FMO DATABASE

FMODB ID: R9938

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6145848.47836
FMO2-HF: Nuclear repulsion	5983947.276823
FMO2-HF: Total energy	-161901.201536
FMO2-MP2: Total energy	-162374.132669

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.
-12.224	-4.361	6.041	-4.183	-9.722	-0.001

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 : 0.003 / q_NPA : -0.015

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	0.022	-0.006	2.261	-5.909	-2.630	2.275	-2.277	-3.277	-0.018
4	B	22	GLN	0	-0.040	-0.023	3.571	-0.861	-0.122	0.010	-0.236	-0.513	0.002
5	B	23	ALA	0	0.028	0.010	5.248	-0.743	-0.611	-0.001	-0.013	-0.118	0.000
6	B	24	ALA	0	0.012	0.002	7.228	-0.101	-0.101	0.000	0.000	0.000	0.000
7	B	25	TRP	0	0.020	0.011	8.711	-0.135	-0.135	0.000	0.000	0.000	0.000
8	B	26	ASP	-1	-0.792	-0.888	9.434	0.819	0.819	0.000	0.000	0.000	0.000
9	B	27	VAL	0	-0.064	-0.016	11.569	-0.089	-0.089	0.000	0.000	0.000	0.000
10	B	28	HIS	0	0.016	0.007	13.241	-0.058	-0.058	0.000	0.000	0.000	0.000
11	B	29	LEU	0	0.005	0.006	13.691	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	30	ALA	0	0.006	0.009	15.838	-0.039	-0.039	0.000	0.000	0.000	0.000
13	B	31	ASP	-1	-0.805	-0.893	17.501	0.113	0.113	0.000	0.000	0.000	0.000
14	B	32	SER	0	-0.071	-0.036	18.904	-0.023	-0.023	0.000	0.000	0.000	0.000
15	B	33	VAL	0	0.010	-0.001	20.423	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	34	ALA	0	-0.003	-0.003	21.894	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	35	ARG	1	0.861	0.904	22.052	-0.127	-0.127	0.000	0.000	0.000	0.000
18	B	36	MET	0	-0.081	-0.019	23.298	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	37	GLY	0	-0.023	-0.003	27.399	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	38	LEU	0	-0.072	-0.031	26.818	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	39	ALA	0	-0.009	-0.008	27.863	0.006	0.006	0.000	0.000	0.000	0.000
22	B	40	HIS	1	0.817	0.919	27.351	-0.055	-0.055	0.000	0.000	0.000	0.000
23	B	41	PRO	0	0.024	0.036	23.371	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	42	TRP	0	-0.023	-0.019	23.027	0.010	0.010	0.000	0.000	0.000	0.000
25	B	43	GLY	0	0.038	0.027	24.186	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	44	VAL	0	-0.002	-0.009	24.321	0.005	0.005	0.000	0.000	0.000	0.000
27	B	45	VAL	0	-0.033	-0.030	23.245	0.001	0.001	0.000	0.000	0.000	0.000
28	B	46	ALA	0	0.001	-0.002	24.719	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	47	ALA	0	0.025	0.011	24.828	0.002	0.002	0.000	0.000	0.000	0.000
30	B	48	GLU	-1	-0.850	-0.903	26.559	0.006	0.006	0.000	0.000	0.000	0.000
31	B	49	PHE	0	0.034	-0.010	27.000	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	50	ASP	-1	-0.834	-0.887	29.501	-0.018	-0.018	0.000	0.000	0.000	0.000
33	B	51	ASP	-1	-0.789	-0.880	31.117	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	52	SER	0	-0.084	-0.062	33.380	0.000	0.000	0.000	0.000	0.000	0.000
35	B	53	LEU	0	-0.005	-0.008	30.122	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	54	LEU	0	-0.002	0.019	33.450	0.000	0.000	0.000	0.000	0.000	0.000
37	B	55	PRO	0	-0.007	-0.007	35.702	0.000	0.000	0.000	0.000	0.000	0.000
38	B	56	LEU	0	-0.060	-0.019	35.296	0.000	0.000	0.000	0.000	0.000	0.000
39	B	57	SER	0	-0.025	-0.016	35.113	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	58	ARG	1	0.821	0.899	29.636	0.022	0.022	0.000	0.000	0.000	0.000
41	B	59	LEU	0	0.035	0.023	28.764	0.001	0.001	0.000	0.000	0.000	0.000
42	B	60	ASN	0	0.038	0.012	25.870	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	61	ALA	0	0.018	0.019	23.560	0.003	0.003	0.000	0.000	0.000	0.000
44	B	62	THR	0	-0.028	-0.033	24.595	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	63	ARG	1	0.791	0.860	23.076	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	64	LEU	0	0.003	0.002	20.786	0.004	0.004	0.000	0.000	0.000	0.000
47	B	65	ILE	0	-0.020	0.002	20.269	0.000	0.000	0.000	0.000	0.000	0.000
48	B	66	VAL	0	0.009	-0.003	20.287	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	67	ARG	1	0.866	0.948	18.281	-0.136	-0.136	0.000	0.000	0.000	0.000
50	B	68	PHE	0	0.049	0.005	18.093	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	69	PRO	0	-0.001	-0.010	20.243	0.011	0.011	0.000	0.000	0.000	0.000
52	B	70	ASP	-1	-0.780	-0.858	15.982	0.181	0.181	0.000	0.000	0.000	0.000
53	B	71	GLY	0	0.031	0.009	17.018	0.025	0.025	0.000	0.000	0.000	0.000
54	B	72	THR	0	-0.084	-0.073	13.456	0.023	0.023	0.000	0.000	0.000	0.000
55	B	73	LEU	0	-0.042	-0.017	15.632	-0.022	-0.022	0.000	0.000	0.000	0.000
56	B	74	ILE	0	-0.021	-0.006	14.715	0.008	0.008	0.000	0.000	0.000	0.000
57	B	75	ASP	-1	-0.817	-0.938	15.789	0.009	0.009	0.000	0.000	0.000	0.000
58	B	76	THR	0	-0.027	-0.015	16.064	-0.014	-0.014	0.000	0.000	0.000	0.000
59	B	77	GLU	-1	-0.822	-0.885	17.945	-0.016	-0.016	0.000	0.000	0.000	0.000
60	B	78	ARG	1	0.854	0.946	15.146	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	79	ALA	0	0.030	0.011	10.774	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	80	ASP	-1	-0.811	-0.888	11.691	0.018	0.018	0.000	0.000	0.000	0.000
63	B	81	ASN	0	-0.054	-0.031	13.907	-0.038	-0.038	0.000	0.000	0.000	0.000
64	B	82	LEU	0	0.041	0.024	15.696	0.013	0.013	0.000	0.000	0.000	0.000
65	B	83	PRO	0	-0.021	0.006	18.387	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	84	PRO	0	-0.032	-0.017	18.567	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	85	VAL	0	-0.008	-0.002	21.380	0.006	0.006	0.000	0.000	0.000	0.000
68	B	86	CYS	0	-0.014	-0.002	25.225	0.001	0.001	0.000	0.000	0.000	0.000
69	B	87	ASP	-1	-0.780	-0.850	27.234	-0.020	-0.020	0.000	0.000	0.000	0.000
70	B	88	LEU	0	0.000	-0.017	29.927	0.002	0.002	0.000	0.000	0.000	0.000
71	B	89	SER	0	-0.008	-0.035	33.143	0.001	0.001	0.000	0.000	0.000	0.000
72	B	90	THR	0	-0.065	-0.034	31.360	0.000	0.000	0.000	0.000	0.000	0.000
73	B	91	VAL	0	-0.050	-0.006	33.447	0.002	0.002	0.000	0.000	0.000	0.000
74	B	92	SER	0	0.002	-0.006	36.113	0.001	0.001	0.000	0.000	0.000	0.000
75	B	93	ASP	-1	-0.898	-0.945	38.612	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	94	ARG	1	0.925	0.980	36.234	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	95	SER	0	0.039	0.004	40.160	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	96	LEU	0	-0.030	-0.010	37.228	0.000	0.000	0.000	0.000	0.000	0.000
79	B	97	VAL	0	-0.011	-0.007	32.709	0.000	0.000	0.000	0.000	0.000	0.000
80	B	98	ASP	-1	-0.842	-0.920	32.714	0.015	0.015	0.000	0.000	0.000	0.000
81	B	99	ILE	0	-0.015	-0.001	27.329	0.000	0.000	0.000	0.000	0.000	0.000
82	B	100	VAL	0	0.012	-0.008	25.577	0.003	0.003	0.000	0.000	0.000	0.000
83	B	101	LEU	0	0.006	0.007	19.988	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	102	ALA	0	-0.015	-0.018	21.050	0.008	0.008	0.000	0.000	0.000	0.000
85	B	103	LEU	0	0.010	0.007	13.944	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	104	PRO	0	-0.038	0.003	14.598	0.005	0.005	0.000	0.000	0.000	0.000
87	B	105	LEU	0	0.050	0.025	15.581	0.031	0.031	0.000	0.000	0.000	0.000
88	B	106	LEU	0	-0.017	-0.005	9.730	0.006	0.006	0.000	0.000	0.000	0.000
89	B	107	ASN	0	-0.028	-0.024	12.781	-0.021	-0.021	0.000	0.000	0.000	0.000
90	B	108	ALA	0	0.036	0.023	12.074	0.003	0.003	0.000	0.000	0.000	0.000
91	B	109	ASN	0	0.007	0.001	12.437	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	110	GLY	0	-0.017	-0.002	13.087	-0.027	-0.027	0.000	0.000	0.000	0.000
93	B	111	GLY	0	0.021	0.015	9.335	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	112	ASN	0	-0.021	-0.017	8.457	-0.025	-0.025	0.000	0.000	0.000	0.000
95	B	113	LEU	0	0.011	-0.003	3.730	-0.192	0.126	0.010	-0.063	-0.266	0.000
96	B	114	ASP	-1	-0.799	-0.893	7.654	-0.113	-0.113	0.000	0.000	0.000	0.000
97	B	115	ASN	0	-0.055	-0.035	8.757	-0.067	-0.067	0.000	0.000	0.000	0.000
98	B	116	GLY	0	0.002	0.017	10.395	0.017	0.017	0.000	0.000	0.000	0.000
99	B	117	SER	0	-0.036	-0.029	13.226	0.021	0.021	0.000	0.000	0.000	0.000
100	B	118	GLU	-1	-0.889	-0.933	14.940	-0.055	-0.055	0.000	0.000	0.000	0.000
101	B	119	SER	0	-0.087	-0.053	15.732	0.005	0.005	0.000	0.000	0.000	0.000
102	B	120	GLU	-1	-0.845	-0.916	17.817	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	121	ARG	1	0.886	0.952	13.160	-0.034	-0.034	0.000	0.000	0.000	0.000
104	B	122	PRO	0	0.012	0.011	16.516	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	123	ARG	1	0.836	0.907	10.986	0.073	0.073	0.000	0.000	0.000	0.000
106	B	124	ARG	1	0.821	0.913	10.402	-0.243	-0.243	0.000	0.000	0.000	0.000
107	B	125	TRP	0	0.003	-0.011	6.996	0.168	0.168	0.000	0.000	0.000	0.000
108	B	126	LYS	1	0.975	0.997	8.622	0.052	0.052	0.000	0.000	0.000	0.000
109	B	127	SER	0	0.017	-0.003	5.499	-0.148	-0.148	0.000	0.000	0.000	0.000
110	B	128	GLU	-1	-0.825	-0.892	6.151	-0.093	-0.093	0.000	0.000	0.000	0.000
111	B	129	ARG	1	0.989	1.001	6.907	0.118	0.118	0.000	0.000	0.000	0.000
112	B	144	ALA	0	-0.040	-0.030	4.950	0.094	0.094	0.000	0.000	0.000	0.000
113	B	145	VAL	0	-0.020	-0.008	3.029	-1.430	-0.514	0.075	-0.280	-0.711	-0.002
114	B	146	LEU	0	-0.012	0.003	2.659	-3.162	-0.765	3.673	-1.302	-4.767	0.017
115	B	147	ARG	1	0.798	0.878	4.672	-0.006	0.076	-0.001	-0.012	-0.070	0.000
116	B	148	HIS	0	-0.024	-0.025	8.468	0.127	0.127	0.000	0.000	0.000	0.000
117	B	149	ASN	0	-0.061	-0.042	11.224	-0.073	-0.073	0.000	0.000	0.000	0.000
118	B	150	LEU	0	-0.012	0.005	13.706	0.011	0.011	0.000	0.000	0.000	0.000
119	B	151	THR	0	-0.021	-0.027	16.764	-0.017	-0.017	0.000	0.000	0.000	0.000
120	B	152	LEU	0	0.040	0.024	20.117	0.008	0.008	0.000	0.000	0.000	0.000
121	B	153	ARG	1	0.857	0.928	22.447	-0.017	-0.017	0.000	0.000	0.000	0.000
122	B	154	MET	0	0.054	0.025	25.834	0.001	0.001	0.000	0.000	0.000	0.000
123	B	155	ALA	0	0.024	0.006	29.379	0.001	0.001	0.000	0.000	0.000	0.000
124	B	156	HIS	0	-0.073	-0.032	31.121	0.001	0.001	0.000	0.000	0.000	0.000
125	B	157	GLN	0	0.020	0.017	27.684	0.000	0.000	0.000	0.000	0.000	0.000
126	B	158	GLU	-1	-0.893	-0.939	27.655	0.015	0.015	0.000	0.000	0.000	0.000
127	B	159	ASN	0	-0.009	-0.025	24.894	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	160	ALA	0	0.038	0.021	24.126	0.006	0.006	0.000	0.000	0.000	0.000
129	B	161	ALA	0	0.001	0.011	20.574	0.005	0.005	0.000	0.000	0.000	0.000
130	B	162	TRP	0	-0.037	-0.033	19.182	0.006	0.006	0.000	0.000	0.000	0.000
131	B	163	LEU	0	-0.029	0.016	17.537	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	164	THR	0	-0.006	-0.030	21.336	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	165	CYS	0	0.010	0.007	23.949	0.005	0.005	0.000	0.000	0.000	0.000
134	B	166	PRO	0	-0.023	0.001	25.546	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	167	VAL	0	-0.013	-0.008	25.272	0.002	0.002	0.000	0.000	0.000	0.000
136	B	168	THR	0	0.010	-0.017	28.243	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	169	ARG	1	0.764	0.889	31.724	-0.015	-0.015	0.000	0.000	0.000	0.000
138	B	170	LEU	0	-0.038	0.004	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	171	VAL	0	0.023	-0.010	36.152	0.001	0.001	0.000	0.000	0.000	0.000
140	B	172	ARG	1	0.868	0.928	39.557	0.002	0.002	0.000	0.000	0.000	0.000
141	B	173	ASP	-1	-0.857	-0.898	42.350	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	174	ALA	0	0.006	-0.003	45.298	0.000	0.000	0.000	0.000	0.000	0.000
143	B	175	GLN	0	-0.024	-0.027	46.359	0.000	0.000	0.000	0.000	0.000	0.000
144	B	176	GLY	0	0.029	0.024	44.875	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	177	GLN	0	-0.054	-0.034	40.579	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	178	TRP	0	-0.027	-0.014	36.774	0.002	0.002	0.000	0.000	0.000	0.000
147	B	179	CYS	0	-0.007	-0.013	38.043	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	180	ARG	1	0.865	0.894	32.546	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	181	ASP	-1	-0.786	-0.891	36.709	0.010	0.010	0.000	0.000	0.000	0.000
150	B	182	PRO	0	0.009	-0.007	37.848	0.001	0.001	0.000	0.000	0.000	0.000
151	B	183	ARG	1	0.849	0.922	39.598	-0.011	-0.011	0.000	0.000	0.000	0.000
152	B	184	PHE	0	-0.050	-0.002	31.296	0.002	0.002	0.000	0.000	0.000	0.000
153	B	185	ILE	0	0.004	-0.002	34.407	0.000	0.000	0.000	0.000	0.000	0.000
154	B	186	PRO	0	-0.007	0.020	29.468	0.001	0.001	0.000	0.000	0.000	0.000
155	B	187	PRO	0	0.009	-0.007	28.748	0.001	0.001	0.000	0.000	0.000	0.000
156	B	188	LEU	0	-0.022	0.008	29.015	0.001	0.001	0.000	0.000	0.000	0.000
157	B	189	LEU	0	-0.018	-0.010	23.266	0.005	0.005	0.000	0.000	0.000	0.000
158	B	190	THR	0	0.009	0.012	27.887	0.001	0.001	0.000	0.000	0.000	0.000
159	B	191	LEU	0	0.046	0.023	30.063	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	192	SER	0	0.005	-0.030	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	193	ALA	0	-0.001	0.018	29.094	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	194	SER	0	-0.033	-0.009	30.915	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	195	PRO	0	0.057	0.011	33.784	0.000	0.000	0.000	0.000	0.000	0.000
164	B	196	SER	0	0.029	0.028	36.838	0.000	0.000	0.000	0.000	0.000	0.000
165	B	197	LEU	0	0.054	0.032	36.403	0.000	0.000	0.000	0.000	0.000	0.000
166	B	198	MET	0	-0.014	-0.010	36.117	0.001	0.001	0.000	0.000	0.000	0.000
167	B	199	THR	0	-0.017	-0.007	39.220	0.000	0.000	0.000	0.000	0.000	0.000
168	B	200	GLU	-1	-0.884	-0.947	42.551	0.017	0.017	0.000	0.000	0.000	0.000
169	B	201	LEU	0	-0.038	-0.025	40.327	0.000	0.000	0.000	0.000	0.000	0.000
170	B	202	LEU	0	-0.024	-0.006	41.401	0.000	0.000	0.000	0.000	0.000	0.000
171	B	203	GLU	-1	-0.936	-0.970	44.676	0.012	0.012	0.000	0.000	0.000	0.000
172	B	204	LEU	0	-0.029	-0.013	45.728	0.000	0.000	0.000	0.000	0.000	0.000
173	B	205	LEU	0	-0.006	-0.006	44.935	0.000	0.000	0.000	0.000	0.000	0.000
174	B	206	HIS	0	0.030	0.022	47.975	0.000	0.000	0.000	0.000	0.000	0.000
175	B	207	HIS	0	-0.015	-0.005	50.682	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	208	LEU	0	-0.005	-0.002	48.944	0.000	0.000	0.000	0.000	0.000	0.000
177	B	209	GLN	0	-0.043	-0.037	48.742	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	210	ALA	0	-0.008	-0.003	53.417	0.000	0.000	0.000	0.000	0.000	0.000
179	B	211	ARG	1	0.858	0.913	55.966	-0.013	-0.013	0.000	0.000	0.000	0.000
180	B	212	ARG	1	0.937	0.990	52.380	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	213	GLN	0	-0.019	-0.019	56.984	0.000	0.000	0.000	0.000	0.000	0.000
182	B	214	ARG	1	0.962	0.991	59.245	-0.012	-0.012	0.000	0.000	0.000	0.000
183	B	215	LEU	0	0.019	-0.016	58.581	0.000	0.000	0.000	0.000	0.000	0.000
184	B	216	MET	0	-0.019	0.004	58.075	0.000	0.000	0.000	0.000	0.000	0.000
185	B	217	SER	0	-0.051	-0.028	61.768	0.000	0.000	0.000	0.000	0.000	0.000
186	B	218	MET	0	-0.074	-0.013	64.704	0.000	0.000	0.000	0.000	0.000	0.000
187	B	219	ARG	1	0.824	0.915	63.566	-0.014	-0.014	0.000	0.000	0.000	0.000
188	B	220	ARG	1	0.888	0.922	66.407	-0.012	-0.012	0.000	0.000	0.000	0.000
189	B	221	GLU	-1	-0.786	-0.851	69.326	0.012	0.012	0.000	0.000	0.000	0.000
190	B	222	ASN	0	-0.047	-0.030	70.362	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	223	ASN	0	-0.015	-0.011	70.283	0.000	0.000	0.000	0.000	0.000	0.000
192	B	224	ALA	0	0.025	0.015	66.249	0.000	0.000	0.000	0.000	0.000	0.000
193	B	225	ARG	1	0.859	0.894	65.144	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	226	LEU	0	-0.011	-0.004	61.358	0.000	0.000	0.000	0.000	0.000	0.000
195	B	227	ALA	0	-0.015	-0.010	65.250	0.000	0.000	0.000	0.000	0.000	0.000
196	B	228	ASP	-1	-0.842	-0.887	66.559	0.013	0.013	0.000	0.000	0.000	0.000
197	B	229	PHE	0	-0.023	-0.012	63.586	0.000	0.000	0.000	0.000	0.000	0.000
198	B	230	ALA	0	0.013	0.013	67.741	0.000	0.000	0.000	0.000	0.000	0.000
199	B	231	VAL	0	0.009	-0.014	68.592	0.000	0.000	0.000	0.000	0.000	0.000
200	B	232	ALA	0	-0.022	0.002	69.628	0.000	0.000	0.000	0.000	0.000	0.000
201	B	233	ASP	-1	-0.869	-0.945	66.990	0.013	0.013	0.000	0.000	0.000	0.000
202	B	234	VAL	0	0.045	0.019	63.813	0.000	0.000	0.000	0.000	0.000	0.000
203	B	235	SER	0	0.013	0.011	62.335	0.001	0.001	0.000	0.000	0.000	0.000
204	B	236	LEU	0	0.023	0.002	61.595	0.000	0.000	0.000	0.000	0.000	0.000
205	B	237	PHE	0	0.019	0.019	59.184	0.000	0.000	0.000	0.000	0.000	0.000
206	B	238	TRP	0	0.021	0.000	56.146	0.001	0.001	0.000	0.000	0.000	0.000
207	B	239	LEU	0	0.025	0.022	56.871	0.001	0.001	0.000	0.000	0.000	0.000
208	B	240	LEU	0	-0.013	-0.002	56.517	0.001	0.001	0.000	0.000	0.000	0.000
209	B	241	ASN	0	-0.062	-0.024	54.769	0.001	0.001	0.000	0.000	0.000	0.000
210	B	242	ALA	0	0.033	0.031	52.743	0.001	0.001	0.000	0.000	0.000	0.000
211	B	243	LEU	0	0.003	-0.002	51.555	0.001	0.001	0.000	0.000	0.000	0.000
212	B	244	ASN	0	-0.050	-0.062	51.727	0.000	0.000	0.000	0.000	0.000	0.000
213	B	245	SER	0	-0.037	-0.017	49.682	0.001	0.001	0.000	0.000	0.000	0.000
214	B	246	ALA	0	0.011	0.009	47.202	0.001	0.001	0.000	0.000	0.000	0.000
215	B	247	GLU	-1	-0.789	-0.868	46.556	0.021	0.021	0.000	0.000	0.000	0.000
216	B	248	PRO	0	-0.046	-0.027	46.577	0.000	0.000	0.000	0.000	0.000	0.000
217	B	249	VAL	0	0.016	0.014	42.128	0.001	0.001	0.000	0.000	0.000	0.000
218	B	250	LEU	0	0.015	-0.016	42.093	0.001	0.001	0.000	0.000	0.000	0.000
219	B	251	LYS	1	0.854	0.923	42.468	-0.022	-0.022	0.000	0.000	0.000	0.000
220	B	252	GLU	-1	-0.784	-0.853	38.085	0.039	0.039	0.000	0.000	0.000	0.000
221	B	253	LEU	0	-0.056	-0.040	36.864	0.002	0.002	0.000	0.000	0.000	0.000
222	B	254	LEU	0	-0.023	-0.019	37.567	0.001	0.001	0.000	0.000	0.000	0.000
223	B	255	ASP	-1	-0.913	-0.942	39.137	0.023	0.023	0.000	0.000	0.000	0.000
224	B	256	MET	0	-0.068	-0.029	32.782	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	257	PRO	0	0.016	0.019	34.580	0.003	0.003	0.000	0.000	0.000	0.000
226	B	258	TYR	0	-0.037	-0.045	29.444	0.000	0.000	0.000	0.000	0.000	0.000
227	B	259	ARG	1	0.767	0.871	29.289	-0.037	-0.037	0.000	0.000	0.000	0.000
228	B	260	HIS	0	0.074	0.026	27.741	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	261	PRO	0	0.045	0.011	30.718	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	262	GLU	-1	-0.778	-0.893	30.997	0.061	0.061	0.000	0.000	0.000	0.000
231	B	263	LEU	0	-0.081	-0.037	32.278	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	264	LEU	0	0.047	0.023	35.916	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	265	TYR	0	-0.012	-0.034	37.598	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	266	ARG	1	0.929	0.975	34.831	-0.051	-0.051	0.000	0.000	0.000	0.000
235	B	267	GLU	-1	-0.772	-0.853	40.242	0.035	0.035	0.000	0.000	0.000	0.000
236	B	268	LEU	0	0.002	0.006	41.588	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	269	ALA	0	0.037	0.005	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	270	ARG	1	0.755	0.848	42.426	-0.035	-0.035	0.000	0.000	0.000	0.000
239	B	271	LEU	0	0.000	0.008	46.273	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	272	ALA	0	0.027	0.002	47.856	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	273	GLY	0	0.030	0.011	48.770	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	274	SER	0	-0.036	-0.024	50.463	0.000	0.000	0.000	0.000	0.000	0.000
243	B	275	LEU	0	-0.027	-0.020	52.103	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	276	LEU	0	-0.020	-0.001	51.244	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	277	THR	0	-0.056	-0.020	54.964	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	278	PHE	0	-0.046	-0.030	57.394	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	279	SER	0	0.009	0.009	57.331	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	280	LEU	0	0.014	-0.003	59.497	0.000	0.000	0.000	0.000	0.000	0.000
249	B	281	GLU	-1	-0.918	-0.946	59.016	0.013	0.013	0.000	0.000	0.000	0.000
250	B	282	HIS	0	-0.067	-0.034	54.667	0.001	0.001	0.000	0.000	0.000	0.000
251	B	283	ASN	0	0.020	-0.003	54.942	0.000	0.000	0.000	0.000	0.000	0.000
252	B	284	VAL	0	0.031	0.000	50.717	0.000	0.000	0.000	0.000	0.000	0.000
253	B	285	ASP	-1	-0.898	-0.947	49.829	0.020	0.020	0.000	0.000	0.000	0.000
254	B	286	ALA	0	-0.052	-0.012	49.206	0.000	0.000	0.000	0.000	0.000	0.000
255	B	287	VAL	0	-0.028	-0.013	45.121	0.000	0.000	0.000	0.000	0.000	0.000
256	B	288	PRO	0	0.003	0.021	42.925	0.001	0.001	0.000	0.000	0.000	0.000
257	B	289	ALA	0	0.026	0.027	40.830	0.001	0.001	0.000	0.000	0.000	0.000
258	B	290	TYR	0	-0.055	-0.045	32.555	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	291	HIS	0	0.019	0.011	36.006	0.003	0.003	0.000	0.000	0.000	0.000
260	B	292	HIS	0	-0.012	-0.008	28.250	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	293	GLU	-1	-0.848	-0.955	30.656	0.048	0.048	0.000	0.000	0.000	0.000
262	B	294	THR	0	-0.027	-0.016	32.520	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	295	PRO	0	0.075	0.036	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	296	GLU	-1	-0.758	-0.866	36.804	0.017	0.017	0.000	0.000	0.000	0.000
265	B	297	ASN	0	-0.047	-0.026	39.557	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	298	VAL	0	-0.028	-0.011	38.152	0.000	0.000	0.000	0.000	0.000	0.000
267	B	299	PHE	0	0.009	-0.004	36.027	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	300	PRO	0	0.082	0.050	40.480	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	301	PRO	0	-0.022	-0.018	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	302	LEU	0	0.006	0.011	42.568	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	303	LEU	0	0.047	0.025	42.265	0.000	0.000	0.000	0.000	0.000	0.000
272	B	304	SER	0	-0.011	0.009	46.497	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	305	LEU	0	-0.031	-0.012	49.033	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	306	LEU	0	0.008	0.000	46.504	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	307	ASN	0	-0.001	-0.006	48.949	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	308	ARG	1	0.960	0.992	51.372	-0.016	-0.016	0.000	0.000	0.000	0.000
277	B	309	LEU	0	-0.009	-0.013	52.154	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	310	LEU	0	0.000	0.006	51.576	0.000	0.000	0.000	0.000	0.000	0.000
279	B	311	GLU	-1	-0.953	-0.966	55.697	0.012	0.012	0.000	0.000	0.000	0.000
280	B	312	ALA	0	0.007	0.009	58.429	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	313	SER	0	-0.076	-0.036	58.105	0.000	0.000	0.000	0.000	0.000	0.000
282	B	314	LEU	0	-0.039	-0.037	60.174	0.000	0.000	0.000	0.000	0.000	0.000
283	B	315	PRO	0	-0.002	0.007	63.129	0.000	0.000	0.000	0.000	0.000	0.000
284	B	316	SER	0	-0.001	-0.003	65.920	0.000	0.000	0.000	0.000	0.000	0.000
285	B	317	ARG	1	0.799	0.889	68.001	-0.010	-0.010	0.000	0.000	0.000	0.000
286	B	318	VAL	0	-0.007	0.001	71.287	0.000	0.000	0.000	0.000	0.000	0.000
287	B	319	VAL	0	-0.022	-0.009	74.808	0.000	0.000	0.000	0.000	0.000	0.000
288	B	320	PHE	0	-0.051	-0.027	77.219	0.000	0.000	0.000	0.000	0.000	0.000
289	B	321	ILE	0	0.008	0.008	80.351	0.000	0.000	0.000	0.000	0.000	0.000
290	B	322	GLU	-1	-0.906	-0.959	82.948	0.008	0.008	0.000	0.000	0.000	0.000
291	B	323	LEU	0	-0.053	-0.023	86.228	0.000	0.000	0.000	0.000	0.000	0.000
292	B	324	LYS	1	0.927	0.960	89.682	-0.007	-0.007	0.000	0.000	0.000	0.000
293	B	325	GLN	0	0.032	0.020	92.691	0.000	0.000	0.000	0.000	0.000	0.000
294	B	326	LYS	1	0.808	0.895	95.962	-0.006	-0.006	0.000	0.000	0.000	0.000
295	B	327	GLY	0	0.049	0.026	99.229	0.000	0.000	0.000	0.000	0.000	0.000
296	B	328	VAL	0	0.001	0.004	100.334	0.000	0.000	0.000	0.000	0.000	0.000
297	B	329	MET	0	-0.038	0.001	97.959	0.000	0.000	0.000	0.000	0.000	0.000
298	B	330	TRP	0	0.022	-0.008	92.690	0.000	0.000	0.000	0.000	0.000	0.000
299	B	331	GLU	-1	-0.808	-0.891	92.383	0.006	0.006	0.000	0.000	0.000	0.000
300	B	332	GLY	0	0.032	0.019	88.357	0.000	0.000	0.000	0.000	0.000	0.000
301	B	333	ALA	0	-0.021	-0.013	86.237	0.000	0.000	0.000	0.000	0.000	0.000
302	B	334	LEU	0	-0.014	-0.009	83.441	0.000	0.000	0.000	0.000	0.000	0.000
303	B	335	HIS	0	0.051	0.015	82.053	0.000	0.000	0.000	0.000	0.000	0.000
304	B	336	ASP	-1	-0.813	-0.883	76.394	0.010	0.010	0.000	0.000	0.000	0.000
305	B	337	ALA	0	0.047	0.013	75.126	0.000	0.000	0.000	0.000	0.000	0.000
306	B	338	ARG	1	0.880	0.912	71.937	-0.011	-0.011	0.000	0.000	0.000	0.000
307	B	339	LEU	0	-0.030	-0.019	74.691	0.000	0.000	0.000	0.000	0.000	0.000
308	B	340	ARG	1	0.834	0.922	76.880	-0.009	-0.009	0.000	0.000	0.000	0.000
309	B	341	GLU	-1	-0.817	-0.886	71.047	0.010	0.010	0.000	0.000	0.000	0.000
310	B	342	GLY	0	0.010	0.001	74.466	0.000	0.000	0.000	0.000	0.000	0.000
311	B	343	ALA	0	-0.032	-0.012	74.788	0.000	0.000	0.000	0.000	0.000	0.000
312	B	344	ASP	-1	-0.825	-0.883	76.226	0.007	0.007	0.000	0.000	0.000	0.000
313	B	345	PHE	0	0.026	0.004	78.953	0.000	0.000	0.000	0.000	0.000	0.000
314	B	346	TRP	0	0.017	-0.011	78.358	0.000	0.000	0.000	0.000	0.000	0.000
315	B	347	LEU	0	0.008	0.005	83.233	0.000	0.000	0.000	0.000	0.000	0.000
316	B	348	SER	0	-0.045	-0.014	84.709	0.000	0.000	0.000	0.000	0.000	0.000
317	B	349	VAL	0	0.001	-0.006	86.682	0.000	0.000	0.000	0.000	0.000	0.000
318	B	350	ARG	1	0.800	0.854	86.518	-0.007	-0.007	0.000	0.000	0.000	0.000
319	B	351	SER	0	0.030	-0.001	92.091	0.000	0.000	0.000	0.000	0.000	0.000
320	B	352	SER	0	0.050	0.043	95.869	0.000	0.000	0.000	0.000	0.000	0.000
321	B	353	MET	0	-0.091	-0.012	98.246	0.000	0.000	0.000	0.000	0.000	0.000
322	B	354	PRO	0	-0.004	0.001	96.970	0.000	0.000	0.000	0.000	0.000	0.000
323	B	355	GLY	0	0.082	0.031	93.383	0.000	0.000	0.000	0.000	0.000	0.000
324	B	356	HIS	0	0.025	-0.004	93.650	0.000	0.000	0.000	0.000	0.000	0.000
325	B	357	GLU	-1	-0.840	-0.906	94.744	0.004	0.004	0.000	0.000	0.000	0.000
326	B	358	LEU	0	0.057	0.031	93.091	0.000	0.000	0.000	0.000	0.000	0.000
327	B	359	GLN	0	0.027	-0.011	90.086	0.000	0.000	0.000	0.000	0.000	0.000
328	B	360	THR	0	-0.053	-0.013	93.557	0.000	0.000	0.000	0.000	0.000	0.000
329	B	361	LYS	1	0.849	0.910	96.615	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	362	PHE	0	0.066	0.028	92.100	0.000	0.000	0.000	0.000	0.000	0.000
331	B	363	PRO	0	0.003	0.001	92.409	0.000	0.000	0.000	0.000	0.000	0.000
332	B	364	GLN	0	-0.070	-0.024	94.609	0.000	0.000	0.000	0.000	0.000	0.000
333	B	365	LEU	0	-0.030	-0.020	98.297	0.000	0.000	0.000	0.000	0.000	0.000
334	B	366	CYS	0	-0.087	-0.032	95.129	0.000	0.000	0.000	0.000	0.000	0.000
335	B	367	LYS	1	0.897	0.955	95.966	-0.004	-0.004	0.000	0.000	0.000	0.000
336	B	368	ALA	0	0.036	0.005	92.711	0.000	0.000	0.000	0.000	0.000	0.000
337	B	369	GLY	0	-0.001	-0.018	94.730	0.000	0.000	0.000	0.000	0.000	0.000
338	B	370	SER	0	-0.008	-0.036	94.270	0.000	0.000	0.000	0.000	0.000	0.000
339	B	371	PRO	0	-0.031	-0.004	90.963	0.000	0.000	0.000	0.000	0.000	0.000
340	B	372	ASP	-1	-0.854	-0.917	93.093	0.006	0.006	0.000	0.000	0.000	0.000
341	B	373	ASP	-1	-0.855	-0.914	95.117	0.005	0.005	0.000	0.000	0.000	0.000
342	B	374	VAL	0	-0.063	-0.026	97.472	0.000	0.000	0.000	0.000	0.000	0.000
343	B	375	SER	0	-0.021	-0.001	99.699	0.000	0.000	0.000	0.000	0.000	0.000
344	B	376	GLU	-1	-0.942	-0.981	100.937	0.005	0.005	0.000	0.000	0.000	0.000
345	B	377	VAL	0	-0.014	-0.022	102.881	0.000	0.000	0.000	0.000	0.000	0.000
346	B	378	VAL	0	0.002	0.019	98.552	0.000	0.000	0.000	0.000	0.000	0.000
347	B	379	ASN	0	-0.038	-0.024	101.743	0.000	0.000	0.000	0.000	0.000	0.000
348	B	380	VAL	0	-0.013	-0.009	101.294	0.000	0.000	0.000	0.000	0.000	0.000
349	B	381	ALA	0	0.006	0.010	96.945	0.000	0.000	0.000	0.000	0.000	0.000
350	B	382	LEU	0	0.018	0.010	92.856	0.000	0.000	0.000	0.000	0.000	0.000
351	B	383	SER	0	-0.007	0.000	94.203	0.000	0.000	0.000	0.000	0.000	0.000
352	B	384	GLY	0	0.009	-0.008	90.122	0.000	0.000	0.000	0.000	0.000	0.000
353	B	385	VAL	0	-0.018	-0.007	88.867	0.000	0.000	0.000	0.000	0.000	0.000
354	B	386	ILE	0	-0.020	-0.013	89.131	0.000	0.000	0.000	0.000	0.000	0.000
355	B	387	ILE	0	-0.007	0.008	88.667	0.000	0.000	0.000	0.000	0.000	0.000
356	B	388	ARG	1	0.871	0.897	82.387	-0.006	-0.006	0.000	0.000	0.000	0.000
357	B	389	PRO	0	-0.021	-0.013	86.948	0.000	0.000	0.000	0.000	0.000	0.000
358	B	390	VAL	0	-0.053	-0.030	82.464	0.000	0.000	0.000	0.000	0.000	0.000
359	B	391	THR	0	0.012	-0.003	80.202	0.000	0.000	0.000	0.000	0.000	0.000
360	B	392	HIS	0	0.005	0.009	75.704	0.000	0.000	0.000	0.000	0.000	0.000
361	B	393	VAL	0	0.023	0.028	77.831	0.000	0.000	0.000	0.000	0.000	0.000
362	B	394	PRO	0	-0.024	-0.023	74.214	0.000	0.000	0.000	0.000	0.000	0.000
363	B	395	ALA	0	0.027	0.009	73.335	0.000	0.000	0.000	0.000	0.000	0.000
364	B	396	ALA	0	-0.035	0.001	74.733	0.000	0.000	0.000	0.000	0.000	0.000
365	B	397	ILE	0	0.031	0.011	72.307	0.000	0.000	0.000	0.000	0.000	0.000
366	B	398	PRO	0	-0.013	-0.003	76.112	0.000	0.000	0.000	0.000	0.000	0.000
367	B	399	LEU	0	0.006	0.010	76.978	0.000	0.000	0.000	0.000	0.000	0.000
368	B	400	ARG	1	0.864	0.924	80.770	-0.007	-0.007	0.000	0.000	0.000	0.000
369	B	401	LEU	0	0.028	0.019	84.572	0.000	0.000	0.000	0.000	0.000	0.000
370	B	402	GLU	-1	-0.897	-0.952	86.188	0.005	0.005	0.000	0.000	0.000	0.000
371	B	403	ASN	0	-0.030	0.001	86.581	0.000	0.000	0.000	0.000	0.000	0.000
372	B	404	GLN	0	-0.012	0.020	87.568	0.000	0.000	0.000	0.000	0.000	0.000
373	B	405	TYR	0	0.020	0.006	83.124	0.000	0.000	0.000	0.000	0.000	0.000
374	B	406	PHE	0	0.024	0.003	86.056	0.000	0.000	0.000	0.000	0.000	0.000
375	B	407	ALA	0	-0.010	0.010	83.214	0.000	0.000	0.000	0.000	0.000	0.000
376	B	408	LEU	0	-0.008	-0.019	84.203	0.000	0.000	0.000	0.000	0.000	0.000
377	B	409	ASP	-1	-0.798	-0.847	84.005	0.006	0.006	0.000	0.000	0.000	0.000
378	B	410	LEU	0	-0.007	-0.007	84.017	0.000	0.000	0.000	0.000	0.000	0.000
379	B	411	SER	0	0.031	0.013	84.273	0.000	0.000	0.000	0.000	0.000	0.000
380	B	412	THR	0	0.011	-0.013	82.870	0.000	0.000	0.000	0.000	0.000	0.000
381	B	413	ASP	-1	-0.892	-0.952	84.706	0.006	0.006	0.000	0.000	0.000	0.000
382	B	414	ALA	0	-0.024	-0.002	87.918	0.000	0.000	0.000	0.000	0.000	0.000
383	B	415	ALA	0	0.000	-0.003	83.243	0.000	0.000	0.000	0.000	0.000	0.000
384	B	416	ARG	1	0.886	0.948	84.654	-0.007	-0.007	0.000	0.000	0.000	0.000
385	B	417	ALA	0	0.019	0.008	85.738	0.000	0.000	0.000	0.000	0.000	0.000
386	B	418	MET	0	-0.012	-0.013	86.943	0.000	0.000	0.000	0.000	0.000	0.000
387	B	419	LEU	0	0.000	0.002	80.969	0.000	0.000	0.000	0.000	0.000	0.000
388	B	420	ASP	-1	-0.889	-0.942	84.783	0.007	0.007	0.000	0.000	0.000	0.000
389	B	421	ALA	0	-0.024	-0.007	86.541	0.000	0.000	0.000	0.000	0.000	0.000
390	B	422	GLY	0	-0.012	0.005	85.953	0.000	0.000	0.000	0.000	0.000	0.000
391	B	423	ARG	1	0.745	0.843	86.887	-0.006	-0.006	0.000	0.000	0.000	0.000
392	B	424	CYS	0	0.021	0.006	88.048	0.000	0.000	0.000	0.000	0.000	0.000
393	B	425	THR	0	0.037	0.036	90.213	0.000	0.000	0.000	0.000	0.000	0.000
394	B	426	PHE	0	0.007	-0.002	88.512	0.000	0.000	0.000	0.000	0.000	0.000
395	B	427	TYR	0	0.091	0.040	94.667	0.000	0.000	0.000	0.000	0.000	0.000
396	B	428	THR	0	-0.008	0.002	95.904	0.000	0.000	0.000	0.000	0.000	0.000
397	B	429	PRO	0	0.023	0.014	98.848	0.000	0.000	0.000	0.000	0.000	0.000
398	B	430	ALA	0	0.062	0.014	102.016	0.000	0.000	0.000	0.000	0.000	0.000
399	B	431	SER	0	-0.041	-0.021	104.142	0.000	0.000	0.000	0.000	0.000	0.000
400	B	432	LEU	0	-0.003	-0.018	97.567	0.000	0.000	0.000	0.000	0.000	0.000
401	B	433	GLY	0	0.014	0.016	99.966	0.000	0.000	0.000	0.000	0.000	0.000
402	B	434	ASP	-1	-0.950	-0.965	98.681	0.005	0.005	0.000	0.000	0.000	0.000
403	B	435	VAL	0	-0.014	-0.007	95.085	0.000	0.000	0.000	0.000	0.000	0.000
404	B	436	LYS	1	0.856	0.912	89.352	-0.007	-0.007	0.000	0.000	0.000	0.000
405	B	437	LEU	0	-0.005	-0.001	90.596	0.000	0.000	0.000	0.000	0.000	0.000
406	B	438	GLU	-1	-0.809	-0.865	85.412	0.007	0.007	0.000	0.000	0.000	0.000
407	B	439	LEU	0	0.007	0.016	84.160	0.000	0.000	0.000	0.000	0.000	0.000
408	B	440	PHE	0	0.016	0.010	79.436	0.000	0.000	0.000	0.000	0.000	0.000
409	B	441	ALA	0	0.020	0.014	78.985	0.000	0.000	0.000	0.000	0.000	0.000
410	B	442	VAL	0	-0.005	-0.003	73.610	0.000	0.000	0.000	0.000	0.000	0.000
411	B	443	LEU	0	-0.003	-0.001	72.148	0.000	0.000	0.000	0.000	0.000	0.000
412	B	444	ARG	1	0.894	0.928	71.841	-0.007	-0.007	0.000	0.000	0.000	0.000
413	B	445	THR	0	0.005	0.017	66.692	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)