016	0.000	0.000	0.000	0.000
38	P	38	ALA	0	0.021	0.019	21.932	-0.008	-0.008	0.000	0.000	0.000	0.000
39	P	39	LEU	0	-0.005	-0.002	20.824	-0.013	-0.013	0.000	0.000	0.000	0.000
40	P	40	SER	0	0.019	0.011	21.054	-0.017	-0.017	0.000	0.000	0.000	0.000
41	P	41	ASN	0	-0.078	-0.043	19.434	-0.022	-0.022	0.000	0.000	0.000	0.000
42	P	42	MET	0	-0.098	-0.044	16.556	-0.011	-0.011	0.000	0.000	0.000	0.000
43	P	43	PHE	0	0.018	0.005	15.824	-0.030	-0.030	0.000	0.000	0.000	0.000
44	P	44	THR	0	0.034	0.012	16.295	-0.043	-0.043	0.000	0.000	0.000	0.000
45	P	45	GLN	0	-0.028	0.000	12.656	-0.083	-0.083	0.000	0.000	0.000	0.000
46	P	46	LEU	0	0.026	0.026	11.539	-0.052	-0.052	0.000	0.000	0.000	0.000
47	P	47	SER	0	-0.036	-0.003	10.591	-0.088	-0.088	0.000	0.000	0.000	0.000
48	P	55	SER	0	0.020	-0.006	23.865	-0.001	-0.001	0.000	0.000	0.000	0.000
49	P	56	ASP	-1	-0.777	-0.858	24.470	-0.126	-0.126	0.000	0.000	0.000	0.000
50	P	57	PRO	0	0.018	0.004	21.572	-0.019	-0.019	0.000	0.000	0.000	0.000
51	P	58	ARG	1	0.875	0.893	21.166	0.108	0.108	0.000	0.000	0.000	0.000
52	P	59	VAL	0	0.042	0.022	20.847	-0.015	-0.015	0.000	0.000	0.000	0.000
53	P	60	PRO	0	0.010	0.029	16.955	-0.027	-0.027	0.000	0.000	0.000	0.000
54	P	61	LEU	0	0.001	-0.001	16.541	-0.042	-0.042	0.000	0.000	0.000	0.000
55	P	62	GLN	0	0.026	0.018	17.497	-0.009	-0.009	0.000	0.000	0.000	0.000
56	P	63	THR	0	-0.060	-0.039	15.845	-0.015	-0.015	0.000	0.000	0.000	0.000
57	P	64	MET	0	-0.025	0.011	12.226	-0.033	-0.033	0.000	0.000	0.000	0.000
58	P	65	SER	0	0.021	-0.007	13.552	-0.033	-0.033	0.000	0.000	0.000	0.000
59	P	66	ASN	0	-0.028	-0.025	15.300	0.002	0.002	0.000	0.000	0.000	0.000
60	P	67	MET	0	-0.004	-0.004	12.030	-0.059	-0.059	0.000	0.000	0.000	0.000
61	P	68	PHE	0	0.013	0.009	9.260	-0.070	-0.070	0.000	0.000	0.000	0.000
62	P	69	VAL	0	0.023	0.014	11.862	-0.016	-0.016	0.000	0.000	0.000	0.000
63	P	70	SER	0	-0.038	-0.003	14.107	-0.024	-0.024	0.000	0.000	0.000	0.000
64	P	71	PHE	0	-0.007	-0.017	5.331	-0.017	-0.017	0.000	0.000	0.000	0.000
65	P	72	ILE	0	-0.072	-0.037	9.109	-0.023	-0.023	0.000	0.000	0.000	0.000
66	P	73	THR	0	0.000	-0.014	11.385	0.074	0.074	0.000	0.000	0.000	0.000
67	P	74	SER	0	-0.046	-0.034	13.426	0.014	0.014	0.000	0.000	0.000	0.000
68	P	75	THR	0	0.025	-0.008	12.217	-0.085	-0.085	0.000	0.000	0.000	0.000
69	P	76	ASP	-1	-0.866	-0.914	12.237	-0.507	-0.507	0.000	0.000	0.000	0.000
70	P	77	ARG	1	0.802	0.888	9.410	0.894	0.894	0.000	0.000	0.000	0.000
71	P	78	CYS	0	-0.068	-0.023	7.173	-0.269	-0.269	0.000	0.000	0.000	0.000
72	P	79	GLY	0	0.143	0.072	8.236	0.034	0.034	0.000	0.000	0.000	0.000
73	P	80	TYR	0	-0.062	-0.031	1.847	-0.741	-6.702	12.921	-3.855	-3.105	-0.030
74	P	81	MET	0	-0.006	0.015	4.480	-0.048	0.031	-0.001	-0.015	-0.062	0.000
75	P	82	LEU	0	-0.009	-0.012	6.790	0.284	0.284	0.000	0.000	0.000	0.000
76	P	83	ARG	1	0.976	0.995	9.646	0.482	0.482	0.000	0.000	0.000	0.000
77	P	84	LYS	1	1.003	1.005	10.747	0.050	0.050	0.000	0.000	0.000	0.000
78	P	85	THR	0	-0.006	-0.006	10.056	0.025	0.025	0.000	0.000	0.000	0.000
79	P	86	TRP	0	-0.037	-0.010	3.927	0.004	0.322	-0.001	-0.131	-0.187	0.000
80	P	87	PHE	0	0.047	0.027	8.441	0.110	0.110	0.000	0.000	0.000	0.000
81	P	88	ASN	0	-0.059	-0.045	11.039	0.100	0.100	0.000	0.000	0.000	0.000
82	P	89	SER	0	-0.003	0.000	10.814	0.109	0.109	0.000	0.000	0.000	0.000
83	P	90	ASP	-1	-0.817	-0.869	7.885	0.647	0.647	0.000	0.000	0.000	0.000
84	P	91	THR	0	-0.054	-0.030	7.902	0.272	0.272	0.000	0.000	0.000	0.000
85	P	92	LYS	1	0.946	0.960	4.217	-3.140	-2.945	0.000	-0.042	-0.152	0.000
86	P	93	PRO	0	0.012	0.017	2.336	-0.917	-0.471	2.356	-1.128	-1.673	-0.001
87	P	94	THR	0	-0.001	0.005	4.393	0.283	0.672	-0.001	-0.040	-0.349	0.000
88	P	95	VAL	0	-0.020	-0.015	4.072	-0.457	-0.254	0.000	-0.033	-0.170	0.000
89	P	96	SER	0	0.007	0.013	4.697	-0.559	-0.379	-0.001	-0.009	-0.170	0.000
90	P	97	ASP	-1	-0.725	-0.849	6.077	-1.338	-1.338	0.000	0.000	0.000	0.000
91	P	98	ASP	-1	-0.841	-0.910	6.941	-1.404	-1.404	0.000	0.000	0.000	0.000
92	P	99	PHE	0	-0.020	-0.007	6.332	-0.159	-0.159	0.000	0.000	0.000	0.000
93	P	100	ILE	0	-0.017	-0.020	1.894	-0.955	-3.197	8.781	-2.397	-4.143	-0.012
94	P	101	THR	0	-0.036	-0.020	3.646	-2.555	-1.696	0.017	-0.406	-0.470	-0.003
95	P	102	THR	0	-0.018	-0.006	4.694	0.048	0.125	-0.001	-0.001	-0.074	0.000
96	P	103	TYR	0	-0.003	-0.010	6.895	0.243	0.243	0.000	0.000	0.000	0.000
97	P	104	ILE	0	-0.050	0.002	2.419	-1.609	-0.372	1.351	-0.713	-1.874	0.004
98	P	105	ARG	1	0.918	0.944	2.472	-3.992	-2.180	1.739	-1.401	-2.150	-0.012
99	P	106	PRO	0	-0.049	-0.029	3.074	0.473	0.731	0.056	0.121	-0.435	0.001
100	P	107	ARG	1	0.802	0.895	5.957	0.259	0.259	0.000	0.000	0.000	0.000
101	P	108	LEU	0	-0.059	-0.017	9.220	-0.052	-0.052	0.000	0.000	0.000	0.000
102	P	109	GLN	0	0.032	0.027	11.753	0.059	0.059	0.000	0.000	0.000	0.000
103	P	110	VAL	0	0.009	0.042	13.062	-0.016	-0.016	0.000	0.000	0.000	0.000
104	P	111	PRO	0	0.036	-0.010	15.273	-0.011	-0.011	0.000	0.000	0.000	0.000
105	P	112	MET	0	0.043	0.017	17.907	-0.010	-0.010	0.000	0.000	0.000	0.000
106	P	113	SER	0	0.010	-0.021	15.793	-0.023	-0.023	0.000	0.000	0.000	0.000
107	P	114	ASP	-1	-0.799	-0.859	17.525	0.272	0.272	0.000	0.000	0.000	0.000
108	P	115	THR	0	0.002	-0.004	18.970	-0.027	-0.027	0.000	0.000	0.000	0.000
109	P	116	VAL	0	0.025	0.019	21.263	-0.019	-0.019	0.000	0.000	0.000	0.000
110	P	117	ARG	1	0.863	0.900	17.844	-0.247	-0.247	0.000	0.000	0.000	0.000
111	P	118	GLN	0	-0.084	-0.055	21.357	-0.028	-0.028	0.000	0.000	0.000	0.000
112	P	119	LEU	0	0.016	-0.005	24.302	-0.013	-0.013	0.000	0.000	0.000	0.000
113	P	120	ASN	0	-0.011	0.004	24.522	-0.019	-0.019	0.000	0.000	0.000	0.000
114	P	121	ASN	0	-0.064	-0.019	24.098	-0.009	-0.009	0.000	0.000	0.000	0.000
115	P	122	LEU	0	0.061	0.009	27.422	-0.007	-0.007	0.000	0.000	0.000	0.000
116	P	123	SER	0	-0.100	-0.034	29.241	-0.008	-0.008	0.000	0.000	0.000	0.000
117	P	124	LEU	0	0.029	-0.006	31.518	-0.001	-0.001	0.000	0.000	0.000	0.000
118	P	125	GLN	0	-0.016	0.000	33.224	-0.002	-0.002	0.000	0.000	0.000	0.000
119	P	126	PRO	0	0.013	0.022	28.082	0.000	0.000	0.000	0.000	0.000	0.000
120	P	127	SER	0	-0.006	-0.012	26.180	-0.009	-0.009	0.000	0.000	0.000	0.000
121	P	128	ALA	0	0.055	0.016	28.283	0.003	0.003	0.000	0.000	0.000	0.000
122	P	129	LYS	1	0.872	0.945	27.441	0.000	0.000	0.000	0.000	0.000	0.000
123	P	130	PRO	0	-0.012	0.017	23.094	-0.003	-0.003	0.000	0.000	0.000	0.000
124	P	131	LYS	1	0.833	0.894	19.177	-0.055	-0.055	0.000	0.000	0.000	0.000
125	P	132	LEU	0	0.003	-0.013	17.000	0.006	0.006	0.000	0.000	0.000	0.000
126	P	133	TYR	0	0.006	0.000	12.630	0.005	0.005	0.000	0.000	0.000	0.000
127	P	134	GLU	-1	-0.846	-0.895	16.392	0.112	0.112	0.000	0.000	0.000	0.000
128	P	135	ARG	1	0.902	0.935	19.170	-0.025	-0.025	0.000	0.000	0.000	0.000
129	P	136	GLN	0	-0.049	-0.027	13.060	0.034	0.034	0.000	0.000	0.000	0.000
130	P	137	ASN	0	-0.022	-0.032	14.130	0.053	0.053	0.000	0.000	0.000	0.000
131	P	138	ALA	0	0.002	0.029	16.358	0.006	0.006	0.000	0.000	0.000	0.000
132	P	139	ILE	0	0.027	0.017	16.910	-0.002	-0.002	0.000	0.000	0.000	0.000
133	P	140	MET	0	-0.062	-0.012	9.790	0.011	0.011	0.000	0.000	0.000	0.000
134	P	141	LYS	1	0.799	0.894	11.749	-0.478	-0.478	0.000	0.000	0.000	0.000
135	P	142	GLY	0	0.030	0.032	16.374	0.003	0.003	0.000	0.000	0.000	0.000
136	P	143	LEU	0	-0.053	-0.034	17.036	0.000	0.000	0.000	0.000	0.000	0.000
137	P	144	ASP	-1	-0.780	-0.892	20.776	0.094	0.094	0.000	0.000	0.000	0.000
138	P	145	ILE	0	-0.027	0.006	22.830	0.011	0.011	0.000	0.000	0.000	0.000
139	P	146	PRO	0	-0.028	-0.020	24.360	-0.002	-0.002	0.000	0.000	0.000	0.000
140	P	147	TYR	0	0.039	0.016	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
141	P	148	SER	0	0.008	0.005	30.909	-0.005	-0.005	0.000	0.000	0.000	0.000
142	P	149	GLH	0	-0.095	-0.068	25.267	-0.007	-0.007	0.000	0.000	0.000	0.000
143	P	150	PRO	0	0.006	0.008	30.477	0.000	0.000	0.000	0.000	0.000	0.000
144	P	151	ILE	0	-0.022	-0.030	28.869	0.000	0.000	0.000	0.000	0.000	0.000
145	P	152	GLU	-1	-0.805	-0.885	31.994	-0.001	-0.001	0.000	0.000	0.000	0.000
146	P	153	PRO	0	0.042	0.016	32.950	0.000	0.000	0.000	0.000	0.000	0.000
147	P	154	CYS	0	-0.095	-0.040	34.227	-0.001	-0.001	0.000	0.000	0.000	0.000
148	P	155	LYS	1	0.831	0.905	28.509	-0.008	-0.008	0.000	0.000	0.000	0.000
149	P	156	LEU	0	-0.020	-0.013	29.702	0.000	0.000	0.000	0.000	0.000	0.000
150	P	157	PHE	0	-0.042	-0.008	31.382	0.001	0.001	0.000	0.000	0.000	0.000
151	P	158	ARG	1	0.814	0.896	25.850	-0.016	-0.016	0.000	0.000	0.000	0.000
152	P	159	SER	0	-0.066	-0.045	32.896	-0.001	-0.001	0.000	0.000	0.000	0.000
153	P	160	VAL	0	-0.046	-0.029	35.335	0.002	0.002	0.000	0.000	0.000	0.000
154	P	161	ALA	0	0.027	0.008	38.031	-0.002	-0.002	0.000	0.000	0.000	0.000
155	P	162	GLY	0	-0.012	0.009	40.887	-0.001	-0.001	0.000	0.000	0.000	0.000
156	P	163	GLN	0	0.024	0.015	40.203	-0.002	-0.002	0.000	0.000	0.000	0.000
157	P	164	THR	0	0.066	0.026	38.663	0.000	0.000	0.000	0.000	0.000	0.000
158	P	165	GLY	0	0.024	0.009	37.602	-0.001	-0.001	0.000	0.000	0.000	0.000
159	P	166	ASN	0	0.025	0.013	36.799	0.002	0.002	0.000	0.000	0.000	0.000
160	P	167	ILE	0	0.050	0.016	37.267	0.000	0.000	0.000	0.000	0.000	0.000
161	P	168	PRO	0	0.015	-0.002	38.481	0.000	0.000	0.000	0.000	0.000	0.000
162	P	169	MET	0	0.004	0.009	41.589	-0.001	-0.001	0.000	0.000	0.000	0.000
163	P	170	MET	0	-0.025	0.016	42.153	0.000	0.000	0.000	0.000	0.000	0.000
164	P	171	GLY	0	0.029	0.016	45.258	0.000	0.000	0.000	0.000	0.000	0.000
165	P	172	ILE	0	0.004	-0.009	46.006	0.000	0.000	0.000	0.000	0.000	0.000
166	P	173	LEU	0	-0.015	-0.016	46.203	0.001	0.001	0.000	0.000	0.000	0.000
167	P	174	ALA	0	0.015	0.019	49.649	0.001	0.001	0.000	0.000	0.000	0.000
168	P	175	THR	0	-0.055	-0.012	51.453	-0.001	-0.001	0.000	0.000	0.000	0.000
169	P	176	PRO	0	-0.019	-0.016	53.838	0.001	0.001	0.000	0.000	0.000	0.000
170	P	177	PRO	0	-0.018	0.004	55.467	0.000	0.000	0.000	0.000	0.000	0.000
171	P	178	ALA	0	-0.012	-0.001	56.983	0.000	0.000	0.000	0.000	0.000	0.000
172	P	179	ALA	0	0.019	-0.002	58.190	0.000	0.000	0.000	0.000	0.000	0.000
173	P	180	GLN	0	-0.001	-0.005	56.596	0.000	0.000	0.000	0.000	0.000	0.000
174	P	181	GLN	0	-0.013	0.013	52.436	0.000	0.000	0.000	0.000	0.000	0.000
175	P	182	GLN	0	0.036	0.010	49.326	0.002	0.002	0.000	0.000	0.000	0.000
176	P	183	PRO	0	-0.006	0.004	48.228	-0.001	-0.001	0.000	0.000	0.000	0.000
177	P	184	PHE	0	-0.028	-0.009	45.894	-0.001	-0.001	0.000	0.000	0.000	0.000
178	P	185	PHE	0	0.029	-0.008	40.743	0.001	0.001	0.000	0.000	0.000	0.000
179	P	186	VAL	0	0.017	0.022	40.979	0.000	0.000	0.000	0.000	0.000	0.000
180	P	187	ALA	0	0.012	0.000	37.692	0.002	0.002	0.000	0.000	0.000	0.000
181	P	188	GLU	-1	-0.737	-0.828	38.671	-0.003	-0.003	0.000	0.000	0.000	0.000
182	P	189	ARG	1	0.851	0.880	32.749	0.010	0.010	0.000	0.000	0.000	0.000
183	P	190	ARG	1	0.849	0.875	37.004	-0.010	-0.010	0.000	0.000	0.000	0.000
184	P	191	ARG	1	0.838	0.904	39.603	0.000	0.000	0.000	0.000	0.000	0.000
185	P	192	ILE	0	-0.030	-0.006	38.307	-0.001	-0.001	0.000	0.000	0.000	0.000
186	P	193	LEU	0	-0.015	0.004	42.208	0.000	0.000	0.000	0.000	0.000	0.000
187	P	194	PHE	0	-0.002	-0.002	44.447	0.000	0.000	0.000	0.000	0.000	0.000
188	P	195	GLY	0	0.031	0.023	46.967	0.000	0.000	0.000	0.000	0.000	0.000
189	P	196	ILE	0	0.007	-0.001	50.347	0.000	0.000	0.000	0.000	0.000	0.000
190	P	197	ARG	1	0.882	0.954	50.981	0.002	0.002	0.000	0.000	0.000	0.000
191	P	198	SER	0	0.003	-0.023	54.516	0.000	0.000	0.000	0.000	0.000	0.000
192	P	199	ASN	0	0.001	0.007	58.111	0.000	0.000	0.000	0.000	0.000	0.000
193	P	200	ALA	0	-0.016	-0.008	61.187	0.000	0.000	0.000	0.000	0.000	0.000
194	P	201	ALA	0	-0.011	-0.009	61.989	0.000	0.000	0.000	0.000	0.000	0.000
195	P	202	ILE	0	0.014	0.033	57.307	0.000	0.000	0.000	0.000	0.000	0.000
196	P	203	PRO	0	-0.007	-0.010	61.487	0.000	0.000	0.000	0.000	0.000	0.000
197	P	204	ALA	0	0.027	0.034	61.556	0.000	0.000	0.000	0.000	0.000	0.000
198	P	205	GLY	0	0.027	0.019	61.391	0.000	0.000	0.000	0.000	0.000	0.000
199	P	206	ALA	0	0.001	-0.002	56.897	0.000	0.000	0.000	0.000	0.000	0.000
200	P	207	TYR	0	-0.052	-0.046	54.289	-0.001	-0.001	0.000	0.000	0.000	0.000
201	P	208	GLN	0	0.012	0.013	50.438	0.002	0.002	0.000	0.000	0.000	0.000
202	P	209	PHE	0	-0.035	-0.014	47.316	-0.002	-0.002	0.000	0.000	0.000	0.000
203	P	210	VAL	0	-0.017	-0.011	44.289	0.002	0.002	0.000	0.000	0.000	0.000
204	P	211	VAL	0	0.021	0.012	39.947	-0.002	-0.002	0.000	0.000	0.000	0.000
205	P	212	PRO	0	-0.038	0.004	38.468	0.002	0.002	0.000	0.000	0.000	0.000
206	P	213	ALA	0	0.064	0.002	35.128	0.002	0.002	0.000	0.000	0.000	0.000
207	P	214	TRP	0	-0.028	-0.003	33.400	0.004	0.004	0.000	0.000	0.000	0.000
208	P	215	ALA	0	0.055	0.024	34.016	0.002	0.002	0.000	0.000	0.000	0.000
209	P	216	SER	0	-0.065	-0.016	35.738	0.003	0.003	0.000	0.000	0.000	0.000
210	P	217	VAL	0	-0.012	-0.020	31.585	0.004	0.004	0.000	0.000	0.000	0.000
211	P	218	LEU	0	-0.029	0.002	34.075	0.003	0.003	0.000	0.000	0.000	0.000
212	P	219	SER	0	0.007	0.009	36.213	0.000	0.000	0.000	0.000	0.000	0.000
213	P	220	VAL	0	-0.002	0.016	38.006	-0.001	-0.001	0.000	0.000	0.000	0.000
214	P	221	THR	0	0.053	0.019	39.468	0.001	0.001	0.000	0.000	0.000	0.000
215	P	222	GLY	0	0.013	0.006	41.947	-0.002	-0.002	0.000	0.000	0.000	0.000
216	P	223	ALA	0	-0.016	-0.011	43.788	-0.002	-0.002	0.000	0.000	0.000	0.000
217	P	224	TYR	0	0.037	0.028	45.533	0.001	0.001	0.000	0.000	0.000	0.000
218	P	225	VAL	0	-0.006	-0.012	47.677	0.000	0.000	0.000	0.000	0.000	0.000
219	P	226	TYR	0	-0.028	-0.020	47.914	-0.001	-0.001	0.000	0.000	0.000	0.000
220	P	227	PHE	0	0.014	0.002	51.389	0.000	0.000	0.000	0.000	0.000	0.000
221	P	228	THR	0	-0.005	-0.003	48.971	-0.001	-0.001	0.000	0.000	0.000	0.000
222	P	229	ASN	0	0.022	-0.006	52.362	0.001	0.001	0.000	0.000	0.000	0.000
223	P	230	SER	0	-0.004	-0.005	49.265	-0.001	-0.001	0.000	0.000	0.000	0.000
224	P	231	PHE	0	0.040	0.008	41.037	0.001	0.001	0.000	0.000	0.000	0.000
225	P	232	PHE	0	-0.041	-0.038	37.796	-0.002	-0.002	0.000	0.000	0.000	0.000
226	P	233	GLY	0	0.003	0.015	43.880	-0.002	-0.002	0.000	0.000	0.000	0.000
227	P	234	THR	0	-0.005	0.000	46.011	-0.001	-0.001	0.000	0.000	0.000	0.000
228	P	235	ILE	0	-0.017	-0.012	48.542	0.001	0.001	0.000	0.000	0.000	0.000
229	P	236	ILE	0	-0.032	0.001	48.454	-0.001	-0.001	0.000	0.000	0.000	0.000
230	P	237	ALA	0	0.018	0.007	51.911	0.000	0.000	0.000	0.000	0.000	0.000
231	P	238	GLY	0	0.018	-0.014	54.364	0.000	0.000	0.000	0.000	0.000	0.000
232	P	239	VAL	0	-0.014	-0.015	52.944	0.001	0.001	0.000	0.000	0.000	0.000
233	P	240	THR	0	-0.060	-0.024	56.384	-0.001	-0.001	0.000	0.000	0.000	0.000
234	P	241	ALA	0	0.013	0.007	55.801	0.001	0.001	0.000	0.000	0.000	0.000
235	P	242	THR	0	-0.020	-0.008	57.599	0.000	0.000	0.000	0.000	0.000	0.000
236	P	243	ALA	0	0.003	-0.004	60.957	0.001	0.001	0.000	0.000	0.000	0.000
237	P	244	THR	0	-0.020	-0.001	62.900	-0.001	-0.001	0.000	0.000	0.000	0.000
238	P	245	ALA	0	-0.014	-0.013	64.985	0.001	0.001	0.000	0.000	0.000	0.000
239	P	246	ALA	0	-0.009	-0.007	66.292	0.000	0.000	0.000	0.000	0.000	0.000
240	P	247	ASP	-1	-0.852	-0.923	63.743	0.006	0.006	0.000	0.000	0.000	0.000
241	P	248	ALA	0	0.030	0.026	64.850	0.000	0.000	0.000	0.000	0.000	0.000
242	P	249	ALA	0	0.009	-0.007	60.664	0.000	0.000	0.000	0.000	0.000	0.000
243	P	250	THR	0	-0.002	0.010	56.034	0.000	0.000	0.000	0.000	0.000	0.000
244	P	251	THR	0	-0.030	-0.008	55.360	0.001	0.001	0.000	0.000	0.000	0.000
245	P	252	PHE	0	0.031	0.014	47.549	0.000	0.000	0.000	0.000	0.000	0.000
246	P	253	THR	0	0.047	0.028	51.093	0.001	0.001	0.000	0.000	0.000	0.000
247	P	254	VAL	0	0.052	0.013	44.862	-0.001	-0.001	0.000	0.000	0.000	0.000
248	P	255	PRO	0	-0.002	0.003	44.769	0.000	0.000	0.000	0.000	0.000	0.000
249	P	256	THR	0	-0.047	-0.019	42.369	0.001	0.001	0.000	0.000	0.000	0.000
250	P	257	ASP	-1	-0.876	-0.937	45.557	0.030	0.030	0.000	0.000	0.000	0.000
251	P	258	ALA	0	-0.030	-0.001	48.471	-0.001	-0.001	0.000	0.000	0.000	0.000
252	P	259	ASN	0	-0.084	-0.042	51.562	-0.002	-0.002	0.000	0.000	0.000	0.000
253	P	260	ASN	0	-0.010	-0.013	52.051	0.001	0.001	0.000	0.000	0.000	0.000
254	P	261	LEU	0	-0.007	0.004	48.223	0.000	0.000	0.000	0.000	0.000	0.000
255	P	262	PRO	0	-0.006	-0.016	52.327	-0.001	-0.001	0.000	0.000	0.000	0.000
256	P	263	VAL	0	-0.004	-0.004	52.367	0.000	0.000	0.000	0.000	0.000	0.000
257	P	264	GLN	0	0.004	-0.008	53.978	0.000	0.000	0.000	0.000	0.000	0.000
258	P	265	THR	0	-0.004	0.003	54.710	0.000	0.000	0.000	0.000	0.000	0.000
259	P	266	ASP	-1	-0.910	-0.950	53.933	0.009	0.009	0.000	0.000	0.000	0.000
260	P	267	SER	0	-0.037	-0.021	52.979	0.001	0.001	0.000	0.000	0.000	0.000
261	P	268	ARG	1	0.850	0.927	44.311	-0.016	-0.016	0.000	0.000	0.000	0.000
262	P	269	LEU	0	0.004	0.000	47.745	0.002	0.002	0.000	0.000	0.000	0.000
263	P	270	SER	0	-0.012	-0.024	43.479	0.000	0.000	0.000	0.000	0.000	0.000
264	P	271	PHE	0	0.023	0.026	43.456	0.000	0.000	0.000	0.000	0.000	0.000
265	P	272	SER	0	0.057	0.024	39.482	0.000	0.000	0.000	0.000	0.000	0.000
266	P	273	LEU	0	-0.007	0.001	39.616	-0.001	-0.001	0.000	0.000	0.000	0.000
267	P	274	GLY	0	0.034	0.001	38.808	0.000	0.000	0.000	0.000	0.000	0.000
268	P	275	GLY	0	-0.013	-0.015	39.643	0.002	0.002	0.000	0.000	0.000	0.000
269	P	276	GLY	0	-0.013	-0.011	41.953	0.000	0.000	0.000	0.000	0.000	0.000
270	P	277	ASN	0	-0.025	-0.007	43.394	0.000	0.000	0.000	0.000	0.000	0.000
271	P	278	ILE	0	0.010	0.009	45.325	0.001	0.001	0.000	0.000	0.000	0.000
272	P	279	ASN	0	-0.029	-0.028	48.018	-0.001	-0.001	0.000	0.000	0.000	0.000
273	P	280	LEU	0	-0.019	-0.006	51.824	0.000	0.000	0.000	0.000	0.000	0.000
274	P	281	GLU	-1	-0.911	-0.965	53.417	0.015	0.015	0.000	0.000	0.000	0.000
275	P	282	LEU	0	-0.034	-0.013	56.686	0.000	0.000	0.000	0.000	0.000	0.000
276	P	283	GLY	0	0.059	0.029	58.809	0.000	0.000	0.000	0.000	0.000	0.000
277	P	284	VAL	0	-0.042	-0.029	61.733	0.000	0.000	0.000	0.000	0.000	0.000
278	P	285	ALA	0	0.000	0.003	61.877	0.000	0.000	0.000	0.000	0.000	0.000
279	P	286	LYS	1	0.889	0.941	58.983	-0.006	-0.006	0.000	0.000	0.000	0.000
280	P	287	THR	0	-0.014	0.009	60.565	0.000	0.000	0.000	0.000	0.000	0.000
281	P	288	GLY	0	0.036	0.025	57.196	-0.001	-0.001	0.000	0.000	0.000	0.000
282	P	289	PHE	0	-0.002	-0.003	52.942	0.000	0.000	0.000	0.000	0.000	0.000
283	P	290	CYS	0	0.009	-0.017	49.450	0.000	0.000	0.000	0.000	0.000	0.000
284	P	291	VAL	0	0.002	0.018	49.222	0.000	0.000	0.000	0.000	0.000	0.000
285	P	292	ALA	0	-0.011	-0.008	47.070	0.000	0.000	0.000	0.000	0.000	0.000
286	P	293	ILE	0	0.027	0.009	43.648	0.001	0.001	0.000	0.000	0.000	0.000
287	P	294	GLU	-1	-0.854	-0.926	43.461	0.006	0.006	0.000	0.000	0.000	0.000
288	P	295	GLY	0	0.041	0.017	42.269	0.000	0.000	0.000	0.000	0.000	0.000
289	P	296	GLU	-1	-0.837	-0.855	37.103	0.016	0.016	0.000	0.000	0.000	0.000
290	P	297	PHE	0	-0.014	-0.016	36.041	0.002	0.002	0.000	0.000	0.000	0.000
291	P	298	THR	0	-0.016	-0.008	33.478	0.000	0.000	0.000	0.000	0.000	0.000
292	P	299	ILE	0	-0.025	-0.023	28.454	-0.002	-0.002	0.000	0.000	0.000	0.000
293	P	300	LEU	0	-0.016	-0.010	31.701	0.005	0.005	0.000	0.000	0.000	0.000
294	P	301	ALA	0	0.042	0.022	30.836	0.003	0.003	0.000	0.000	0.000	0.000
295	P	302	ASN	0	-0.082	-0.051	27.743	-0.007	-0.007	0.000	0.000	0.000	0.000
296	P	303	ARG	1	0.938	0.972	29.292	-0.056	-0.056	0.000	0.000	0.000	0.000
297	P	304	SER	0	-0.001	0.001	25.921	-0.005	-0.005	0.000	0.000	0.000	0.000
298	P	305	GLN	0	0.019	0.004	23.722	-0.015	-0.015	0.000	0.000	0.000	0.000
299	P	306	ALA	0	-0.028	-0.002	25.245	-0.006	-0.006	0.000	0.000	0.000	0.000
300	P	307	TYR	0	-0.029	-0.046	26.096	-0.003	-0.003	0.000	0.000	0.000	0.000
301	P	308	TYR	0	0.080	0.027	21.496	-0.011	-0.011	0.000	0.000	0.000	0.000
302	P	309	THR	0	-0.035	-0.025	21.008	0.003	0.003	0.000	0.000	0.000	0.000
303	P	310	LEU	0	-0.051	-0.027	21.758	-0.007	-0.007	0.000	0.000	0.000	0.000
304	P	311	ASN	0	0.009	-0.003	24.923	-0.008	-0.008	0.000	0.000	0.000	0.000
305	P	312	SER	0	-0.002	0.014	27.343	-0.001	-0.001	0.000	0.000	0.000	0.000
306	P	313	ILE	0	-0.004	0.001	26.641	-0.004	-0.004	0.000	0.000	0.000	0.000
307	P	314	THR	0	0.004	-0.010	30.352	0.001	0.001	0.000	0.000	0.000	0.000
308	P	315	GLN	0	-0.016	0.007	33.256	-0.002	-0.002	0.000	0.000	0.000	0.000
309	P	316	THR	0	-0.020	-0.001	31.882	-0.002	-0.002	0.000	0.000	0.000	0.000
310	P	317	PRO	0	0.056	0.017	32.437	0.000	0.000	0.000	0.000	0.000	0.000
311	P	318	THR	0	0.024	0.006	29.644	0.005	0.005	0.000	0.000	0.000	0.000
312	P	319	SER	0	-0.070	-0.030	31.372	-0.006	-0.006	0.000	0.000	0.000	0.000
313	P	320	ILE	0	-0.019	-0.016	24.785	0.005	0.005	0.000	0.000	0.000	0.000
314	P	321	ASP	-1	-0.697	-0.810	26.704	0.000	0.000	0.000	0.000	0.000	0.000
315	P	322	ASP	-1	-0.773	-0.897	23.649	-0.031	-0.031	0.000	0.000	0.000	0.000
316	P	323	PHE	0	-0.032	-0.017	20.943	0.000	0.000	0.000	0.000	0.000	0.000
317	P	324	ASP	-1	-0.787	-0.874	22.417	0.013	0.013	0.000	0.000	0.000	0.000
318	P	325	VAL	0	-0.007	0.010	18.380	-0.003	-0.003	0.000	0.000	0.000	0.000
319	P	326	SER	0	-0.067	-0.066	21.434	-0.008	-0.008	0.000	0.000	0.000	0.000
320	P	327	ASP	-1	-0.890	-0.947	24.262	-0.025	-0.025	0.000	0.000	0.000	0.000
321	P	328	PHE	0	-0.065	-0.037	20.476	-0.001	-0.001	0.000	0.000	0.000	0.000
322	P	329	LEU	0	-0.023	-0.013	18.565	-0.011	-0.011	0.000	0.000	0.000	0.000
323	P	330	THR	0	0.026	0.021	21.741	-0.014	-0.014	0.000	0.000	0.000	0.000
324	P	331	THR	0	0.029	0.017	22.395	-0.010	-0.010	0.000	0.000	0.000	0.000
325	P	332	PHE	0	0.042	0.027	17.863	-0.006	-0.006	0.000	0.000	0.000	0.000
326	P	333	LEU	0	0.013	0.007	21.406	-0.011	-0.011	0.000	0.000	0.000	0.000
327	P	334	SER	0	-0.025	-0.028	23.903	-0.002	-0.002	0.000	0.000	0.000	0.000
328	P	335	GLN	0	-0.060	-0.016	22.727	0.011	0.011	0.000	0.000	0.000	0.000
329	P	336	LEU	0	-0.004	-0.001	20.262	-0.005	-0.005	0.000	0.000	0.000	0.000
330	P	337	ARG	1	0.894	0.943	24.099	0.096	0.096	0.000	0.000	0.000	0.000
331	P	338	ALA	0	-0.025	0.006	27.494	0.004	0.004	0.000	0.000	0.000	0.000
332	P	339	CYS	0	-0.089	-0.045	24.846	-0.006	-0.006	0.000	0.000	0.000	0.000
333	P	340	GLY	0	0.040	0.026	26.759	-0.010	-0.010	0.000	0.000	0.000	0.000
334	P	341	GLN	0	0.012	-0.012	21.510	0.010	0.010	0.000	0.000	0.000	0.000
335	P	342	TYR	0	-0.061	-0.018	23.580	-0.005	-0.005	0.000	0.000	0.000	0.000
336	P	343	GLU	-1	-0.845	-0.930	24.479	-0.124	-0.124	0.000	0.000	0.000	0.000
337	P	344	ILE	0	0.046	0.021	21.594	-0.005	-0.005	0.000	0.000	0.000	0.000
338	P	345	PHE	0	0.020	-0.009	15.790	-0.015	-0.015	0.000	0.000	0.000	0.000
339	P	346	SER	0	0.010	-0.006	19.991	-0.006	-0.006	0.000	0.000	0.000	0.000
340	P	347	ASP	-1	-0.886	-0.933	21.650	-0.158	-0.158	0.000	0.000	0.000	0.000
341	P	348	ALA	0	-0.015	-0.009	17.683	-0.007	-0.007	0.000	0.000	0.000	0.000
342	P	349	MET	0	-0.020	-0.006	14.249	-0.022	-0.022	0.000	0.000	0.000	0.000
343	P	350	ASP	-1	-0.809	-0.869	18.226	-0.148	-0.148	0.000	0.000	0.000	0.000
344	P	351	GLN	0	0.019	0.021	18.053	0.023	0.023	0.000	0.000	0.000	0.000
345	P	352	LEU	0	-0.014	0.000	11.709	-0.015	-0.015	0.000	0.000	0.000	0.000
346	P	353	THR	0	-0.034	-0.041	15.535	0.002	0.002	0.000	0.000	0.000	0.000
347	P	354	ASN	0	0.005	0.000	17.707	0.016	0.016	0.000	0.000	0.000	0.000
348	P	355	SER	0	0.018	0.017	15.467	0.002	0.002	0.000	0.000	0.000	0.000
349	P	356	LEU	0	-0.058	-0.016	12.848	-0.012	-0.012	0.000	0.000	0.000	0.000
350	P	357	ILE	0	0.001	-0.019	15.499	0.020	0.020	0.000	0.000	0.000	0.000
351	P	358	THR	0	-0.027	-0.010	18.258	0.020	0.020	0.000	0.000	0.000	0.000
352	P	359	ASN	0	-0.007	-0.005	13.645	0.036	0.036	0.000	0.000	0.000	0.000
353	P	360	TYR	0	-0.126	-0.097	13.769	0.044	0.044	0.000	0.000	0.000	0.000
354	P	361	MET	0	-0.045	-0.029	18.399	0.024	0.024	0.000	0.000	0.000	0.000
355	P	362	ASP	-1	-0.921	-0.928	21.861	-0.050	-0.050	0.000	0.000	0.000	0.000
356	P	363	PRO	0	0.009	-0.009	23.700	0.008	0.008	0.000	0.000	0.000	0.000
357	P	364	PRO	0	-0.029	-0.036	20.340	-0.005	-0.005	0.000	0.000	0.000	0.000
358	P	365	ALA	0	-0.012	0.007	22.050	-0.009	-0.009	0.000	0.000	0.000	0.000
359	P	366	ILE	0	-0.011	-0.001	22.596	0.005	0.005	0.000	0.000	0.000	0.000
360	P	367	PRO	0	0.014	0.023	24.107	0.009	0.009	0.000	0.000	0.000	0.000
361	P	368	ALA	0	0.017	0.000	27.092	-0.004	-0.004	0.000	0.000	0.000	0.000
362	P	369	GLY	0	0.005	-0.010	30.538	0.004	0.004	0.000	0.000	0.000	0.000
363	P	370	LEU	0	-0.043	-0.010	23.848	0.004	0.004	0.000	0.000	0.000	0.000
364	P	371	ALA	0	0.042	0.015	28.473	-0.006	-0.006	0.000	0.000	0.000	0.000
365	P	372	PHE	0	-0.020	-0.009	22.433	0.007	0.007	0.000	0.000	0.000	0.000
366	P	373	THR	0	0.023	0.010	27.854	0.000	0.000	0.000	0.000	0.000	0.000
367	P	374	SER	0	-0.032	-0.017	27.270	0.001	0.001	0.000	0.000	0.000	0.000
368	P	375	PRO	0	0.062	0.040	25.005	-0.005	-0.005	0.000	0.000	0.000	0.000
369	P	376	TRP	0	0.056	0.019	18.382	0.007	0.007	0.000	0.000	0.000	0.000
370	P	377	PHE	0	0.020	0.018	20.939	0.006	0.006	0.000	0.000	0.000	0.000
371	P	378	ARG	1	0.809	0.874	22.581	0.074	0.074	0.000	0.000	0.000	0.000
372	P	379	PHE	0	0.030	0.003	18.609	0.010	0.010	0.000	0.000	0.000	0.000
373	P	380	SER	0	0.012	0.027	23.162	0.004	0.004	0.000	0.000	0.000	0.000
374	P	381	GLU	-1	-0.799	-0.880	26.202	-0.054	-0.054	0.000	0.000	0.000	0.000
375	P	382	ARG	1	0.786	0.858	21.183	0.127	0.127	0.000	0.000	0.000	0.000
376	P	383	ALA	0	0.040	0.029	23.205	-0.002	-0.002	0.000	0.000	0.000	0.000
377	P	384	ARG	1	0.949	0.960	24.304	0.033	0.033	0.000	0.000	0.000	0.000
378	P	385	THR	0	-0.065	-0.030	26.377	0.002	0.002	0.000	0.000	0.000	0.000
379	P	386	ILE	0	0.029	0.009	20.861	0.000	0.000	0.000	0.000	0.000	0.000
380	P	387	LEU	0	-0.079	-0.030	24.762	0.005	0.005	0.000	0.000	0.000	0.000
381	P	388	ALA	0	-0.004	-0.014	27.012	0.007	0.007	0.000	0.000	0.000	0.000
382	P	389	LEU	0	0.003	0.018	25.546	0.000	0.000	0.000	0.000	0.000	0.000
383	P	390	GLN	0	-0.025	-0.030	29.208	0.005	0.005	0.000	0.000	0.000	0.000
384	P	391	ASN	0	-0.010	0.007	30.185	0.005	0.005	0.000	0.000	0.000	0.000
385	P	392	VAL	0	0.020	0.014	24.514	-0.001	-0.001	0.000	0.000	0.000	0.000
386	P	393	ASP	-1	-0.758	-0.886	26.049	0.008	0.008	0.000	0.000	0.000	0.000
387	P	394	LEU	0	0.008	0.000	26.091	-0.005	-0.005	0.000	0.000	0.000	0.000
388	P	395	ASN	0	-0.052	-0.047	24.386	0.001	0.001	0.000	0.000	0.000	0.000
389	P	396	ILE	0	0.015	0.011	21.006	0.002	0.002	0.000	0.000	0.000	0.000
390	P	397	ARG	1	0.881	0.958	21.214	0.011	0.011	0.000	0.000	0.000	0.000
391	P	398	LYS	1	0.910	0.959	22.121	-0.032	-0.032	0.000	0.000	0.000	0.000
392	P	399	LEU	0	-0.002	-0.010	17.189	0.001	0.001	0.000	0.000	0.000	0.000
393	P	400	ILE	0	0.028	0.038	17.164	-0.013	-0.013	0.000	0.000	0.000	0.000
394	P	401	VAL	0	0.016	0.025	17.523	-0.015	-0.015	0.000	0.000	0.000	0.000
395	P	402	ARG	1	0.891	0.945	17.283	-0.069	-0.069	0.000	0.000	0.000	0.000
396	P	403	HIS	0	0.012	0.017	10.193	0.083	0.083	0.000	0.000	0.000	0.000
397	P	404	LEU	0	0.017	-0.004	13.392	-0.020	-0.020	0.000	0.000	0.000	0.000
398	P	405	TRP	0	0.000	0.002	15.204	-0.002	-0.002	0.000	0.000	0.000	0.000
399	P	406	VAL	0	0.013	0.002	10.564	0.004	0.004	0.000	0.000	0.000	0.000
400	P	407	ILE	0	0.004	0.014	9.085	0.027	0.027	0.000	0.000	0.000	0.000
401	P	408	THR	0	0.012	0.000	12.001	-0.010	-0.010	0.000	0.000	0.000	0.000
402	P	409	SER	0	-0.036	-0.024	13.715	0.014	0.014	0.000	0.000	0.000	0.000
403	P	410	LEU	0	-0.007	-0.006	8.022	0.011	0.011	0.000	0.000	0.000	0.000
404	P	411	ILE	0	0.006	0.003	12.100	-0.022	-0.022	0.000	0.000	0.000	0.000
405	P	412	ALA	0	-0.035	-0.014	14.077	-0.013	-0.013	0.000	0.000	0.000	0.000
406	P	413	VAL	0	-0.048	-0.007	13.883	-0.004	-0.004	0.000	0.000	0.000	0.000
407	P	414	PHE	0	0.038	-0.001	8.984	0.000	0.000	0.000	0.000	0.000	0.000
408	P	415	GLY	0	0.024	0.033	13.931	-0.042	-0.042	0.000	0.000	0.000	0.000
409	P	416	ARG	1	0.851	0.902	16.429	0.081	0.081	0.000	0.000	0.000	0.000
410	P	417	TYR	0	0.032	0.028	17.613	0.020	0.020	0.000	0.000	0.000	0.000
411	P	418	TYR	0	0.010	0.004	18.194	-0.005	-0.005	0.000	0.000	0.000	0.000
412	P	419	ARG	1	0.922	0.952	20.002	0.175	0.175	0.000	0.000	0.000	0.000
413	P	420	PRO	0	0.014	0.030	21.015	-0.009	-0.009	0.000	0.000	0.000	0.000
414	P	421	ASN	0	0.040	0.033	22.565	0.008	0.008	0.000	0.000	0.000	0.000

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