FMO DATABASE

FMODB ID: QYY9Y

Calculation Name: 5M30-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5M30

Chain ID: B

ChEMBL ID:

UniProt ID: D3GU39

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6155227.083247
FMO2-HF: Nuclear repulsion	5993324.509108
FMO2-HF: Total energy	-161902.574138
FMO2-MP2: Total energy	-162375.493959

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(B:19:PHE)

Summations of interaction energy for fragment #1(B:19:PHE)

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.
-13.666	-7.664	9.823	-5.197	-10.629	-0.003

Interaction energy analysis for fragmet #1(B:19:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.014

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	B	21	GLN	0	0.030	0.005	2.020	-6.217	-4.892	6.017	-3.135	-4.207	-0.024
4	B	22	GLN	0	-0.038	-0.021	3.291	-1.873	-0.607	0.062	-0.487	-0.841	0.004
5	B	23	ALA	0	0.045	0.017	5.062	-1.040	-0.900	-0.001	-0.019	-0.121	0.000
6	B	24	ALA	0	0.004	0.004	7.008	-0.181	-0.181	0.000	0.000	0.000	0.000
7	B	25	TRP	0	0.011	0.009	8.137	-0.201	-0.201	0.000	0.000	0.000	0.000
8	B	26	ASP	-1	-0.818	-0.903	8.891	0.946	0.946	0.000	0.000	0.000	0.000
9	B	27	VAL	0	-0.054	-0.017	11.197	-0.123	-0.123	0.000	0.000	0.000	0.000
10	B	28	HIS	0	0.022	0.015	12.807	-0.080	-0.080	0.000	0.000	0.000	0.000
11	B	29	LEU	0	0.004	0.004	13.211	-0.060	-0.060	0.000	0.000	0.000	0.000
12	B	30	ALA	0	0.009	0.012	15.425	-0.052	-0.052	0.000	0.000	0.000	0.000
13	B	31	ASP	-1	-0.779	-0.870	17.214	0.133	0.133	0.000	0.000	0.000	0.000
14	B	32	SER	0	-0.075	-0.043	18.526	-0.027	-0.027	0.000	0.000	0.000	0.000
15	B	33	VAL	0	0.015	-0.004	19.949	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	34	ALA	0	-0.003	0.002	21.520	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	35	ARG	1	0.825	0.879	21.174	-0.160	-0.160	0.000	0.000	0.000	0.000
18	B	36	MET	0	-0.077	-0.019	22.839	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	37	GLY	0	-0.027	-0.008	27.011	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	38	LEU	0	-0.078	-0.026	26.585	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	39	ALA	0	0.004	-0.007	27.547	0.008	0.008	0.000	0.000	0.000	0.000
22	B	40	HIS	1	0.778	0.884	27.399	-0.061	-0.061	0.000	0.000	0.000	0.000
23	B	41	PRO	0	0.006	0.033	23.359	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	42	TRP	0	-0.029	-0.033	22.957	0.011	0.011	0.000	0.000	0.000	0.000
25	B	43	GLY	0	0.038	0.019	24.001	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	44	VAL	0	-0.005	-0.009	24.114	0.004	0.004	0.000	0.000	0.000	0.000
27	B	45	VAL	0	-0.030	-0.024	23.156	0.003	0.003	0.000	0.000	0.000	0.000
28	B	46	ALA	0	-0.023	-0.007	24.190	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	47	ALA	0	0.010	-0.011	24.740	0.003	0.003	0.000	0.000	0.000	0.000
30	B	48	GLU	-1	-0.800	-0.873	26.660	0.001	0.001	0.000	0.000	0.000	0.000
31	B	49	PHE	0	0.012	-0.014	26.716	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	50	ASP	-1	-0.810	-0.882	29.437	-0.027	-0.027	0.000	0.000	0.000	0.000
33	B	51	ASP	-1	-0.774	-0.869	31.242	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	52	SER	0	-0.089	-0.062	33.567	0.000	0.000	0.000	0.000	0.000	0.000
35	B	53	LEU	0	-0.009	-0.013	30.674	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	54	LEU	0	0.011	0.026	33.781	0.000	0.000	0.000	0.000	0.000	0.000
37	B	55	PRO	0	-0.004	0.001	35.914	0.000	0.000	0.000	0.000	0.000	0.000
38	B	56	LEU	0	-0.078	-0.030	35.434	0.000	0.000	0.000	0.000	0.000	0.000
39	B	57	SER	0	-0.020	-0.010	35.419	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	58	ARG	1	0.810	0.888	29.992	0.029	0.029	0.000	0.000	0.000	0.000
41	B	59	LEU	0	0.049	0.031	28.957	0.001	0.001	0.000	0.000	0.000	0.000
42	B	60	ASN	0	0.004	0.008	26.269	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	61	ALA	0	0.040	0.016	23.577	0.004	0.004	0.000	0.000	0.000	0.000
44	B	62	THR	0	-0.050	-0.043	25.064	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	63	ARG	1	0.776	0.846	23.104	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	64	LEU	0	-0.014	0.008	20.814	0.006	0.006	0.000	0.000	0.000	0.000
47	B	65	ILE	0	-0.011	0.010	19.803	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	66	VAL	0	0.022	0.008	20.006	0.001	0.001	0.000	0.000	0.000	0.000
49	B	67	ARG	1	0.845	0.940	18.099	-0.160	-0.160	0.000	0.000	0.000	0.000
50	B	68	PHE	0	0.048	0.011	18.119	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	69	PRO	0	0.027	0.000	20.316	0.014	0.014	0.000	0.000	0.000	0.000
52	B	70	ASP	-1	-0.782	-0.863	15.865	0.204	0.204	0.000	0.000	0.000	0.000
53	B	71	GLY	0	0.038	0.021	16.924	0.031	0.031	0.000	0.000	0.000	0.000
54	B	72	THR	0	-0.084	-0.078	13.355	0.023	0.023	0.000	0.000	0.000	0.000
55	B	73	LEU	0	-0.043	-0.016	15.820	-0.025	-0.025	0.000	0.000	0.000	0.000
56	B	74	ILE	0	-0.026	-0.003	14.500	0.009	0.009	0.000	0.000	0.000	0.000
57	B	75	ASP	-1	-0.792	-0.916	15.561	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	76	THR	0	-0.032	-0.037	15.977	-0.022	-0.022	0.000	0.000	0.000	0.000
59	B	77	GLU	-1	-0.833	-0.877	18.156	-0.029	-0.029	0.000	0.000	0.000	0.000
60	B	78	ARG	1	0.828	0.914	14.976	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	79	ALA	0	0.011	0.012	11.019	-0.034	-0.034	0.000	0.000	0.000	0.000
62	B	80	ASP	-1	-0.772	-0.866	11.819	-0.025	-0.025	0.000	0.000	0.000	0.000
63	B	81	ASN	0	-0.050	-0.037	13.839	-0.048	-0.048	0.000	0.000	0.000	0.000
64	B	82	LEU	0	0.027	0.025	16.129	0.014	0.014	0.000	0.000	0.000	0.000
65	B	83	PRO	0	-0.014	0.013	18.731	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	84	PRO	0	-0.015	-0.012	19.016	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	85	VAL	0	-0.009	-0.001	21.841	0.007	0.007	0.000	0.000	0.000	0.000
68	B	86	CYS	0	-0.005	0.002	25.682	0.001	0.001	0.000	0.000	0.000	0.000
69	B	87	ASP	-1	-0.765	-0.849	27.616	-0.027	-0.027	0.000	0.000	0.000	0.000
70	B	88	LEU	0	0.018	0.003	30.313	0.002	0.002	0.000	0.000	0.000	0.000
71	B	89	SER	0	0.000	-0.027	33.492	0.002	0.002	0.000	0.000	0.000	0.000
72	B	90	THR	0	-0.093	-0.053	31.308	0.000	0.000	0.000	0.000	0.000	0.000
73	B	91	VAL	0	-0.032	-0.003	33.655	0.002	0.002	0.000	0.000	0.000	0.000
74	B	92	SER	0	-0.004	-0.013	36.237	0.002	0.002	0.000	0.000	0.000	0.000
75	B	93	ASP	-1	-0.849	-0.906	38.439	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	94	ARG	1	0.835	0.923	36.431	0.001	0.001	0.000	0.000	0.000	0.000
77	B	95	SER	0	0.039	0.011	40.443	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	96	LEU	0	-0.019	-0.002	37.761	0.000	0.000	0.000	0.000	0.000	0.000
79	B	97	VAL	0	-0.009	-0.014	33.029	0.000	0.000	0.000	0.000	0.000	0.000
80	B	98	ASP	-1	-0.818	-0.890	32.806	0.015	0.015	0.000	0.000	0.000	0.000
81	B	99	ILE	0	-0.005	0.000	27.552	0.000	0.000	0.000	0.000	0.000	0.000
82	B	100	VAL	0	0.009	-0.012	25.845	0.004	0.004	0.000	0.000	0.000	0.000
83	B	101	LEU	0	0.017	0.016	20.171	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	102	ALA	0	-0.016	-0.016	21.182	0.010	0.010	0.000	0.000	0.000	0.000
85	B	103	LEU	0	0.009	0.007	14.025	-0.010	-0.010	0.000	0.000	0.000	0.000
86	B	104	PRO	0	-0.017	0.001	14.794	0.011	0.011	0.000	0.000	0.000	0.000
87	B	105	LEU	0	0.031	0.007	15.725	0.033	0.033	0.000	0.000	0.000	0.000
88	B	106	LEU	0	-0.020	-0.004	9.607	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	107	ASN	0	-0.006	-0.005	13.186	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	108	ALA	0	0.026	0.008	11.854	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	109	ASN	0	0.000	0.004	12.138	0.007	0.007	0.000	0.000	0.000	0.000
92	B	110	GLY	0	0.017	0.012	12.767	-0.031	-0.031	0.000	0.000	0.000	0.000
93	B	111	GLY	0	-0.021	0.001	9.514	0.004	0.004	0.000	0.000	0.000	0.000
94	B	112	ASN	0	0.017	-0.008	8.531	0.003	0.003	0.000	0.000	0.000	0.000
95	B	113	LEU	0	0.004	0.000	3.580	-0.141	0.126	0.006	-0.044	-0.230	0.000
96	B	114	ASP	-1	-0.785	-0.885	7.708	-0.154	-0.154	0.000	0.000	0.000	0.000
97	B	115	ASN	0	-0.068	-0.026	8.953	-0.084	-0.084	0.000	0.000	0.000	0.000
98	B	116	GLY	0	0.026	0.015	10.919	0.027	0.027	0.000	0.000	0.000	0.000
99	B	117	SER	0	-0.036	-0.020	13.320	0.026	0.026	0.000	0.000	0.000	0.000
100	B	118	GLU	-1	-0.879	-0.934	15.061	-0.069	-0.069	0.000	0.000	0.000	0.000
101	B	119	SER	0	-0.102	-0.088	16.014	0.001	0.001	0.000	0.000	0.000	0.000
102	B	120	GLU	-1	-0.826	-0.886	18.095	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	121	ARG	1	0.835	0.923	13.564	-0.019	-0.019	0.000	0.000	0.000	0.000
104	B	122	PRO	0	0.025	0.019	16.518	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	123	ARG	1	0.815	0.890	10.887	0.095	0.095	0.000	0.000	0.000	0.000
106	B	124	ARG	1	0.812	0.914	10.377	-0.255	-0.255	0.000	0.000	0.000	0.000
107	B	125	TRP	0	-0.009	-0.021	7.302	0.157	0.157	0.000	0.000	0.000	0.000
108	B	126	LYS	1	0.947	0.979	8.704	0.107	0.107	0.000	0.000	0.000	0.000
109	B	127	SER	0	0.029	0.007	5.673	-0.155	-0.155	0.000	0.000	0.000	0.000
110	B	128	GLU	-1	-0.826	-0.888	6.387	-0.115	-0.115	0.000	0.000	0.000	0.000
111	B	129	ARG	1	1.001	1.002	7.205	0.167	0.167	0.000	0.000	0.000	0.000
112	B	144	ALA	0	-0.040	-0.023	5.386	0.089	0.089	0.000	0.000	0.000	0.000
113	B	145	VAL	0	-0.028	-0.012	3.396	-1.295	-0.669	0.015	-0.189	-0.452	-0.001
114	B	146	LEU	0	0.001	0.007	2.623	-3.154	-0.855	3.725	-1.314	-4.710	0.018
115	B	147	ARG	1	0.784	0.857	4.698	0.073	0.152	-0.001	-0.009	-0.068	0.000
116	B	148	HIS	0	-0.009	-0.018	8.542	0.138	0.138	0.000	0.000	0.000	0.000
117	B	149	ASN	0	-0.074	-0.044	11.399	-0.077	-0.077	0.000	0.000	0.000	0.000
118	B	150	LEU	0	-0.019	-0.002	13.961	0.012	0.012	0.000	0.000	0.000	0.000
119	B	151	THR	0	-0.014	-0.024	16.859	-0.017	-0.017	0.000	0.000	0.000	0.000
120	B	152	LEU	0	0.020	0.017	20.347	0.009	0.009	0.000	0.000	0.000	0.000
121	B	153	ARG	1	0.864	0.932	22.598	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	154	MET	0	0.037	0.022	25.974	0.001	0.001	0.000	0.000	0.000	0.000
123	B	155	ALA	0	0.010	0.000	29.570	0.001	0.001	0.000	0.000	0.000	0.000
124	B	156	HIS	0	-0.034	-0.020	31.282	0.002	0.002	0.000	0.000	0.000	0.000
125	B	157	GLN	0	0.013	0.014	28.024	0.000	0.000	0.000	0.000	0.000	0.000
126	B	158	GLU	-1	-0.892	-0.942	27.838	0.014	0.014	0.000	0.000	0.000	0.000
127	B	159	ASN	0	0.000	-0.014	25.155	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	160	ALA	0	0.030	0.018	24.128	0.006	0.006	0.000	0.000	0.000	0.000
129	B	161	ALA	0	0.003	0.014	20.322	0.007	0.007	0.000	0.000	0.000	0.000
130	B	162	TRP	0	-0.019	-0.022	19.400	0.006	0.006	0.000	0.000	0.000	0.000
131	B	163	LEU	0	-0.014	0.018	17.371	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	164	THR	0	-0.022	-0.030	21.231	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	165	CYS	0	0.016	0.010	23.759	0.008	0.008	0.000	0.000	0.000	0.000
134	B	166	PRO	0	-0.028	-0.003	25.578	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	167	VAL	0	-0.019	-0.005	25.078	0.003	0.003	0.000	0.000	0.000	0.000
136	B	168	THR	0	0.025	-0.014	28.101	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	169	ARG	1	0.729	0.855	31.369	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	170	LEU	0	-0.021	0.010	32.980	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	171	VAL	0	0.022	-0.006	36.275	0.002	0.002	0.000	0.000	0.000	0.000
140	B	172	ARG	1	0.845	0.907	39.689	0.005	0.005	0.000	0.000	0.000	0.000
141	B	173	ASP	-1	-0.782	-0.865	42.649	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	174	ALA	0	0.001	-0.005	45.351	0.000	0.000	0.000	0.000	0.000	0.000
143	B	175	GLN	0	-0.041	-0.032	46.203	0.001	0.001	0.000	0.000	0.000	0.000
144	B	176	GLY	0	0.008	0.010	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	177	GLN	0	-0.055	-0.033	40.914	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	178	TRP	0	-0.027	-0.006	37.133	0.002	0.002	0.000	0.000	0.000	0.000
147	B	179	CYS	0	-0.010	-0.012	38.366	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	180	ARG	1	0.869	0.884	32.461	0.005	0.005	0.000	0.000	0.000	0.000
149	B	181	ASP	-1	-0.791	-0.877	36.824	0.010	0.010	0.000	0.000	0.000	0.000
150	B	182	PRO	0	0.015	-0.003	38.096	0.002	0.002	0.000	0.000	0.000	0.000
151	B	183	ARG	1	0.787	0.878	40.081	-0.011	-0.011	0.000	0.000	0.000	0.000
152	B	184	PHE	0	-0.044	-0.003	31.278	0.002	0.002	0.000	0.000	0.000	0.000
153	B	185	ILE	0	0.011	0.004	34.404	0.000	0.000	0.000	0.000	0.000	0.000
154	B	186	PRO	0	0.001	0.014	29.388	0.001	0.001	0.000	0.000	0.000	0.000
155	B	187	PRO	0	0.023	-0.003	28.536	0.001	0.001	0.000	0.000	0.000	0.000
156	B	188	LEU	0	-0.042	0.008	28.616	0.002	0.002	0.000	0.000	0.000	0.000
157	B	189	LEU	0	-0.016	-0.017	22.801	0.005	0.005	0.000	0.000	0.000	0.000
158	B	190	THR	0	-0.022	-0.031	27.414	0.004	0.004	0.000	0.000	0.000	0.000
159	B	191	LEU	0	0.023	0.019	29.900	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	192	SER	0	0.035	-0.021	31.221	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	193	ALA	0	-0.062	-0.006	28.952	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	194	SER	0	-0.006	-0.001	30.961	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	195	PRO	0	0.049	0.011	33.891	0.001	0.001	0.000	0.000	0.000	0.000
164	B	196	SER	0	0.027	0.037	36.981	0.000	0.000	0.000	0.000	0.000	0.000
165	B	197	LEU	0	0.060	0.035	36.070	0.000	0.000	0.000	0.000	0.000	0.000
166	B	198	MET	0	-0.024	-0.020	36.022	0.001	0.001	0.000	0.000	0.000	0.000
167	B	199	THR	0	-0.025	-0.007	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	200	GLU	-1	-0.866	-0.946	42.044	0.019	0.019	0.000	0.000	0.000	0.000
169	B	201	LEU	0	-0.031	-0.022	40.351	0.001	0.001	0.000	0.000	0.000	0.000
170	B	202	LEU	0	-0.013	0.006	41.293	0.000	0.000	0.000	0.000	0.000	0.000
171	B	203	GLU	-1	-0.934	-0.968	44.611	0.012	0.012	0.000	0.000	0.000	0.000
172	B	204	LEU	0	-0.022	-0.010	45.710	0.000	0.000	0.000	0.000	0.000	0.000
173	B	205	LEU	0	-0.007	-0.004	44.662	0.000	0.000	0.000	0.000	0.000	0.000
174	B	206	HIS	0	0.031	0.018	47.746	0.000	0.000	0.000	0.000	0.000	0.000
175	B	207	HIS	0	-0.023	-0.014	50.505	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	208	LEU	0	-0.007	-0.005	48.707	0.000	0.000	0.000	0.000	0.000	0.000
177	B	209	GLN	0	-0.045	-0.040	48.680	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	210	ALA	0	-0.008	0.001	53.089	0.000	0.000	0.000	0.000	0.000	0.000
179	B	211	ARG	1	0.843	0.908	55.769	-0.015	-0.015	0.000	0.000	0.000	0.000
180	B	212	ARG	1	0.927	0.972	52.121	-0.019	-0.019	0.000	0.000	0.000	0.000
181	B	213	GLN	0	-0.025	-0.027	56.662	0.000	0.000	0.000	0.000	0.000	0.000
182	B	214	ARG	1	0.937	0.988	58.816	-0.013	-0.013	0.000	0.000	0.000	0.000
183	B	215	LEU	0	-0.005	-0.027	58.349	0.000	0.000	0.000	0.000	0.000	0.000
184	B	216	MET	0	-0.011	-0.001	57.591	0.000	0.000	0.000	0.000	0.000	0.000
185	B	217	SER	0	-0.052	-0.028	61.520	0.000	0.000	0.000	0.000	0.000	0.000
186	B	218	MET	0	-0.066	-0.007	64.486	0.000	0.000	0.000	0.000	0.000	0.000
187	B	219	ARG	1	0.792	0.910	63.303	-0.016	-0.016	0.000	0.000	0.000	0.000
188	B	220	ARG	1	0.842	0.909	65.958	-0.014	-0.014	0.000	0.000	0.000	0.000
189	B	221	GLU	-1	-0.828	-0.892	68.223	0.013	0.013	0.000	0.000	0.000	0.000
190	B	222	ASN	0	0.000	-0.006	70.364	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	223	ASN	0	-0.027	-0.010	70.381	0.001	0.001	0.000	0.000	0.000	0.000
192	B	224	ALA	0	0.017	-0.003	66.552	0.000	0.000	0.000	0.000	0.000	0.000
193	B	225	ARG	1	0.840	0.894	64.853	-0.013	-0.013	0.000	0.000	0.000	0.000
194	B	226	LEU	0	0.004	0.004	60.897	0.000	0.000	0.000	0.000	0.000	0.000
195	B	227	ALA	0	-0.001	0.003	64.528	0.001	0.001	0.000	0.000	0.000	0.000
196	B	228	ASP	-1	-0.866	-0.910	66.265	0.014	0.014	0.000	0.000	0.000	0.000
197	B	229	PHE	0	-0.006	-0.009	63.732	0.000	0.000	0.000	0.000	0.000	0.000
198	B	230	ALA	0	0.006	0.013	67.635	0.000	0.000	0.000	0.000	0.000	0.000
199	B	231	VAL	0	0.011	-0.009	68.240	0.000	0.000	0.000	0.000	0.000	0.000
200	B	232	ALA	0	-0.010	0.007	69.196	0.000	0.000	0.000	0.000	0.000	0.000
201	B	233	ASP	-1	-0.827	-0.933	66.709	0.015	0.015	0.000	0.000	0.000	0.000
202	B	234	VAL	0	0.019	0.006	63.681	0.001	0.001	0.000	0.000	0.000	0.000
203	B	235	SER	0	0.035	0.029	61.983	0.001	0.001	0.000	0.000	0.000	0.000
204	B	236	LEU	0	0.005	0.003	61.160	0.001	0.001	0.000	0.000	0.000	0.000
205	B	237	PHE	0	0.004	0.004	59.266	0.000	0.000	0.000	0.000	0.000	0.000
206	B	238	TRP	0	0.022	0.000	55.621	0.001	0.001	0.000	0.000	0.000	0.000
207	B	239	LEU	0	0.006	0.010	56.559	0.001	0.001	0.000	0.000	0.000	0.000
208	B	240	LEU	0	-0.008	0.001	55.982	0.001	0.001	0.000	0.000	0.000	0.000
209	B	241	ASN	0	-0.041	-0.010	54.294	0.001	0.001	0.000	0.000	0.000	0.000
210	B	242	ALA	0	0.055	0.039	52.195	0.001	0.001	0.000	0.000	0.000	0.000
211	B	243	LEU	0	-0.007	-0.007	51.177	0.001	0.001	0.000	0.000	0.000	0.000
212	B	244	ASN	0	-0.044	-0.059	51.260	0.000	0.000	0.000	0.000	0.000	0.000
213	B	245	SER	0	-0.027	-0.012	49.123	0.001	0.001	0.000	0.000	0.000	0.000
214	B	246	ALA	0	0.003	0.002	46.810	0.001	0.001	0.000	0.000	0.000	0.000
215	B	247	GLU	-1	-0.786	-0.865	46.339	0.023	0.023	0.000	0.000	0.000	0.000
216	B	248	PRO	0	-0.036	-0.015	46.251	0.000	0.000	0.000	0.000	0.000	0.000
217	B	249	VAL	0	0.018	0.010	41.632	0.001	0.001	0.000	0.000	0.000	0.000
218	B	250	LEU	0	0.007	-0.023	41.775	0.001	0.001	0.000	0.000	0.000	0.000
219	B	251	LYS	1	0.832	0.924	42.299	-0.025	-0.025	0.000	0.000	0.000	0.000
220	B	252	GLU	-1	-0.735	-0.826	37.730	0.043	0.043	0.000	0.000	0.000	0.000
221	B	253	LEU	0	-0.068	-0.047	36.624	0.001	0.001	0.000	0.000	0.000	0.000
222	B	254	LEU	0	-0.046	-0.033	37.494	0.000	0.000	0.000	0.000	0.000	0.000
223	B	255	ASP	-1	-0.885	-0.933	39.040	0.024	0.024	0.000	0.000	0.000	0.000
224	B	256	MET	0	-0.052	-0.027	32.446	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	257	PRO	0	0.026	0.040	34.539	0.005	0.005	0.000	0.000	0.000	0.000
226	B	258	TYR	0	-0.049	-0.029	29.484	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	259	ARG	1	0.795	0.861	29.292	-0.040	-0.040	0.000	0.000	0.000	0.000
228	B	260	HIS	0	0.076	0.036	27.546	-0.008	-0.008	0.000	0.000	0.000	0.000
229	B	261	PRO	0	0.061	0.023	30.636	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	262	GLU	-1	-0.771	-0.880	30.697	0.072	0.072	0.000	0.000	0.000	0.000
231	B	263	LEU	0	-0.054	-0.015	31.928	0.000	0.000	0.000	0.000	0.000	0.000
232	B	264	LEU	0	0.051	0.019	35.597	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	265	TYR	0	-0.016	-0.039	37.409	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	266	ARG	1	0.876	0.946	34.168	-0.060	-0.060	0.000	0.000	0.000	0.000
235	B	267	GLU	-1	-0.771	-0.854	40.032	0.040	0.040	0.000	0.000	0.000	0.000
236	B	268	LEU	0	0.010	0.001	41.423	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	269	ALA	0	0.038	0.020	42.931	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	270	ARG	1	0.792	0.871	42.242	-0.041	-0.041	0.000	0.000	0.000	0.000
239	B	271	LEU	0	0.007	0.017	46.167	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	272	ALA	0	0.024	0.006	47.620	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	273	GLY	0	0.019	0.003	48.493	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	274	SER	0	-0.049	-0.038	49.983	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	275	LEU	0	-0.025	-0.015	52.027	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	276	LEU	0	-0.010	-0.005	51.010	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	277	THR	0	-0.068	-0.035	54.724	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	278	PHE	0	-0.029	-0.021	57.027	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	279	SER	0	-0.054	-0.023	56.851	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	280	LEU	0	-0.004	-0.020	58.872	0.000	0.000	0.000	0.000	0.000	0.000
249	B	281	GLU	-1	-0.914	-0.934	58.597	0.014	0.014	0.000	0.000	0.000	0.000
250	B	282	HIS	0	-0.034	-0.024	54.016	0.001	0.001	0.000	0.000	0.000	0.000
251	B	283	ASN	0	0.031	0.012	54.439	0.000	0.000	0.000	0.000	0.000	0.000
252	B	284	VAL	0	0.013	-0.003	49.896	0.001	0.001	0.000	0.000	0.000	0.000
253	B	285	ASP	-1	-0.863	-0.937	49.162	0.024	0.024	0.000	0.000	0.000	0.000
254	B	286	ALA	0	-0.045	-0.004	48.989	0.000	0.000	0.000	0.000	0.000	0.000
255	B	287	VAL	0	-0.020	-0.009	44.717	0.000	0.000	0.000	0.000	0.000	0.000
256	B	288	PRO	0	-0.002	0.018	42.461	0.001	0.001	0.000	0.000	0.000	0.000
257	B	289	ALA	0	0.033	0.030	40.099	0.002	0.002	0.000	0.000	0.000	0.000
258	B	290	TYR	0	-0.030	-0.038	32.491	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	291	HIS	0	0.033	0.006	35.581	0.006	0.006	0.000	0.000	0.000	0.000
260	B	292	HIS	0	-0.022	0.009	28.132	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	293	GLU	-1	-0.799	-0.916	30.469	0.058	0.058	0.000	0.000	0.000	0.000
262	B	294	THR	0	-0.050	-0.022	32.461	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	295	PRO	0	0.047	0.027	33.657	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	296	GLU	-1	-0.750	-0.857	36.758	0.017	0.017	0.000	0.000	0.000	0.000
265	B	297	ASN	0	-0.043	-0.028	39.111	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	298	VAL	0	-0.061	-0.026	37.626	0.000	0.000	0.000	0.000	0.000	0.000
267	B	299	PHE	0	0.019	0.006	36.031	0.000	0.000	0.000	0.000	0.000	0.000
268	B	300	PRO	0	0.093	0.049	40.641	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	301	PRO	0	0.001	0.007	43.327	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	302	LEU	0	0.039	0.035	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	303	LEU	0	0.024	0.009	42.051	0.000	0.000	0.000	0.000	0.000	0.000
272	B	304	SER	0	-0.034	-0.015	46.428	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	305	LEU	0	-0.030	-0.010	49.111	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	306	LEU	0	0.012	-0.003	46.316	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	307	ASN	0	-0.004	0.000	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	308	ARG	1	0.953	0.984	51.518	-0.017	-0.017	0.000	0.000	0.000	0.000
277	B	309	LEU	0	-0.022	-0.011	52.198	0.000	0.000	0.000	0.000	0.000	0.000
278	B	310	LEU	0	0.008	0.012	51.483	0.000	0.000	0.000	0.000	0.000	0.000
279	B	311	GLU	-1	-0.938	-0.953	55.594	0.013	0.013	0.000	0.000	0.000	0.000
280	B	312	ALA	0	0.018	0.014	58.314	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	313	SER	0	-0.067	-0.036	57.856	0.000	0.000	0.000	0.000	0.000	0.000
282	B	314	LEU	0	-0.063	-0.054	59.937	0.000	0.000	0.000	0.000	0.000	0.000
283	B	315	PRO	0	0.015	0.013	62.611	0.000	0.000	0.000	0.000	0.000	0.000
284	B	316	SER	0	0.021	0.006	65.631	0.000	0.000	0.000	0.000	0.000	0.000
285	B	317	ARG	1	0.748	0.852	67.790	-0.012	-0.012	0.000	0.000	0.000	0.000
286	B	318	VAL	0	-0.006	-0.005	70.925	0.000	0.000	0.000	0.000	0.000	0.000
287	B	319	VAL	0	-0.032	-0.014	74.414	0.000	0.000	0.000	0.000	0.000	0.000
288	B	320	PHE	0	-0.008	-0.001	77.174	0.000	0.000	0.000	0.000	0.000	0.000
289	B	321	ILE	0	0.018	0.004	80.337	0.000	0.000	0.000	0.000	0.000	0.000
290	B	322	GLU	-1	-0.914	-0.966	82.900	0.009	0.009	0.000	0.000	0.000	0.000
291	B	323	LEU	0	-0.058	-0.024	86.322	0.000	0.000	0.000	0.000	0.000	0.000
292	B	324	LYS	1	0.943	0.970	88.855	-0.009	-0.009	0.000	0.000	0.000	0.000
293	B	325	GLN	0	-0.008	0.004	92.272	0.000	0.000	0.000	0.000	0.000	0.000
294	B	326	LYS	1	0.817	0.888	95.552	-0.007	-0.007	0.000	0.000	0.000	0.000
295	B	327	GLY	0	0.062	0.037	98.808	0.000	0.000	0.000	0.000	0.000	0.000
296	B	328	VAL	0	-0.026	-0.005	99.840	0.000	0.000	0.000	0.000	0.000	0.000
297	B	329	MET	0	-0.010	0.011	97.939	0.000	0.000	0.000	0.000	0.000	0.000
298	B	330	TRP	0	0.013	0.001	92.618	0.000	0.000	0.000	0.000	0.000	0.000
299	B	331	GLU	-1	-0.798	-0.884	92.219	0.007	0.007	0.000	0.000	0.000	0.000
300	B	332	GLY	0	-0.003	0.010	88.045	0.000	0.000	0.000	0.000	0.000	0.000
301	B	333	ALA	0	-0.005	-0.003	85.699	0.000	0.000	0.000	0.000	0.000	0.000
302	B	334	LEU	0	-0.017	-0.017	82.847	0.000	0.000	0.000	0.000	0.000	0.000
303	B	335	HIS	0	0.053	0.027	81.912	0.000	0.000	0.000	0.000	0.000	0.000
304	B	336	ASP	-1	-0.792	-0.876	75.710	0.012	0.012	0.000	0.000	0.000	0.000
305	B	337	ALA	0	0.072	0.028	74.691	0.000	0.000	0.000	0.000	0.000	0.000
306	B	338	ARG	1	0.892	0.931	71.505	-0.012	-0.012	0.000	0.000	0.000	0.000
307	B	339	LEU	0	-0.042	-0.026	74.561	0.000	0.000	0.000	0.000	0.000	0.000
308	B	340	ARG	1	0.796	0.894	76.456	-0.010	-0.010	0.000	0.000	0.000	0.000
309	B	341	GLU	-1	-0.795	-0.865	70.320	0.012	0.012	0.000	0.000	0.000	0.000
310	B	342	GLY	0	0.003	-0.003	73.817	0.000	0.000	0.000	0.000	0.000	0.000
311	B	343	ALA	0	-0.039	-0.017	74.636	0.000	0.000	0.000	0.000	0.000	0.000
312	B	344	ASP	-1	-0.842	-0.896	76.059	0.008	0.008	0.000	0.000	0.000	0.000
313	B	345	PHE	0	0.034	0.003	78.910	0.000	0.000	0.000	0.000	0.000	0.000
314	B	346	TRP	0	0.026	-0.010	78.044	0.000	0.000	0.000	0.000	0.000	0.000
315	B	347	LEU	0	0.012	0.010	83.039	0.000	0.000	0.000	0.000	0.000	0.000
316	B	348	SER	0	-0.025	-0.009	84.218	0.000	0.000	0.000	0.000	0.000	0.000
317	B	349	VAL	0	-0.015	-0.010	86.251	0.000	0.000	0.000	0.000	0.000	0.000
318	B	350	ARG	1	0.803	0.866	86.754	-0.007	-0.007	0.000	0.000	0.000	0.000
319	B	351	SER	0	0.013	-0.008	91.955	0.000	0.000	0.000	0.000	0.000	0.000
320	B	352	SER	0	0.006	0.013	95.751	0.000	0.000	0.000	0.000	0.000	0.000
321	B	353	MET	0	-0.059	-0.005	97.490	0.000	0.000	0.000	0.000	0.000	0.000
322	B	354	PRO	0	0.015	0.008	96.514	0.000	0.000	0.000	0.000	0.000	0.000
323	B	355	GLY	0	0.071	0.037	92.785	0.000	0.000	0.000	0.000	0.000	0.000
324	B	356	HIS	0	0.033	-0.001	93.364	0.000	0.000	0.000	0.000	0.000	0.000
325	B	357	GLU	-1	-0.837	-0.899	94.464	0.005	0.005	0.000	0.000	0.000	0.000
326	B	358	LEU	0	0.071	0.026	92.905	0.000	0.000	0.000	0.000	0.000	0.000
327	B	359	GLN	0	0.003	-0.016	89.709	0.000	0.000	0.000	0.000	0.000	0.000
328	B	360	THR	0	-0.071	-0.019	93.365	0.000	0.000	0.000	0.000	0.000	0.000
329	B	361	LYS	1	0.855	0.910	96.530	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	362	PHE	0	0.066	0.026	92.041	0.000	0.000	0.000	0.000	0.000	0.000
331	B	363	PRO	0	-0.001	-0.005	92.213	0.000	0.000	0.000	0.000	0.000	0.000
332	B	364	GLN	0	-0.085	-0.029	94.501	0.000	0.000	0.000	0.000	0.000	0.000
333	B	365	LEU	0	-0.018	-0.016	98.235	0.000	0.000	0.000	0.000	0.000	0.000
334	B	366	CYS	0	-0.078	-0.023	94.821	0.000	0.000	0.000	0.000	0.000	0.000
335	B	367	LYS	1	0.869	0.936	96.056	-0.005	-0.005	0.000	0.000	0.000	0.000
336	B	368	ALA	0	0.046	0.015	92.150	0.000	0.000	0.000	0.000	0.000	0.000
337	B	369	GLY	0	0.009	-0.007	94.155	0.000	0.000	0.000	0.000	0.000	0.000
338	B	370	SER	0	-0.030	-0.036	93.952	0.000	0.000	0.000	0.000	0.000	0.000
339	B	371	PRO	0	-0.026	-0.002	90.707	0.000	0.000	0.000	0.000	0.000	0.000
340	B	372	ASP	-1	-0.832	-0.900	92.726	0.006	0.006	0.000	0.000	0.000	0.000
341	B	373	ASP	-1	-0.833	-0.896	95.086	0.006	0.006	0.000	0.000	0.000	0.000
342	B	374	VAL	0	-0.077	-0.035	97.263	0.000	0.000	0.000	0.000	0.000	0.000
343	B	375	SER	0	-0.004	-0.009	99.636	0.000	0.000	0.000	0.000	0.000	0.000
344	B	376	GLU	-1	-0.948	-0.983	100.611	0.006	0.006	0.000	0.000	0.000	0.000
345	B	377	VAL	0	-0.028	-0.035	102.619	0.000	0.000	0.000	0.000	0.000	0.000
346	B	378	VAL	0	0.035	0.022	98.367	0.000	0.000	0.000	0.000	0.000	0.000
347	B	379	ASN	0	-0.039	-0.026	101.733	0.000	0.000	0.000	0.000	0.000	0.000
348	B	380	VAL	0	-0.018	-0.009	100.999	0.000	0.000	0.000	0.000	0.000	0.000
349	B	381	ALA	0	0.011	0.013	96.468	0.000	0.000	0.000	0.000	0.000	0.000
350	B	382	LEU	0	-0.006	0.003	92.989	0.000	0.000	0.000	0.000	0.000	0.000
351	B	383	SER	0	0.001	-0.003	94.007	0.000	0.000	0.000	0.000	0.000	0.000
352	B	384	GLY	0	0.016	0.009	90.033	0.000	0.000	0.000	0.000	0.000	0.000
353	B	385	VAL	0	0.017	0.001	88.776	0.000	0.000	0.000	0.000	0.000	0.000
354	B	386	ILE	0	-0.018	-0.008	88.801	0.000	0.000	0.000	0.000	0.000	0.000
355	B	387	ILE	0	-0.003	0.012	88.352	0.000	0.000	0.000	0.000	0.000	0.000
356	B	388	ARG	1	0.836	0.874	82.169	-0.006	-0.006	0.000	0.000	0.000	0.000
357	B	389	PRO	0	-0.004	-0.001	86.636	0.000	0.000	0.000	0.000	0.000	0.000
358	B	390	VAL	0	-0.051	-0.026	82.133	0.000	0.000	0.000	0.000	0.000	0.000
359	B	391	THR	0	0.004	-0.014	80.051	0.000	0.000	0.000	0.000	0.000	0.000
360	B	392	HIS	0	0.004	0.020	75.765	0.000	0.000	0.000	0.000	0.000	0.000
361	B	393	VAL	0	0.038	0.030	77.753	0.000	0.000	0.000	0.000	0.000	0.000
362	B	394	PRO	0	-0.028	-0.021	73.957	0.000	0.000	0.000	0.000	0.000	0.000
363	B	395	ALA	0	0.038	0.012	73.285	0.000	0.000	0.000	0.000	0.000	0.000
364	B	396	ALA	0	-0.033	0.000	74.752	0.000	0.000	0.000	0.000	0.000	0.000
365	B	397	ILE	0	0.038	0.013	72.042	0.000	0.000	0.000	0.000	0.000	0.000
366	B	398	PRO	0	-0.035	-0.001	75.828	0.000	0.000	0.000	0.000	0.000	0.000
367	B	399	LEU	0	0.013	0.003	76.748	0.000	0.000	0.000	0.000	0.000	0.000
368	B	400	ARG	1	0.876	0.926	80.494	-0.008	-0.008	0.000	0.000	0.000	0.000
369	B	401	LEU	0	0.018	0.014	84.249	0.000	0.000	0.000	0.000	0.000	0.000
370	B	402	GLU	-1	-0.893	-0.944	85.979	0.006	0.006	0.000	0.000	0.000	0.000
371	B	403	ASN	0	-0.040	-0.006	86.261	0.000	0.000	0.000	0.000	0.000	0.000
372	B	404	GLN	0	-0.024	0.009	87.420	0.000	0.000	0.000	0.000	0.000	0.000
373	B	405	TYR	0	0.026	0.002	83.067	0.000	0.000	0.000	0.000	0.000	0.000
374	B	406	PHE	0	0.005	-0.013	85.970	0.000	0.000	0.000	0.000	0.000	0.000
375	B	407	ALA	0	-0.001	0.019	82.995	0.000	0.000	0.000	0.000	0.000	0.000
376	B	408	LEU	0	-0.006	-0.015	84.166	0.000	0.000	0.000	0.000	0.000	0.000
377	B	409	ASP	-1	-0.783	-0.839	83.768	0.006	0.006	0.000	0.000	0.000	0.000
378	B	410	LEU	0	-0.025	-0.025	83.649	0.000	0.000	0.000	0.000	0.000	0.000
379	B	411	SER	0	-0.030	-0.026	84.173	0.000	0.000	0.000	0.000	0.000	0.000
380	B	412	THR	0	0.019	-0.008	82.412	0.000	0.000	0.000	0.000	0.000	0.000
381	B	413	ASP	-1	-0.837	-0.905	84.313	0.006	0.006	0.000	0.000	0.000	0.000
382	B	414	ALA	0	-0.003	0.009	87.687	0.000	0.000	0.000	0.000	0.000	0.000
383	B	415	ALA	0	-0.010	-0.006	82.935	0.000	0.000	0.000	0.000	0.000	0.000
384	B	416	ARG	1	0.847	0.903	84.487	-0.007	-0.007	0.000	0.000	0.000	0.000
385	B	417	ALA	0	0.005	0.008	85.404	0.000	0.000	0.000	0.000	0.000	0.000
386	B	418	MET	0	0.003	-0.008	86.708	0.000	0.000	0.000	0.000	0.000	0.000
387	B	419	LEU	0	-0.005	0.005	80.783	0.000	0.000	0.000	0.000	0.000	0.000
388	B	420	ASP	-1	-0.856	-0.915	84.637	0.008	0.008	0.000	0.000	0.000	0.000
389	B	421	ALA	0	-0.014	-0.001	86.430	0.000	0.000	0.000	0.000	0.000	0.000
390	B	422	GLY	0	-0.022	-0.003	85.470	0.000	0.000	0.000	0.000	0.000	0.000
391	B	423	ARG	1	0.743	0.858	86.459	-0.007	-0.007	0.000	0.000	0.000	0.000
392	B	424	CYS	0	0.009	0.003	87.813	0.000	0.000	0.000	0.000	0.000	0.000
393	B	425	THR	0	0.029	0.018	89.791	0.000	0.000	0.000	0.000	0.000	0.000
394	B	426	PHE	0	0.006	-0.008	88.420	0.000	0.000	0.000	0.000	0.000	0.000
395	B	427	TYR	0	0.102	0.046	94.464	0.000	0.000	0.000	0.000	0.000	0.000
396	B	428	THR	0	-0.009	-0.022	95.803	0.000	0.000	0.000	0.000	0.000	0.000
397	B	429	PRO	0	0.021	0.030	98.837	0.000	0.000	0.000	0.000	0.000	0.000
398	B	430	ALA	0	0.076	0.018	101.975	0.000	0.000	0.000	0.000	0.000	0.000
399	B	431	SER	0	-0.039	-0.015	104.201	0.000	0.000	0.000	0.000	0.000	0.000
400	B	432	LEU	0	-0.012	-0.022	97.362	0.000	0.000	0.000	0.000	0.000	0.000
401	B	433	GLY	0	0.020	0.017	99.610	0.000	0.000	0.000	0.000	0.000	0.000
402	B	434	ASP	-1	-0.943	-0.961	98.453	0.006	0.006	0.000	0.000	0.000	0.000
403	B	435	VAL	0	-0.002	-0.003	95.152	0.000	0.000	0.000	0.000	0.000	0.000
404	B	436	LYS	1	0.835	0.901	89.125	-0.008	-0.008	0.000	0.000	0.000	0.000
405	B	437	LEU	0	0.005	0.013	90.334	0.000	0.000	0.000	0.000	0.000	0.000
406	B	438	GLU	-1	-0.794	-0.849	85.105	0.008	0.008	0.000	0.000	0.000	0.000
407	B	439	LEU	0	0.003	0.005	84.055	0.000	0.000	0.000	0.000	0.000	0.000
408	B	440	PHE	0	0.000	-0.004	79.201	0.000	0.000	0.000	0.000	0.000	0.000
409	B	441	ALA	0	0.007	0.010	78.841	0.000	0.000	0.000	0.000	0.000	0.000
410	B	442	VAL	0	-0.012	-0.006	73.627	0.000	0.000	0.000	0.000	0.000	0.000
411	B	443	LEU	0	0.012	0.008	72.094	0.000	0.000	0.000	0.000	0.000	0.000
412	B	444	ARG	1	0.926	0.956	71.375	-0.008	-0.008	0.000	0.000	0.000	0.000
413	B	445	THR	0	0.015	0.015	66.310	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:19:PHE)