FMO DATABASE

FMODB ID: Z66MN

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6145292.018446
FMO2-HF: Nuclear repulsion	5983392.760629
FMO2-HF: Total energy	-161899.257817
FMO2-MP2: Total energy	-162372.151673

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.
-12.238	-3.7	3.747	-3.873	-8.413	-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 : -0.001 / q_NPA : -0.012

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	0.023	-0.008	2.322	-5.779	-2.264	1.844	-2.177	-3.182	-0.017
4	B	22	GLN	0	-0.041	-0.022	3.607	-0.947	-0.203	0.010	-0.240	-0.515	0.002
5	B	23	ALA	0	0.028	0.012	5.248	-0.767	-0.638	-0.001	-0.012	-0.115	0.000
6	B	24	ALA	0	0.009	0.001	7.228	-0.117	-0.117	0.000	0.000	0.000	0.000
7	B	25	TRP	0	0.015	0.010	8.749	-0.136	-0.136	0.000	0.000	0.000	0.000
8	B	26	ASP	-1	-0.794	-0.897	9.755	0.864	0.864	0.000	0.000	0.000	0.000
9	B	27	VAL	0	-0.049	-0.007	11.594	-0.092	-0.092	0.000	0.000	0.000	0.000
10	B	28	HIS	0	0.024	0.012	13.281	-0.059	-0.059	0.000	0.000	0.000	0.000
11	B	29	LEU	0	0.006	0.002	13.690	-0.046	-0.046	0.000	0.000	0.000	0.000
12	B	30	ALA	0	-0.005	0.005	15.838	-0.041	-0.041	0.000	0.000	0.000	0.000
13	B	31	ASP	-1	-0.871	-0.938	17.500	0.120	0.120	0.000	0.000	0.000	0.000
14	B	32	SER	0	-0.056	-0.032	18.787	-0.023	-0.023	0.000	0.000	0.000	0.000
15	B	33	VAL	0	0.005	-0.004	20.363	-0.018	-0.018	0.000	0.000	0.000	0.000
16	B	34	ALA	0	-0.009	-0.005	21.895	-0.016	-0.016	0.000	0.000	0.000	0.000
17	B	35	ARG	1	0.850	0.900	22.189	-0.132	-0.132	0.000	0.000	0.000	0.000
18	B	36	MET	0	-0.070	-0.009	23.647	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	37	GLY	0	-0.026	-0.005	27.415	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	38	LEU	0	-0.065	-0.027	26.532	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	39	ALA	0	0.007	0.005	27.863	0.006	0.006	0.000	0.000	0.000	0.000
22	B	40	HIS	1	0.846	0.923	27.364	-0.059	-0.059	0.000	0.000	0.000	0.000
23	B	41	PRO	0	0.041	0.044	23.373	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	42	TRP	0	-0.012	-0.024	23.027	0.011	0.011	0.000	0.000	0.000	0.000
25	B	43	GLY	0	0.027	0.020	24.241	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	44	VAL	0	-0.003	-0.006	24.825	0.005	0.005	0.000	0.000	0.000	0.000
27	B	45	VAL	0	-0.016	-0.015	23.863	0.001	0.001	0.000	0.000	0.000	0.000
28	B	46	ALA	0	0.007	-0.004	25.239	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	47	ALA	0	0.025	0.007	25.311	0.002	0.002	0.000	0.000	0.000	0.000
30	B	48	GLU	-1	-0.898	-0.926	27.011	0.004	0.004	0.000	0.000	0.000	0.000
31	B	49	PHE	0	0.020	-0.014	26.835	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	50	ASP	-1	-0.851	-0.919	29.622	-0.020	-0.020	0.000	0.000	0.000	0.000
33	B	51	ASP	-1	-0.841	-0.929	31.230	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	52	SER	0	-0.068	-0.035	33.448	0.000	0.000	0.000	0.000	0.000	0.000
35	B	53	LEU	0	-0.014	-0.011	30.292	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	54	LEU	0	0.003	0.017	33.269	0.000	0.000	0.000	0.000	0.000	0.000
37	B	55	PRO	0	-0.022	-0.014	35.804	0.000	0.000	0.000	0.000	0.000	0.000
38	B	56	LEU	0	-0.054	-0.020	35.321	0.000	0.000	0.000	0.000	0.000	0.000
39	B	57	SER	0	-0.023	-0.013	35.198	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	58	ARG	1	0.874	0.935	30.064	0.025	0.025	0.000	0.000	0.000	0.000
41	B	59	LEU	0	0.044	0.030	28.715	0.001	0.001	0.000	0.000	0.000	0.000
42	B	60	ASN	0	0.039	0.005	25.440	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	61	ALA	0	0.009	0.018	23.645	0.003	0.003	0.000	0.000	0.000	0.000
44	B	62	THR	0	-0.027	-0.031	24.709	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	63	ARG	1	0.884	0.934	23.505	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	64	LEU	0	-0.013	-0.010	21.351	0.003	0.003	0.000	0.000	0.000	0.000
47	B	65	ILE	0	-0.003	0.011	20.751	0.001	0.001	0.000	0.000	0.000	0.000
48	B	66	VAL	0	0.004	-0.006	20.785	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	67	ARG	1	0.930	0.981	18.494	-0.142	-0.142	0.000	0.000	0.000	0.000
50	B	68	PHE	0	0.055	0.007	18.540	-0.011	-0.011	0.000	0.000	0.000	0.000
51	B	69	PRO	0	-0.011	-0.015	20.243	0.013	0.013	0.000	0.000	0.000	0.000
52	B	70	ASP	-1	-0.782	-0.863	15.741	0.184	0.184	0.000	0.000	0.000	0.000
53	B	71	GLY	0	0.030	0.017	17.018	0.025	0.025	0.000	0.000	0.000	0.000
54	B	72	THR	0	-0.083	-0.062	13.766	0.026	0.026	0.000	0.000	0.000	0.000
55	B	73	LEU	0	-0.049	-0.018	15.761	-0.024	-0.024	0.000	0.000	0.000	0.000
56	B	74	ILE	0	-0.030	-0.007	15.571	0.011	0.011	0.000	0.000	0.000	0.000
57	B	75	ASP	-1	-0.812	-0.937	16.264	0.020	0.020	0.000	0.000	0.000	0.000
58	B	76	THR	0	-0.037	-0.021	16.508	-0.013	-0.013	0.000	0.000	0.000	0.000
59	B	77	GLU	-1	-0.873	-0.921	18.335	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	78	ARG	1	0.850	0.944	15.525	-0.035	-0.035	0.000	0.000	0.000	0.000
61	B	79	ALA	0	0.017	0.002	11.164	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	80	ASP	-1	-0.837	-0.923	12.095	0.036	0.036	0.000	0.000	0.000	0.000
63	B	81	ASN	0	-0.055	-0.030	13.212	-0.035	-0.035	0.000	0.000	0.000	0.000
64	B	82	LEU	0	0.029	0.009	15.811	0.013	0.013	0.000	0.000	0.000	0.000
65	B	83	PRO	0	-0.021	0.008	18.492	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	84	PRO	0	-0.024	-0.015	18.621	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	85	VAL	0	-0.016	-0.004	21.471	0.006	0.006	0.000	0.000	0.000	0.000
68	B	86	CYS	0	-0.035	-0.005	25.318	0.000	0.000	0.000	0.000	0.000	0.000
69	B	87	ASP	-1	-0.826	-0.896	27.329	-0.022	-0.022	0.000	0.000	0.000	0.000
70	B	88	LEU	0	-0.003	-0.011	30.012	0.002	0.002	0.000	0.000	0.000	0.000
71	B	89	SER	0	-0.006	-0.028	33.234	0.002	0.002	0.000	0.000	0.000	0.000
72	B	90	THR	0	-0.028	-0.025	30.854	0.000	0.000	0.000	0.000	0.000	0.000
73	B	91	VAL	0	-0.035	0.003	33.499	0.002	0.002	0.000	0.000	0.000	0.000
74	B	92	SER	0	0.009	-0.002	36.123	0.001	0.001	0.000	0.000	0.000	0.000
75	B	93	ASP	-1	-0.919	-0.950	38.771	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	94	ARG	1	0.924	0.974	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	95	SER	0	0.035	0.006	40.168	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	96	LEU	0	-0.022	-0.008	37.437	0.000	0.000	0.000	0.000	0.000	0.000
79	B	97	VAL	0	-0.040	-0.021	33.105	0.000	0.000	0.000	0.000	0.000	0.000
80	B	98	ASP	-1	-0.839	-0.920	32.661	0.015	0.015	0.000	0.000	0.000	0.000
81	B	99	ILE	0	-0.018	-0.008	27.430	0.000	0.000	0.000	0.000	0.000	0.000
82	B	100	VAL	0	0.012	-0.006	25.160	0.004	0.004	0.000	0.000	0.000	0.000
83	B	101	LEU	0	-0.001	0.008	20.306	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	102	ALA	0	-0.013	-0.022	21.057	0.008	0.008	0.000	0.000	0.000	0.000
85	B	103	LEU	0	0.014	0.004	13.893	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	104	PRO	0	-0.051	0.005	14.296	0.006	0.006	0.000	0.000	0.000	0.000
87	B	105	LEU	0	0.049	0.029	15.324	0.030	0.030	0.000	0.000	0.000	0.000
88	B	106	LEU	0	-0.022	-0.003	9.785	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	107	ASN	0	-0.045	-0.034	12.576	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	108	ALA	0	0.038	0.018	11.980	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	109	ASN	0	0.008	0.004	12.455	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	110	GLY	0	-0.013	0.001	12.875	-0.025	-0.025	0.000	0.000	0.000	0.000
93	B	111	GLY	0	0.020	0.013	9.121	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	112	ASN	0	-0.013	-0.015	8.164	0.002	0.002	0.000	0.000	0.000	0.000
95	B	113	LEU	0	0.004	-0.004	3.551	-0.246	0.080	0.014	-0.061	-0.279	0.000
96	B	114	ASP	-1	-0.835	-0.918	7.433	-0.124	-0.124	0.000	0.000	0.000	0.000
97	B	115	ASN	0	-0.042	-0.029	8.763	-0.049	-0.049	0.000	0.000	0.000	0.000
98	B	116	GLY	0	0.000	0.008	10.289	0.019	0.019	0.000	0.000	0.000	0.000
99	B	117	SER	0	-0.037	-0.023	13.240	0.018	0.018	0.000	0.000	0.000	0.000
100	B	118	GLU	-1	-0.885	-0.937	14.799	-0.067	-0.067	0.000	0.000	0.000	0.000
101	B	119	SER	0	-0.042	-0.026	15.521	0.001	0.001	0.000	0.000	0.000	0.000
102	B	120	GLU	-1	-0.874	-0.932	17.631	-0.016	-0.016	0.000	0.000	0.000	0.000
103	B	121	ARG	1	0.857	0.948	12.644	-0.013	-0.013	0.000	0.000	0.000	0.000
104	B	122	PRO	0	0.025	0.005	16.287	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	123	ARG	1	0.841	0.920	10.798	0.099	0.099	0.000	0.000	0.000	0.000
106	B	124	ARG	1	0.823	0.892	10.285	-0.229	-0.229	0.000	0.000	0.000	0.000
107	B	125	TRP	0	0.009	-0.005	6.835	0.166	0.166	0.000	0.000	0.000	0.000
108	B	126	LYS	1	0.967	1.004	8.699	0.076	0.076	0.000	0.000	0.000	0.000
109	B	127	SER	0	-0.004	-0.020	5.068	-0.229	-0.165	-0.001	-0.001	-0.062	0.000
110	B	128	GLU	-1	-0.814	-0.890	6.181	-0.092	-0.092	0.000	0.000	0.000	0.000
111	B	129	ARG	1	0.984	0.993	6.929	0.126	0.126	0.000	0.000	0.000	0.000
112	B	144	ALA	0	0.001	0.002	4.870	0.160	0.160	0.000	0.000	0.000	0.000
113	B	145	VAL	0	-0.068	-0.041	3.068	-1.753	-0.783	0.067	-0.304	-0.734	-0.002
114	B	146	LEU	0	-0.008	0.004	2.768	-2.981	-0.258	1.815	-1.071	-3.466	0.014
115	B	147	ARG	1	0.851	0.922	4.793	0.062	0.129	-0.001	-0.007	-0.060	0.000
116	B	148	HIS	0	-0.022	-0.020	8.584	0.100	0.100	0.000	0.000	0.000	0.000
117	B	149	ASN	0	-0.016	-0.009	11.343	-0.062	-0.062	0.000	0.000	0.000	0.000
118	B	150	LEU	0	-0.018	0.000	13.806	0.013	0.013	0.000	0.000	0.000	0.000
119	B	151	THR	0	-0.027	-0.028	16.876	-0.017	-0.017	0.000	0.000	0.000	0.000
120	B	152	LEU	0	0.045	0.024	20.220	0.009	0.009	0.000	0.000	0.000	0.000
121	B	153	ARG	1	0.859	0.928	22.248	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	154	MET	0	0.024	0.006	25.841	0.001	0.001	0.000	0.000	0.000	0.000
123	B	155	ALA	0	0.022	0.002	29.132	0.001	0.001	0.000	0.000	0.000	0.000
124	B	156	HIS	0	-0.056	-0.018	30.914	0.001	0.001	0.000	0.000	0.000	0.000
125	B	157	GLN	0	0.037	0.024	27.095	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	158	GLU	-1	-0.890	-0.944	27.174	0.012	0.012	0.000	0.000	0.000	0.000
127	B	159	ASN	0	-0.007	-0.017	24.654	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	160	ALA	0	0.053	0.026	23.869	0.005	0.005	0.000	0.000	0.000	0.000
129	B	161	ALA	0	0.011	0.014	20.291	0.005	0.005	0.000	0.000	0.000	0.000
130	B	162	TRP	0	-0.036	-0.025	18.567	0.003	0.003	0.000	0.000	0.000	0.000
131	B	163	LEU	0	-0.023	0.013	17.607	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	164	THR	0	-0.018	-0.035	21.136	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	165	CYS	0	0.014	0.010	23.829	0.006	0.006	0.000	0.000	0.000	0.000
134	B	166	PRO	0	-0.014	0.007	25.804	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	167	VAL	0	-0.003	-0.008	25.095	0.002	0.002	0.000	0.000	0.000	0.000
136	B	168	THR	0	-0.001	-0.014	28.481	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	169	ARG	1	0.824	0.912	31.849	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	170	LEU	0	-0.036	0.001	32.615	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	171	VAL	0	0.023	-0.009	36.268	0.001	0.001	0.000	0.000	0.000	0.000
140	B	172	ARG	1	0.865	0.927	39.664	0.004	0.004	0.000	0.000	0.000	0.000
141	B	173	ASP	-1	-0.917	-0.925	42.460	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	174	ALA	0	0.005	-0.008	45.409	0.000	0.000	0.000	0.000	0.000	0.000
143	B	175	GLN	0	-0.036	-0.034	46.530	0.000	0.000	0.000	0.000	0.000	0.000
144	B	176	GLY	0	0.039	0.027	44.977	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	177	GLN	0	-0.008	-0.009	40.353	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	178	TRP	0	-0.020	-0.010	36.891	0.002	0.002	0.000	0.000	0.000	0.000
147	B	179	CYS	0	0.024	0.009	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	180	ARG	1	0.904	0.945	32.507	0.000	0.000	0.000	0.000	0.000	0.000
149	B	181	ASP	-1	-0.797	-0.886	36.830	0.009	0.009	0.000	0.000	0.000	0.000
150	B	182	PRO	0	0.015	-0.004	38.103	0.001	0.001	0.000	0.000	0.000	0.000
151	B	183	ARG	1	0.857	0.915	40.064	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	184	PHE	0	-0.055	-0.009	31.534	0.002	0.002	0.000	0.000	0.000	0.000
153	B	185	ILE	0	0.006	0.007	34.600	0.000	0.000	0.000	0.000	0.000	0.000
154	B	186	PRO	0	0.003	0.017	29.976	0.001	0.001	0.000	0.000	0.000	0.000
155	B	187	PRO	0	0.009	-0.008	28.913	0.001	0.001	0.000	0.000	0.000	0.000
156	B	188	LEU	0	-0.022	0.006	29.508	0.001	0.001	0.000	0.000	0.000	0.000
157	B	189	LEU	0	-0.015	-0.012	23.530	0.005	0.005	0.000	0.000	0.000	0.000
158	B	190	THR	0	-0.022	-0.016	28.019	0.003	0.003	0.000	0.000	0.000	0.000
159	B	191	LEU	0	0.054	0.026	30.356	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	192	SER	0	0.045	0.013	30.798	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	193	ALA	0	-0.031	0.007	29.611	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	194	SER	0	-0.016	-0.003	31.405	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	195	PRO	0	0.042	0.005	34.333	0.000	0.000	0.000	0.000	0.000	0.000
164	B	196	SER	0	0.014	0.015	37.317	0.000	0.000	0.000	0.000	0.000	0.000
165	B	197	LEU	0	0.064	0.033	37.207	0.000	0.000	0.000	0.000	0.000	0.000
166	B	198	MET	0	-0.021	-0.017	36.608	0.001	0.001	0.000	0.000	0.000	0.000
167	B	199	THR	0	0.001	0.009	39.706	0.000	0.000	0.000	0.000	0.000	0.000
168	B	200	GLU	-1	-0.898	-0.954	43.032	0.017	0.017	0.000	0.000	0.000	0.000
169	B	201	LEU	0	-0.034	-0.019	40.490	0.000	0.000	0.000	0.000	0.000	0.000
170	B	202	LEU	0	-0.020	-0.005	41.852	0.000	0.000	0.000	0.000	0.000	0.000
171	B	203	GLU	-1	-0.951	-0.975	45.153	0.012	0.012	0.000	0.000	0.000	0.000
172	B	204	LEU	0	-0.035	-0.013	45.862	0.000	0.000	0.000	0.000	0.000	0.000
173	B	205	LEU	0	0.001	-0.011	44.573	0.000	0.000	0.000	0.000	0.000	0.000
174	B	206	HIS	0	0.033	0.027	48.211	0.000	0.000	0.000	0.000	0.000	0.000
175	B	207	HIS	0	-0.017	-0.013	51.142	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	208	LEU	0	0.004	0.001	49.234	0.000	0.000	0.000	0.000	0.000	0.000
177	B	209	GLN	0	-0.049	-0.035	49.031	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	210	ALA	0	-0.004	0.001	53.528	0.000	0.000	0.000	0.000	0.000	0.000
179	B	211	ARG	1	0.922	0.964	56.099	-0.014	-0.014	0.000	0.000	0.000	0.000
180	B	212	ARG	1	0.966	1.008	52.331	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	213	GLN	0	-0.051	-0.028	56.997	0.000	0.000	0.000	0.000	0.000	0.000
182	B	214	ARG	1	0.965	0.983	59.276	-0.012	-0.012	0.000	0.000	0.000	0.000
183	B	215	LEU	0	0.027	-0.013	58.777	0.000	0.000	0.000	0.000	0.000	0.000
184	B	216	MET	0	-0.026	-0.001	58.054	0.000	0.000	0.000	0.000	0.000	0.000
185	B	217	SER	0	-0.035	-0.012	61.783	0.000	0.000	0.000	0.000	0.000	0.000
186	B	218	MET	0	-0.070	-0.010	64.298	0.000	0.000	0.000	0.000	0.000	0.000
187	B	219	ARG	1	0.838	0.917	63.569	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	220	ARG	1	0.891	0.938	66.423	-0.012	-0.012	0.000	0.000	0.000	0.000
189	B	221	GLU	-1	-0.780	-0.847	69.345	0.012	0.012	0.000	0.000	0.000	0.000
190	B	222	ASN	0	-0.047	-0.026	70.381	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	223	ASN	0	-0.010	-0.012	70.304	0.000	0.000	0.000	0.000	0.000	0.000
192	B	224	ALA	0	0.015	0.009	66.299	0.000	0.000	0.000	0.000	0.000	0.000
193	B	225	ARG	1	0.859	0.894	65.154	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	226	LEU	0	-0.001	-0.005	61.288	0.000	0.000	0.000	0.000	0.000	0.000
195	B	227	ALA	0	-0.010	-0.009	65.238	0.000	0.000	0.000	0.000	0.000	0.000
196	B	228	ASP	-1	-0.868	-0.905	66.580	0.013	0.013	0.000	0.000	0.000	0.000
197	B	229	PHE	0	-0.026	-0.017	63.601	0.000	0.000	0.000	0.000	0.000	0.000
198	B	230	ALA	0	0.013	0.015	67.762	0.000	0.000	0.000	0.000	0.000	0.000
199	B	231	VAL	0	0.007	-0.015	68.612	0.000	0.000	0.000	0.000	0.000	0.000
200	B	232	ALA	0	-0.014	0.006	69.638	0.000	0.000	0.000	0.000	0.000	0.000
201	B	233	ASP	-1	-0.886	-0.952	66.817	0.013	0.013	0.000	0.000	0.000	0.000
202	B	234	VAL	0	0.041	0.018	63.721	0.001	0.001	0.000	0.000	0.000	0.000
203	B	235	SER	0	0.013	0.012	62.352	0.001	0.001	0.000	0.000	0.000	0.000
204	B	236	LEU	0	0.037	0.011	61.610	0.000	0.000	0.000	0.000	0.000	0.000
205	B	237	PHE	0	0.008	0.012	58.760	0.000	0.000	0.000	0.000	0.000	0.000
206	B	238	TRP	0	0.022	0.005	56.455	0.001	0.001	0.000	0.000	0.000	0.000
207	B	239	LEU	0	0.026	0.019	56.805	0.001	0.001	0.000	0.000	0.000	0.000
208	B	240	LEU	0	-0.007	-0.007	56.532	0.001	0.001	0.000	0.000	0.000	0.000
209	B	241	ASN	0	-0.085	-0.030	54.763	0.001	0.001	0.000	0.000	0.000	0.000
210	B	242	ALA	0	0.039	0.030	52.765	0.001	0.001	0.000	0.000	0.000	0.000
211	B	243	LEU	0	0.007	-0.005	51.571	0.001	0.001	0.000	0.000	0.000	0.000
212	B	244	ASN	0	-0.041	-0.051	51.742	0.000	0.000	0.000	0.000	0.000	0.000
213	B	245	SER	0	-0.040	-0.016	49.705	0.001	0.001	0.000	0.000	0.000	0.000
214	B	246	ALA	0	0.019	0.015	47.219	0.001	0.001	0.000	0.000	0.000	0.000
215	B	247	GLU	-1	-0.835	-0.908	46.571	0.022	0.022	0.000	0.000	0.000	0.000
216	B	248	PRO	0	-0.025	-0.016	46.602	0.000	0.000	0.000	0.000	0.000	0.000
217	B	249	VAL	0	0.016	0.014	42.085	0.001	0.001	0.000	0.000	0.000	0.000
218	B	250	LEU	0	0.007	-0.017	42.109	0.001	0.001	0.000	0.000	0.000	0.000
219	B	251	LYS	1	0.859	0.942	42.480	-0.023	-0.023	0.000	0.000	0.000	0.000
220	B	252	GLU	-1	-0.798	-0.884	37.857	0.041	0.041	0.000	0.000	0.000	0.000
221	B	253	LEU	0	-0.064	-0.046	36.842	0.002	0.002	0.000	0.000	0.000	0.000
222	B	254	LEU	0	-0.023	-0.022	37.625	0.001	0.001	0.000	0.000	0.000	0.000
223	B	255	ASP	-1	-0.920	-0.942	39.484	0.024	0.024	0.000	0.000	0.000	0.000
224	B	256	MET	0	-0.063	-0.024	33.327	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	257	PRO	0	0.017	0.017	35.163	0.004	0.004	0.000	0.000	0.000	0.000
226	B	258	TYR	0	-0.020	-0.038	29.716	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	259	ARG	1	0.786	0.896	29.391	-0.040	-0.040	0.000	0.000	0.000	0.000
228	B	260	HIS	0	0.057	0.019	27.694	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	261	PRO	0	0.035	0.008	30.729	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	262	GLU	-1	-0.798	-0.906	31.010	0.064	0.064	0.000	0.000	0.000	0.000
231	B	263	LEU	0	-0.063	-0.031	32.529	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	264	LEU	0	0.037	0.021	35.932	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	265	TYR	0	-0.013	-0.029	37.634	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	266	ARG	1	0.936	0.973	35.171	-0.053	-0.053	0.000	0.000	0.000	0.000
235	B	267	GLU	-1	-0.800	-0.899	40.261	0.035	0.035	0.000	0.000	0.000	0.000
236	B	268	LEU	0	-0.007	0.004	41.316	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	269	ALA	0	0.035	0.004	43.116	-0.002	-0.002	0.000	0.000	0.000	0.000
238	B	270	ARG	1	0.793	0.896	42.365	-0.037	-0.037	0.000	0.000	0.000	0.000
239	B	271	LEU	0	-0.006	0.002	46.273	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	272	ALA	0	0.027	0.004	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	273	GLY	0	0.023	0.007	48.765	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	274	SER	0	-0.033	-0.026	50.463	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	275	LEU	0	-0.030	-0.025	52.070	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	276	LEU	0	-0.019	0.000	51.404	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	277	THR	0	-0.063	-0.014	54.964	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	278	PHE	0	-0.024	-0.022	57.394	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	279	SER	0	0.008	0.006	57.459	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	280	LEU	0	0.012	-0.005	59.497	0.000	0.000	0.000	0.000	0.000	0.000
249	B	281	GLU	-1	-0.964	-0.972	59.183	0.013	0.013	0.000	0.000	0.000	0.000
250	B	282	HIS	0	-0.028	-0.009	54.688	0.001	0.001	0.000	0.000	0.000	0.000
251	B	283	ASN	0	0.038	0.016	54.808	0.000	0.000	0.000	0.000	0.000	0.000
252	B	284	VAL	0	0.028	-0.003	50.825	0.000	0.000	0.000	0.000	0.000	0.000
253	B	285	ASP	-1	-0.910	-0.963	49.832	0.021	0.021	0.000	0.000	0.000	0.000
254	B	286	ALA	0	-0.054	-0.016	49.206	0.000	0.000	0.000	0.000	0.000	0.000
255	B	287	VAL	0	-0.038	-0.018	45.160	0.000	0.000	0.000	0.000	0.000	0.000
256	B	288	PRO	0	0.002	0.021	42.912	0.001	0.001	0.000	0.000	0.000	0.000
257	B	289	ALA	0	0.034	0.029	40.777	0.001	0.001	0.000	0.000	0.000	0.000
258	B	290	TYR	0	-0.062	-0.043	32.411	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	291	HIS	0	0.043	0.027	36.004	0.003	0.003	0.000	0.000	0.000	0.000
260	B	292	HIS	0	-0.024	-0.018	28.179	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	293	GLU	-1	-0.910	-0.981	31.488	0.042	0.042	0.000	0.000	0.000	0.000
262	B	294	THR	0	-0.012	-0.004	32.520	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	295	PRO	0	0.045	0.019	34.115	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	296	GLU	-1	-0.761	-0.865	36.963	0.017	0.017	0.000	0.000	0.000	0.000
265	B	297	ASN	0	-0.047	-0.022	39.813	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	298	VAL	0	-0.028	-0.004	37.852	0.000	0.000	0.000	0.000	0.000	0.000
267	B	299	PHE	0	0.004	-0.009	36.183	0.000	0.000	0.000	0.000	0.000	0.000
268	B	300	PRO	0	0.081	0.049	40.927	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	301	PRO	0	-0.032	-0.020	43.426	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	302	LEU	0	0.014	0.010	42.814	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	303	LEU	0	0.030	0.018	42.850	0.000	0.000	0.000	0.000	0.000	0.000
272	B	304	SER	0	-0.024	-0.009	46.713	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	305	LEU	0	-0.024	-0.009	48.883	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	306	LEU	0	0.010	0.002	46.453	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	307	ASN	0	0.034	0.010	49.377	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	308	ARG	1	0.973	0.998	51.115	-0.016	-0.016	0.000	0.000	0.000	0.000
277	B	309	LEU	0	-0.008	-0.010	52.219	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	310	LEU	0	-0.017	-0.001	51.562	0.000	0.000	0.000	0.000	0.000	0.000
279	B	311	GLU	-1	-0.961	-0.984	55.738	0.012	0.012	0.000	0.000	0.000	0.000
280	B	312	ALA	0	0.007	0.011	58.491	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	313	SER	0	-0.088	-0.042	58.069	0.000	0.000	0.000	0.000	0.000	0.000
282	B	314	LEU	0	-0.046	-0.037	60.184	0.000	0.000	0.000	0.000	0.000	0.000
283	B	315	PRO	0	-0.002	0.008	63.331	0.000	0.000	0.000	0.000	0.000	0.000
284	B	316	SER	0	-0.007	-0.013	65.932	0.000	0.000	0.000	0.000	0.000	0.000
285	B	317	ARG	1	0.857	0.921	67.868	-0.011	-0.011	0.000	0.000	0.000	0.000
286	B	318	VAL	0	-0.005	0.001	71.299	0.000	0.000	0.000	0.000	0.000	0.000
287	B	319	VAL	0	-0.021	-0.004	74.820	0.000	0.000	0.000	0.000	0.000	0.000
288	B	320	PHE	0	-0.060	-0.028	77.232	0.000	0.000	0.000	0.000	0.000	0.000
289	B	321	ILE	0	0.017	0.013	80.364	0.000	0.000	0.000	0.000	0.000	0.000
290	B	322	GLU	-1	-0.910	-0.965	82.932	0.009	0.009	0.000	0.000	0.000	0.000
291	B	323	LEU	0	-0.050	-0.021	86.243	0.000	0.000	0.000	0.000	0.000	0.000
292	B	324	LYS	1	0.929	0.960	89.696	-0.008	-0.008	0.000	0.000	0.000	0.000
293	B	325	GLN	0	0.028	0.019	92.706	0.000	0.000	0.000	0.000	0.000	0.000
294	B	326	LYS	1	0.907	0.962	95.976	-0.006	-0.006	0.000	0.000	0.000	0.000
295	B	327	GLY	0	0.044	0.023	99.244	0.000	0.000	0.000	0.000	0.000	0.000
296	B	328	VAL	0	-0.003	0.002	100.346	0.000	0.000	0.000	0.000	0.000	0.000
297	B	329	MET	0	-0.039	0.000	97.756	0.000	0.000	0.000	0.000	0.000	0.000
298	B	330	TRP	0	0.006	-0.007	92.750	0.000	0.000	0.000	0.000	0.000	0.000
299	B	331	GLU	-1	-0.897	-0.968	92.166	0.007	0.007	0.000	0.000	0.000	0.000
300	B	332	GLY	0	0.038	0.027	88.373	0.000	0.000	0.000	0.000	0.000	0.000
301	B	333	ALA	0	-0.012	-0.007	86.237	0.000	0.000	0.000	0.000	0.000	0.000
302	B	334	LEU	0	-0.023	-0.012	83.451	0.000	0.000	0.000	0.000	0.000	0.000
303	B	335	HIS	0	0.044	0.011	81.698	0.000	0.000	0.000	0.000	0.000	0.000
304	B	336	ASP	-1	-0.830	-0.920	76.573	0.010	0.010	0.000	0.000	0.000	0.000
305	B	337	ALA	0	0.036	0.003	75.123	0.000	0.000	0.000	0.000	0.000	0.000
306	B	338	ARG	1	0.900	0.952	71.541	-0.011	-0.011	0.000	0.000	0.000	0.000
307	B	339	LEU	0	-0.014	-0.008	74.706	0.000	0.000	0.000	0.000	0.000	0.000
308	B	340	ARG	1	0.830	0.919	76.919	-0.009	-0.009	0.000	0.000	0.000	0.000
309	B	341	GLU	-1	-0.856	-0.904	70.985	0.010	0.010	0.000	0.000	0.000	0.000
310	B	342	GLY	0	-0.003	-0.010	74.524	0.000	0.000	0.000	0.000	0.000	0.000
311	B	343	ALA	0	-0.037	-0.013	74.841	0.000	0.000	0.000	0.000	0.000	0.000
312	B	344	ASP	-1	-0.843	-0.899	76.796	0.007	0.007	0.000	0.000	0.000	0.000
313	B	345	PHE	0	0.009	-0.004	79.107	0.000	0.000	0.000	0.000	0.000	0.000
314	B	346	TRP	0	0.022	-0.002	78.307	0.000	0.000	0.000	0.000	0.000	0.000
315	B	347	LEU	0	0.003	0.000	83.320	0.000	0.000	0.000	0.000	0.000	0.000
316	B	348	SER	0	-0.019	-0.001	84.780	0.000	0.000	0.000	0.000	0.000	0.000
317	B	349	VAL	0	0.004	-0.002	86.691	0.000	0.000	0.000	0.000	0.000	0.000
318	B	350	ARG	1	0.815	0.908	85.997	-0.007	-0.007	0.000	0.000	0.000	0.000
319	B	351	SER	0	0.012	-0.007	92.091	0.000	0.000	0.000	0.000	0.000	0.000
320	B	352	SER	0	0.048	0.041	95.869	0.000	0.000	0.000	0.000	0.000	0.000
321	B	353	MET	0	-0.092	-0.019	98.340	0.000	0.000	0.000	0.000	0.000	0.000
322	B	354	PRO	0	0.012	0.011	97.069	0.000	0.000	0.000	0.000	0.000	0.000
323	B	355	GLY	0	0.068	0.026	93.658	0.000	0.000	0.000	0.000	0.000	0.000
324	B	356	HIS	0	0.017	-0.011	94.009	0.000	0.000	0.000	0.000	0.000	0.000
325	B	357	GLU	-1	-0.893	-0.960	95.218	0.004	0.004	0.000	0.000	0.000	0.000
326	B	358	LEU	0	0.058	0.030	93.139	0.000	0.000	0.000	0.000	0.000	0.000
327	B	359	GLN	0	0.009	-0.011	90.579	0.000	0.000	0.000	0.000	0.000	0.000
328	B	360	THR	0	-0.039	-0.003	93.990	0.000	0.000	0.000	0.000	0.000	0.000
329	B	361	LYS	1	0.902	0.967	97.115	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	362	PHE	0	0.072	0.034	91.770	0.000	0.000	0.000	0.000	0.000	0.000
331	B	363	PRO	0	-0.002	-0.002	92.888	0.000	0.000	0.000	0.000	0.000	0.000
332	B	364	GLN	0	-0.078	-0.030	94.972	0.000	0.000	0.000	0.000	0.000	0.000
333	B	365	LEU	0	-0.054	-0.042	98.690	0.000	0.000	0.000	0.000	0.000	0.000
334	B	366	CYS	0	-0.065	-0.015	94.040	0.000	0.000	0.000	0.000	0.000	0.000
335	B	367	LYS	1	0.940	0.987	96.159	-0.004	-0.004	0.000	0.000	0.000	0.000
336	B	368	ALA	0	0.042	0.008	92.704	0.000	0.000	0.000	0.000	0.000	0.000
337	B	369	GLY	0	-0.015	-0.021	94.771	0.000	0.000	0.000	0.000	0.000	0.000
338	B	370	SER	0	-0.004	-0.020	94.282	0.000	0.000	0.000	0.000	0.000	0.000
339	B	371	PRO	0	-0.030	-0.001	90.889	0.000	0.000	0.000	0.000	0.000	0.000
340	B	372	ASP	-1	-0.883	-0.948	93.107	0.006	0.006	0.000	0.000	0.000	0.000
341	B	373	ASP	-1	-0.897	-0.938	95.132	0.005	0.005	0.000	0.000	0.000	0.000
342	B	374	VAL	0	-0.052	-0.033	97.455	0.000	0.000	0.000	0.000	0.000	0.000
343	B	375	SER	0	-0.004	0.012	99.714	0.000	0.000	0.000	0.000	0.000	0.000
344	B	376	GLU	-1	-0.943	-0.982	100.951	0.005	0.005	0.000	0.000	0.000	0.000
345	B	377	VAL	0	-0.014	-0.021	102.846	0.000	0.000	0.000	0.000	0.000	0.000
346	B	378	VAL	0	-0.001	0.022	98.615	0.000	0.000	0.000	0.000	0.000	0.000
347	B	379	ASN	0	-0.024	-0.023	101.754	0.000	0.000	0.000	0.000	0.000	0.000
348	B	380	VAL	0	-0.016	-0.010	101.443	0.000	0.000	0.000	0.000	0.000	0.000
349	B	381	ALA	0	0.001	0.011	97.188	0.000	0.000	0.000	0.000	0.000	0.000
350	B	382	LEU	0	0.028	0.011	93.246	0.000	0.000	0.000	0.000	0.000	0.000
351	B	383	SER	0	0.004	0.001	94.332	0.000	0.000	0.000	0.000	0.000	0.000
352	B	384	GLY	0	-0.017	-0.015	90.475	0.000	0.000	0.000	0.000	0.000	0.000
353	B	385	VAL	0	-0.014	-0.003	89.227	0.000	0.000	0.000	0.000	0.000	0.000
354	B	386	ILE	0	-0.023	-0.014	89.537	0.000	0.000	0.000	0.000	0.000	0.000
355	B	387	ILE	0	0.000	0.011	89.085	0.000	0.000	0.000	0.000	0.000	0.000
356	B	388	ARG	1	0.869	0.895	82.923	-0.006	-0.006	0.000	0.000	0.000	0.000
357	B	389	PRO	0	-0.019	-0.015	87.401	0.000	0.000	0.000	0.000	0.000	0.000
358	B	390	VAL	0	-0.055	-0.028	82.921	0.000	0.000	0.000	0.000	0.000	0.000
359	B	391	THR	0	0.009	0.005	80.763	0.000	0.000	0.000	0.000	0.000	0.000
360	B	392	HIS	0	0.006	0.001	76.017	0.000	0.000	0.000	0.000	0.000	0.000
361	B	393	VAL	0	0.054	0.049	77.808	0.000	0.000	0.000	0.000	0.000	0.000
362	B	394	PRO	0	-0.045	-0.039	74.112	0.000	0.000	0.000	0.000	0.000	0.000
363	B	395	ALA	0	0.029	0.007	73.324	0.000	0.000	0.000	0.000	0.000	0.000
364	B	396	ALA	0	-0.028	0.002	74.632	0.000	0.000	0.000	0.000	0.000	0.000
365	B	397	ILE	0	0.030	0.012	72.332	0.000	0.000	0.000	0.000	0.000	0.000
366	B	398	PRO	0	-0.014	-0.003	76.073	0.000	0.000	0.000	0.000	0.000	0.000
367	B	399	LEU	0	-0.002	0.006	76.830	0.000	0.000	0.000	0.000	0.000	0.000
368	B	400	ARG	1	0.879	0.928	80.770	-0.008	-0.008	0.000	0.000	0.000	0.000
369	B	401	LEU	0	0.019	0.015	84.572	0.000	0.000	0.000	0.000	0.000	0.000
370	B	402	GLU	-1	-0.909	-0.961	86.188	0.005	0.005	0.000	0.000	0.000	0.000
371	B	403	ASN	0	-0.071	-0.037	86.586	0.000	0.000	0.000	0.000	0.000	0.000
372	B	404	GLN	0	0.027	0.025	87.697	0.000	0.000	0.000	0.000	0.000	0.000
373	B	405	TYR	0	0.006	0.002	83.367	0.000	0.000	0.000	0.000	0.000	0.000
374	B	406	PHE	0	0.036	0.003	86.270	0.000	0.000	0.000	0.000	0.000	0.000
375	B	407	ALA	0	-0.018	0.003	83.701	0.000	0.000	0.000	0.000	0.000	0.000
376	B	408	LEU	0	-0.009	-0.017	84.428	0.000	0.000	0.000	0.000	0.000	0.000
377	B	409	ASP	-1	-0.784	-0.843	84.749	0.006	0.006	0.000	0.000	0.000	0.000
378	B	410	LEU	0	0.000	-0.004	83.976	0.000	0.000	0.000	0.000	0.000	0.000
379	B	411	SER	0	0.025	0.012	84.647	0.000	0.000	0.000	0.000	0.000	0.000
380	B	412	THR	0	-0.001	-0.019	83.456	0.000	0.000	0.000	0.000	0.000	0.000
381	B	413	ASP	-1	-0.877	-0.944	85.020	0.006	0.006	0.000	0.000	0.000	0.000
382	B	414	ALA	0	-0.032	-0.006	88.178	0.000	0.000	0.000	0.000	0.000	0.000
383	B	415	ALA	0	0.009	0.001	83.331	0.000	0.000	0.000	0.000	0.000	0.000
384	B	416	ARG	1	0.956	0.992	84.252	-0.006	-0.006	0.000	0.000	0.000	0.000
385	B	417	ALA	0	0.035	0.016	85.786	0.000	0.000	0.000	0.000	0.000	0.000
386	B	418	MET	0	-0.016	-0.017	86.715	0.000	0.000	0.000	0.000	0.000	0.000
387	B	419	LEU	0	-0.005	-0.003	81.070	0.000	0.000	0.000	0.000	0.000	0.000
388	B	420	ASP	-1	-0.959	-0.979	84.798	0.007	0.007	0.000	0.000	0.000	0.000
389	B	421	ALA	0	-0.025	-0.011	86.556	0.000	0.000	0.000	0.000	0.000	0.000
390	B	422	GLY	0	-0.017	0.002	85.968	0.000	0.000	0.000	0.000	0.000	0.000
391	B	423	ARG	1	0.777	0.894	86.903	-0.006	-0.006	0.000	0.000	0.000	0.000
392	B	424	CYS	0	0.007	0.001	88.095	0.000	0.000	0.000	0.000	0.000	0.000
393	B	425	THR	0	0.043	0.026	90.226	0.000	0.000	0.000	0.000	0.000	0.000
394	B	426	PHE	0	0.004	-0.001	88.468	0.000	0.000	0.000	0.000	0.000	0.000
395	B	427	TYR	0	0.076	0.030	94.678	0.000	0.000	0.000	0.000	0.000	0.000
396	B	428	THR	0	-0.012	-0.009	95.825	0.000	0.000	0.000	0.000	0.000	0.000
397	B	429	PRO	0	0.023	0.014	98.858	0.000	0.000	0.000	0.000	0.000	0.000
398	B	430	ALA	0	0.066	0.014	102.025	0.000	0.000	0.000	0.000	0.000	0.000
399	B	431	SER	0	-0.053	-0.025	104.054	0.000	0.000	0.000	0.000	0.000	0.000
400	B	432	LEU	0	-0.004	-0.014	97.574	0.000	0.000	0.000	0.000	0.000	0.000
401	B	433	GLY	0	0.016	0.020	99.993	0.000	0.000	0.000	0.000	0.000	0.000
402	B	434	ASP	-1	-0.953	-0.966	98.567	0.006	0.006	0.000	0.000	0.000	0.000
403	B	435	VAL	0	-0.008	-0.002	95.048	0.000	0.000	0.000	0.000	0.000	0.000
404	B	436	LYS	1	0.955	0.974	89.466	-0.007	-0.007	0.000	0.000	0.000	0.000
405	B	437	LEU	0	-0.011	-0.010	90.591	0.000	0.000	0.000	0.000	0.000	0.000
406	B	438	GLU	-1	-0.887	-0.944	85.231	0.008	0.008	0.000	0.000	0.000	0.000
407	B	439	LEU	0	0.015	0.017	84.203	0.000	0.000	0.000	0.000	0.000	0.000
408	B	440	PHE	0	0.017	0.011	79.444	0.000	0.000	0.000	0.000	0.000	0.000
409	B	441	ALA	0	0.022	0.014	78.903	0.000	0.000	0.000	0.000	0.000	0.000
410	B	442	VAL	0	-0.009	-0.008	73.663	0.000	0.000	0.000	0.000	0.000	0.000
411	B	443	LEU	0	-0.016	-0.008	72.166	0.000	0.000	0.000	0.000	0.000	0.000
412	B	444	ARG	1	0.900	0.943	71.898	-0.008	-0.008	0.000	0.000	0.000	0.000
413	B	445	THR	0	0.001	0.012	66.508	0.000	0.000	0.000	0.000	0.000	0.000

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