FMO DATABASE

FMODB ID: 5JMVZ

Calculation Name: 4KNC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KNC

Chain ID: B

ChEMBL ID:

UniProt ID: Q51372

Base Structure: X-ray

Registration Date: 2023-09-24

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	420
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7466340.559891
FMO2-HF: Nuclear repulsion	7300910.577258
FMO2-HF: Total energy	-165429.982633
FMO2-MP2: Total energy	-165918.034905

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:42:ASN)

Summations of interaction energy for fragment #1(B:42:ASN)

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.
-11.623	-5.484	4.741	-4.539	-6.34	-0.018

Interaction energy analysis for fragmet #1(B:42:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.007

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	44	CYS	0	-0.072	-0.019	3.673	-1.558	0.070	-0.014	-0.816	-0.799	0.002
4	B	45	PRO	0	0.085	0.018	6.309	-0.003	-0.003	0.000	0.000	0.000	0.000
5	B	46	ALA	0	0.000	0.001	8.068	-0.007	-0.007	0.000	0.000	0.000	0.000
6	B	47	ALA	0	0.000	0.005	7.787	-0.035	-0.035	0.000	0.000	0.000	0.000
7	B	48	ALA	0	0.029	0.017	8.981	-0.030	-0.030	0.000	0.000	0.000	0.000
8	B	49	TYR	0	-0.004	0.004	10.591	-0.009	-0.009	0.000	0.000	0.000	0.000
9	B	50	ASP	-1	-0.749	-0.874	14.281	-0.072	-0.072	0.000	0.000	0.000	0.000
10	B	51	SER	0	-0.015	-0.007	17.002	-0.018	-0.018	0.000	0.000	0.000	0.000
11	B	52	ARG	1	0.913	0.961	13.762	0.029	0.029	0.000	0.000	0.000	0.000
12	B	53	TYR	0	-0.086	-0.059	11.394	-0.060	-0.060	0.000	0.000	0.000	0.000
13	B	54	ASN	0	0.014	0.013	17.812	-0.017	-0.017	0.000	0.000	0.000	0.000
14	B	55	THR	0	0.018	0.004	20.030	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	56	LYS	1	0.987	0.980	21.711	0.091	0.091	0.000	0.000	0.000	0.000
16	B	57	TYR	0	0.014	0.002	14.182	-0.012	-0.012	0.000	0.000	0.000	0.000
17	B	58	LEU	0	0.031	0.005	14.926	-0.034	-0.034	0.000	0.000	0.000	0.000
18	B	59	GLY	0	0.069	0.052	17.268	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	60	PHE	0	-0.037	-0.007	17.653	0.008	0.008	0.000	0.000	0.000	0.000
20	B	61	PHE	0	-0.024	-0.038	13.479	-0.053	-0.053	0.000	0.000	0.000	0.000
21	B	62	THR	0	0.019	0.041	14.100	-0.024	-0.024	0.000	0.000	0.000	0.000
22	B	63	HIS	1	0.887	0.943	11.112	-0.021	-0.021	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.018	-0.020	8.841	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	65	VAL	0	-0.012	-0.003	8.016	0.156	0.156	0.000	0.000	0.000	0.000
25	B	66	GLN	0	0.030	0.018	2.210	-7.868	-6.323	4.189	-2.492	-3.242	-0.019
26	B	67	ALA	0	0.002	0.009	5.759	0.263	0.263	0.000	0.000	0.000	0.000
27	B	68	GLN	0	-0.023	-0.023	6.813	-0.184	-0.184	0.000	0.000	0.000	0.000
28	B	69	ASP	-1	-0.834	-0.883	7.748	-1.761	-1.761	0.000	0.000	0.000	0.000
29	B	70	ASP	-1	-0.878	-0.968	5.048	-5.066	-5.066	0.000	0.000	0.000	0.000
30	B	71	TRP	0	-0.063	-0.026	6.098	0.183	0.183	0.000	0.000	0.000	0.000
31	B	72	LEU	0	-0.008	0.013	5.032	0.039	0.039	0.000	0.000	0.000	0.000
32	B	73	PHE	0	-0.022	-0.016	8.625	0.079	0.079	0.000	0.000	0.000	0.000
33	B	74	ARG	1	0.834	0.928	11.338	0.437	0.437	0.000	0.000	0.000	0.000
34	B	75	THR	0	0.023	0.008	13.375	0.009	0.009	0.000	0.000	0.000	0.000
35	B	76	THR	0	-0.029	-0.033	15.812	0.001	0.001	0.000	0.000	0.000	0.000
36	B	77	TYR	0	-0.039	-0.015	17.816	0.001	0.001	0.000	0.000	0.000	0.000
37	B	78	ASP	-1	-0.785	-0.896	14.978	-0.431	-0.431	0.000	0.000	0.000	0.000
38	B	79	LEU	0	-0.034	-0.017	14.049	0.005	0.005	0.000	0.000	0.000	0.000
39	B	80	ARG	1	0.900	1.000	18.367	0.175	0.175	0.000	0.000	0.000	0.000
40	B	81	THR	0	0.005	-0.016	21.712	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	82	ASP	-1	-0.906	-0.937	24.869	-0.099	-0.099	0.000	0.000	0.000	0.000
42	B	83	PHE	0	0.016	-0.016	24.095	-0.015	-0.015	0.000	0.000	0.000	0.000
43	B	84	GLY	0	0.017	0.018	29.156	0.009	0.009	0.000	0.000	0.000	0.000
44	B	85	THR	0	0.026	0.012	31.942	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	86	SER	0	0.046	0.023	34.543	0.005	0.005	0.000	0.000	0.000	0.000
46	B	87	ALA	0	0.016	-0.014	37.587	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	88	GLU	-1	-0.798	-0.886	40.970	-0.055	-0.055	0.000	0.000	0.000	0.000
48	B	89	GLY	0	0.070	0.041	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	90	TRP	0	-0.020	-0.015	35.259	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	91	ARG	1	0.861	0.918	40.619	0.052	0.052	0.000	0.000	0.000	0.000
51	B	92	GLU	-1	-0.794	-0.891	40.693	-0.068	-0.068	0.000	0.000	0.000	0.000
52	B	93	LEU	0	-0.005	0.002	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	94	ARG	1	0.836	0.922	41.346	0.062	0.062	0.000	0.000	0.000	0.000
54	B	95	ALA	0	0.001	0.003	44.524	0.001	0.001	0.000	0.000	0.000	0.000
55	B	96	LEU	0	0.047	0.012	40.797	0.001	0.001	0.000	0.000	0.000	0.000
56	B	97	ARG	1	0.844	0.919	43.340	0.068	0.068	0.000	0.000	0.000	0.000
57	B	98	ASP	-1	-0.855	-0.935	44.900	-0.060	-0.060	0.000	0.000	0.000	0.000
58	B	99	GLU	-1	-0.829	-0.892	47.704	-0.055	-0.055	0.000	0.000	0.000	0.000
59	B	100	LEU	0	0.001	-0.011	42.957	0.000	0.000	0.000	0.000	0.000	0.000
60	B	101	LYS	1	0.920	0.973	47.475	0.065	0.065	0.000	0.000	0.000	0.000
61	B	102	ARG	1	0.762	0.861	49.473	0.056	0.056	0.000	0.000	0.000	0.000
62	B	103	LYS	1	0.879	0.966	49.269	0.066	0.066	0.000	0.000	0.000	0.000
63	B	104	GLY	0	-0.022	-0.008	51.420	0.000	0.000	0.000	0.000	0.000	0.000
64	B	105	ILE	0	-0.054	-0.016	44.879	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	106	GLU	-1	-0.862	-0.938	45.060	-0.071	-0.071	0.000	0.000	0.000	0.000
66	B	107	LEU	0	-0.023	-0.014	39.350	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	108	VAL	0	0.021	0.003	36.732	0.001	0.001	0.000	0.000	0.000	0.000
68	B	109	VAL	0	-0.018	0.002	33.872	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	110	VAL	0	-0.028	-0.025	29.864	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	111	TYR	0	0.058	0.025	29.840	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	112	GLN	0	-0.010	-0.002	23.239	0.002	0.002	0.000	0.000	0.000	0.000
72	B	113	PRO	0	0.022	0.025	24.609	0.003	0.003	0.000	0.000	0.000	0.000
73	B	114	THR	0	0.039	0.018	20.403	-0.024	-0.024	0.000	0.000	0.000	0.000
74	B	115	ARG	1	0.833	0.906	12.297	0.697	0.697	0.000	0.000	0.000	0.000
75	B	116	GLY	0	0.017	0.020	17.414	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	117	LEU	0	-0.041	-0.012	18.342	0.013	0.013	0.000	0.000	0.000	0.000
77	B	118	VAL	0	0.027	0.024	20.851	0.011	0.011	0.000	0.000	0.000	0.000
78	B	119	ASN	0	-0.033	-0.044	16.242	-0.020	-0.020	0.000	0.000	0.000	0.000
79	B	120	ARG	1	0.970	1.003	16.236	0.098	0.098	0.000	0.000	0.000	0.000
80	B	121	GLU	-1	-0.824	-0.929	16.390	-0.182	-0.182	0.000	0.000	0.000	0.000
81	B	122	LYS	1	0.914	0.981	12.688	0.541	0.541	0.000	0.000	0.000	0.000
82	B	123	LEU	0	0.004	0.004	11.743	-0.072	-0.072	0.000	0.000	0.000	0.000
83	B	124	SER	0	0.027	0.027	8.937	-0.048	-0.048	0.000	0.000	0.000	0.000
84	B	125	PRO	0	0.039	0.002	10.944	0.004	0.004	0.000	0.000	0.000	0.000
85	B	126	ALA	0	0.019	0.013	11.266	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	127	GLU	-1	-0.840	-0.940	8.830	0.275	0.275	0.000	0.000	0.000	0.000
87	B	128	LYS	1	0.832	0.906	13.343	0.106	0.106	0.000	0.000	0.000	0.000
88	B	129	ALA	0	-0.065	-0.031	16.055	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	130	GLY	0	-0.014	-0.003	16.382	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	131	PHE	0	-0.037	-0.007	17.125	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	132	ASP	-1	-0.832	-0.915	18.822	-0.065	-0.065	0.000	0.000	0.000	0.000
92	B	133	TYR	0	-0.033	-0.038	21.595	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	134	GLU	-1	-0.874	-0.955	23.176	-0.101	-0.101	0.000	0.000	0.000	0.000
94	B	135	LEU	0	-0.061	-0.012	25.972	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	136	ALA	0	0.035	0.011	23.767	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	137	LYS	1	0.976	0.994	25.857	0.111	0.111	0.000	0.000	0.000	0.000
97	B	138	LYS	1	0.935	0.978	27.662	0.063	0.063	0.000	0.000	0.000	0.000
98	B	139	ASN	0	-0.020	-0.027	28.590	0.005	0.005	0.000	0.000	0.000	0.000
99	B	140	TYR	0	-0.025	-0.026	27.495	0.003	0.003	0.000	0.000	0.000	0.000
100	B	141	LEU	0	0.010	-0.006	29.750	0.002	0.002	0.000	0.000	0.000	0.000
101	B	142	ALA	0	-0.002	0.003	32.735	0.004	0.004	0.000	0.000	0.000	0.000
102	B	143	THR	0	-0.026	-0.015	31.957	0.005	0.005	0.000	0.000	0.000	0.000
103	B	144	ILE	0	0.008	0.008	31.774	0.002	0.002	0.000	0.000	0.000	0.000
104	B	145	ALA	0	-0.023	-0.010	34.949	0.003	0.003	0.000	0.000	0.000	0.000
105	B	146	ARG	1	0.926	0.964	36.874	0.072	0.072	0.000	0.000	0.000	0.000
106	B	147	PHE	0	0.047	0.013	32.942	0.003	0.003	0.000	0.000	0.000	0.000
107	B	148	ARG	1	0.951	0.984	37.242	0.097	0.097	0.000	0.000	0.000	0.000
108	B	149	GLN	0	-0.032	0.000	41.099	0.002	0.002	0.000	0.000	0.000	0.000
109	B	150	ALA	0	-0.021	-0.011	41.437	0.004	0.004	0.000	0.000	0.000	0.000
110	B	151	GLY	0	-0.022	-0.018	43.351	0.001	0.001	0.000	0.000	0.000	0.000
111	B	152	ILE	0	-0.012	0.009	38.671	0.000	0.000	0.000	0.000	0.000	0.000
112	B	153	TRP	0	0.007	0.019	40.816	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	154	THR	0	-0.028	-0.039	34.929	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	155	PRO	0	-0.016	0.010	33.653	0.003	0.003	0.000	0.000	0.000	0.000
115	B	156	ASP	-1	-0.839	-0.886	32.738	-0.124	-0.124	0.000	0.000	0.000	0.000
116	B	157	PHE	0	0.017	-0.011	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	158	SER	0	-0.024	-0.045	28.735	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	159	PRO	0	-0.045	-0.022	28.909	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	160	LEU	0	-0.020	-0.014	26.029	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	161	PHE	0	-0.064	-0.031	24.354	-0.017	-0.017	0.000	0.000	0.000	0.000
121	B	162	ASP	-1	-0.845	-0.946	21.796	-0.172	-0.172	0.000	0.000	0.000	0.000
122	B	163	GLU	-1	-0.712	-0.839	20.365	-0.334	-0.334	0.000	0.000	0.000	0.000
123	B	164	LYS	1	0.790	0.900	21.416	0.180	0.180	0.000	0.000	0.000	0.000
124	B	165	GLU	-1	-0.943	-0.964	21.390	-0.214	-0.214	0.000	0.000	0.000	0.000
125	B	166	GLU	-1	-0.939	-0.970	20.625	-0.335	-0.335	0.000	0.000	0.000	0.000
126	B	167	HIS	0	-0.035	-0.004	19.729	-0.073	-0.073	0.000	0.000	0.000	0.000
127	B	168	ALA	0	0.006	0.001	16.935	0.022	0.022	0.000	0.000	0.000	0.000
128	B	169	TYR	0	-0.005	-0.010	18.841	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	170	TYR	0	-0.055	-0.026	16.472	0.002	0.002	0.000	0.000	0.000	0.000
130	B	171	PHE	0	-0.035	-0.017	14.354	-0.036	-0.036	0.000	0.000	0.000	0.000
131	B	172	LYS	1	0.909	0.938	9.652	1.393	1.393	0.000	0.000	0.000	0.000
132	B	173	GLY	0	0.082	0.037	9.884	-0.090	-0.090	0.000	0.000	0.000	0.000
133	B	174	ASP	-1	-0.813	-0.904	10.706	-0.532	-0.532	0.000	0.000	0.000	0.000
134	B	175	HIS	0	0.053	0.022	14.336	-0.020	-0.020	0.000	0.000	0.000	0.000
135	B	176	HIS	1	0.745	0.860	17.537	0.458	0.458	0.000	0.000	0.000	0.000
136	B	177	TRP	0	0.026	0.022	18.500	-0.055	-0.055	0.000	0.000	0.000	0.000
137	B	178	THR	0	-0.017	-0.034	18.356	0.010	0.010	0.000	0.000	0.000	0.000
138	B	179	PRO	0	0.027	0.000	20.806	0.023	0.023	0.000	0.000	0.000	0.000
139	B	180	HIS	0	0.023	0.018	22.744	0.030	0.030	0.000	0.000	0.000	0.000
140	B	181	GLY	0	0.050	0.031	22.887	0.022	0.022	0.000	0.000	0.000	0.000
141	B	182	ALA	0	-0.002	0.017	23.861	0.026	0.026	0.000	0.000	0.000	0.000
142	B	183	ARG	1	0.969	1.000	26.502	0.210	0.210	0.000	0.000	0.000	0.000
143	B	184	ARG	1	0.818	0.895	22.240	0.302	0.302	0.000	0.000	0.000	0.000
144	B	185	SER	0	-0.015	-0.017	26.602	0.014	0.014	0.000	0.000	0.000	0.000
145	B	186	ALA	0	0.033	0.012	29.295	0.014	0.014	0.000	0.000	0.000	0.000
146	B	187	LYS	1	0.930	0.988	31.935	0.138	0.138	0.000	0.000	0.000	0.000
147	B	188	ILE	0	-0.005	-0.008	30.909	0.010	0.010	0.000	0.000	0.000	0.000
148	B	189	VAL	0	-0.021	-0.020	32.491	0.009	0.009	0.000	0.000	0.000	0.000
149	B	190	ALA	0	0.028	0.020	35.277	0.008	0.008	0.000	0.000	0.000	0.000
150	B	191	GLU	-1	-0.919	-0.966	37.426	-0.098	-0.098	0.000	0.000	0.000	0.000
151	B	192	THR	0	-0.035	-0.021	38.058	0.006	0.006	0.000	0.000	0.000	0.000
152	B	193	LEU	0	-0.028	-0.020	38.388	0.005	0.005	0.000	0.000	0.000	0.000
153	B	194	LYS	1	0.937	0.980	41.282	0.106	0.106	0.000	0.000	0.000	0.000
154	B	195	GLN	0	-0.047	-0.014	41.701	0.004	0.004	0.000	0.000	0.000	0.000
155	B	196	VAL	0	-0.060	-0.013	42.841	0.003	0.003	0.000	0.000	0.000	0.000
156	B	197	PRO	0	-0.012	-0.018	45.799	0.001	0.001	0.000	0.000	0.000	0.000
157	B	198	GLY	0	0.046	0.020	49.146	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	199	PHE	0	-0.002	-0.003	42.951	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	200	GLU	-1	-0.917	-0.957	47.899	-0.074	-0.074	0.000	0.000	0.000	0.000
160	B	201	GLU	-1	-0.931	-0.967	50.571	-0.062	-0.062	0.000	0.000	0.000	0.000
161	B	202	ILE	0	-0.078	-0.024	45.857	0.000	0.000	0.000	0.000	0.000	0.000
162	B	203	PRO	0	-0.038	-0.006	48.521	0.000	0.000	0.000	0.000	0.000	0.000
163	B	204	LYS	1	0.801	0.902	46.493	0.075	0.075	0.000	0.000	0.000	0.000
164	B	205	LYS	1	0.855	0.926	44.755	0.093	0.093	0.000	0.000	0.000	0.000
165	B	206	GLN	0	-0.001	0.003	43.915	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	207	PHE	0	0.017	0.009	39.112	0.000	0.000	0.000	0.000	0.000	0.000
167	B	208	GLU	-1	-0.891	-0.945	38.335	-0.111	-0.111	0.000	0.000	0.000	0.000
168	B	209	SER	0	-0.025	-0.018	32.875	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	210	LYS	1	0.942	0.988	33.634	0.144	0.144	0.000	0.000	0.000	0.000
170	B	211	ARG	1	0.881	0.938	25.780	0.227	0.227	0.000	0.000	0.000	0.000
171	B	212	VAL	0	-0.016	-0.005	29.642	0.008	0.008	0.000	0.000	0.000	0.000
172	B	213	GLY	0	-0.005	-0.009	27.741	0.007	0.007	0.000	0.000	0.000	0.000
173	B	214	LEU	0	-0.027	-0.006	22.089	-0.010	-0.010	0.000	0.000	0.000	0.000
174	B	215	LEU	0	-0.037	-0.020	20.712	0.012	0.012	0.000	0.000	0.000	0.000
175	B	216	SER	0	0.003	0.002	18.401	-0.028	-0.028	0.000	0.000	0.000	0.000
176	B	217	LYS	1	0.858	0.933	15.366	0.542	0.542	0.000	0.000	0.000	0.000
177	B	218	LEU	0	0.047	0.047	10.313	-0.061	-0.061	0.000	0.000	0.000	0.000
178	B	219	GLY	0	-0.023	-0.019	11.982	0.125	0.125	0.000	0.000	0.000	0.000
179	B	220	THR	0	-0.005	-0.026	12.086	-0.085	-0.085	0.000	0.000	0.000	0.000
180	B	221	PHE	0	-0.011	-0.010	10.443	0.056	0.056	0.000	0.000	0.000	0.000
181	B	222	HIS	0	-0.007	-0.009	6.564	0.301	0.301	0.000	0.000	0.000	0.000
182	B	223	LYS	1	0.933	0.973	8.683	0.586	0.586	0.000	0.000	0.000	0.000
183	B	224	ALA	0	-0.029	-0.001	11.444	0.120	0.120	0.000	0.000	0.000	0.000
184	B	225	ALA	0	0.036	0.006	6.556	0.152	0.152	0.000	0.000	0.000	0.000
185	B	226	ALA	0	-0.009	0.006	8.039	0.182	0.182	0.000	0.000	0.000	0.000
186	B	227	GLN	0	-0.061	-0.032	8.905	0.250	0.250	0.000	0.000	0.000	0.000
187	B	228	LEU	0	-0.065	-0.034	10.497	0.132	0.132	0.000	0.000	0.000	0.000
188	B	230	GLY	0	0.036	0.038	8.058	0.412	0.412	0.000	0.000	0.000	0.000
189	B	231	ASN	0	-0.052	-0.033	3.295	0.645	1.983	0.261	-0.631	-0.968	0.002
190	B	232	SER	0	0.002	-0.011	4.048	0.191	0.282	-0.001	-0.005	-0.084	0.000
191	B	233	TYR	0	-0.009	-0.007	2.684	-1.488	0.049	0.306	-0.595	-1.247	-0.003
192	B	234	ALA	0	0.026	0.021	6.481	0.712	0.712	0.000	0.000	0.000	0.000
193	B	235	THR	0	-0.029	-0.026	9.582	-0.075	-0.075	0.000	0.000	0.000	0.000
194	B	236	GLN	0	0.052	0.024	12.198	-0.013	-0.013	0.000	0.000	0.000	0.000
195	B	237	TYR	0	0.013	0.001	14.414	0.068	0.068	0.000	0.000	0.000	0.000
196	B	238	VAL	0	-0.015	0.004	17.786	-0.005	-0.005	0.000	0.000	0.000	0.000
197	B	239	ASP	-1	-0.827	-0.916	20.215	-0.277	-0.277	0.000	0.000	0.000	0.000
198	B	240	ARG	1	0.865	0.926	23.998	0.218	0.218	0.000	0.000	0.000	0.000
199	B	241	PHE	0	-0.019	-0.025	25.941	0.013	0.013	0.000	0.000	0.000	0.000
200	B	242	GLU	-1	-0.860	-0.928	29.366	-0.178	-0.178	0.000	0.000	0.000	0.000
201	B	243	THR	0	0.010	-0.008	32.693	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	244	GLU	-1	-0.917	-0.952	35.791	-0.126	-0.126	0.000	0.000	0.000	0.000
203	B	245	PRO	0	0.002	0.009	39.421	0.000	0.000	0.000	0.000	0.000	0.000
204	B	246	VAL	0	-0.037	-0.009	42.058	0.001	0.001	0.000	0.000	0.000	0.000
205	B	247	GLY	0	-0.011	-0.009	44.719	0.002	0.002	0.000	0.000	0.000	0.000
206	B	248	ALA	0	-0.018	-0.008	48.249	0.001	0.001	0.000	0.000	0.000	0.000
207	B	249	SER	0	0.041	0.026	50.732	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	250	ASP	-1	-0.946	-0.981	52.087	-0.063	-0.063	0.000	0.000	0.000	0.000
209	B	251	SER	0	-0.043	-0.024	51.987	0.003	0.003	0.000	0.000	0.000	0.000
210	B	252	GLY	0	0.043	0.017	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	253	ASP	-1	-0.846	-0.930	51.473	-0.066	-0.066	0.000	0.000	0.000	0.000
212	B	254	LEU	0	-0.053	-0.014	49.392	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	255	PHE	0	-0.037	-0.042	51.794	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	256	GLY	0	0.031	0.043	53.298	0.003	0.003	0.000	0.000	0.000	0.000
215	B	257	ASP	-1	-0.865	-0.957	51.609	-0.069	-0.069	0.000	0.000	0.000	0.000
216	B	258	GLY	0	-0.063	-0.032	53.644	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	259	GLY	0	-0.018	-0.001	52.018	0.000	0.000	0.000	0.000	0.000	0.000
218	B	260	ASN	0	-0.051	-0.023	49.906	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	261	PRO	0	0.030	0.006	44.492	0.000	0.000	0.000	0.000	0.000	0.000
220	B	262	GLN	0	0.044	0.030	45.770	0.002	0.002	0.000	0.000	0.000	0.000
221	B	263	ILE	0	0.019	0.014	40.249	0.001	0.001	0.000	0.000	0.000	0.000
222	B	264	ALA	0	-0.004	0.020	40.434	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	265	LEU	0	-0.017	-0.006	32.766	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	266	VAL	0	-0.012	0.000	35.477	0.000	0.000	0.000	0.000	0.000	0.000
225	B	267	GLY	0	0.070	0.020	31.596	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	268	THR	0	-0.046	-0.041	26.900	-0.009	-0.009	0.000	0.000	0.000	0.000
227	B	269	SER	0	0.011	0.010	24.076	-0.015	-0.015	0.000	0.000	0.000	0.000
228	B	270	ASN	0	-0.020	-0.017	23.138	-0.035	-0.035	0.000	0.000	0.000	0.000
229	B	271	SER	0	0.041	0.001	25.632	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	272	GLY	0	-0.007	0.003	27.672	0.014	0.014	0.000	0.000	0.000	0.000
231	B	273	PRO	0	0.047	0.000	28.358	-0.011	-0.011	0.000	0.000	0.000	0.000
232	B	274	ALA	0	-0.037	-0.010	24.320	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	275	TYR	0	-0.025	-0.031	21.001	-0.041	-0.041	0.000	0.000	0.000	0.000
234	B	276	ASN	0	0.011	0.005	25.787	0.005	0.005	0.000	0.000	0.000	0.000
235	B	277	PHE	0	0.010	0.011	28.474	0.008	0.008	0.000	0.000	0.000	0.000
236	B	278	ALA	0	0.030	0.001	30.110	0.007	0.007	0.000	0.000	0.000	0.000
237	B	279	GLY	0	0.099	0.070	32.895	0.008	0.008	0.000	0.000	0.000	0.000
238	B	280	PHE	0	-0.003	-0.019	27.887	0.002	0.002	0.000	0.000	0.000	0.000
239	B	281	LEU	0	-0.050	-0.021	33.313	0.007	0.007	0.000	0.000	0.000	0.000
240	B	282	GLU	-1	-0.837	-0.909	35.532	-0.122	-0.122	0.000	0.000	0.000	0.000
241	B	283	GLU	-1	-0.912	-0.936	34.645	-0.147	-0.147	0.000	0.000	0.000	0.000
242	B	284	PHE	0	-0.087	-0.066	32.362	0.004	0.004	0.000	0.000	0.000	0.000
243	B	285	SER	0	-0.083	-0.051	37.917	0.007	0.007	0.000	0.000	0.000	0.000
244	B	286	GLY	0	0.046	0.030	40.593	0.006	0.006	0.000	0.000	0.000	0.000
245	B	287	ALA	0	0.019	0.013	41.865	0.005	0.005	0.000	0.000	0.000	0.000
246	B	288	ASP	-1	-0.784	-0.915	41.199	-0.104	-0.104	0.000	0.000	0.000	0.000
247	B	289	ILE	0	-0.093	-0.043	36.721	0.001	0.001	0.000	0.000	0.000	0.000
248	B	290	LEU	0	-0.004	-0.005	38.883	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	291	ASN	0	-0.018	-0.018	32.326	0.000	0.000	0.000	0.000	0.000	0.000
250	B	292	ASN	0	0.023	0.014	36.547	0.002	0.002	0.000	0.000	0.000	0.000
251	B	293	ALA	0	-0.034	0.007	31.097	0.001	0.001	0.000	0.000	0.000	0.000
252	B	294	VAL	0	0.018	0.017	31.367	0.001	0.001	0.000	0.000	0.000	0.000
253	B	295	SER	0	-0.029	-0.037	26.746	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	296	GLY	0	-0.041	-0.022	26.441	0.006	0.006	0.000	0.000	0.000	0.000
255	B	297	GLY	0	-0.029	-0.023	27.398	0.008	0.008	0.000	0.000	0.000	0.000
256	B	298	GLY	0	-0.014	-0.004	28.225	0.008	0.008	0.000	0.000	0.000	0.000
257	B	299	PHE	0	-0.005	-0.012	29.170	0.000	0.000	0.000	0.000	0.000	0.000
258	B	300	ASP	-1	-0.831	-0.917	31.673	-0.117	-0.117	0.000	0.000	0.000	0.000
259	B	301	SER	0	-0.007	-0.001	33.130	0.005	0.005	0.000	0.000	0.000	0.000
260	B	302	SER	0	-0.032	-0.021	33.539	0.006	0.006	0.000	0.000	0.000	0.000
261	B	303	LEU	0	0.096	0.038	35.410	0.005	0.005	0.000	0.000	0.000	0.000
262	B	304	LEU	0	-0.017	-0.001	37.952	0.006	0.006	0.000	0.000	0.000	0.000
263	B	305	ALA	0	-0.001	0.001	38.284	0.005	0.005	0.000	0.000	0.000	0.000
264	B	306	TYR	0	0.053	0.019	39.492	0.004	0.004	0.000	0.000	0.000	0.000
265	B	307	MET	0	-0.012	0.008	41.220	0.004	0.004	0.000	0.000	0.000	0.000
266	B	308	THR	0	-0.043	-0.020	43.077	0.006	0.006	0.000	0.000	0.000	0.000
267	B	309	SER	0	-0.087	-0.043	43.713	0.004	0.004	0.000	0.000	0.000	0.000
268	B	310	GLU	-1	-0.813	-0.922	45.691	-0.062	-0.062	0.000	0.000	0.000	0.000
269	B	311	GLU	-1	-0.814	-0.881	46.509	-0.071	-0.071	0.000	0.000	0.000	0.000
270	B	312	PHE	0	-0.019	0.006	45.042	0.001	0.001	0.000	0.000	0.000	0.000
271	B	313	HIS	0	-0.022	-0.030	47.134	0.004	0.004	0.000	0.000	0.000	0.000
272	B	314	LYS	1	0.776	0.892	50.555	0.070	0.070	0.000	0.000	0.000	0.000
273	B	315	ASN	0	-0.079	-0.069	49.734	0.005	0.005	0.000	0.000	0.000	0.000
274	B	316	PRO	0	0.000	0.019	48.060	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	317	PRO	0	-0.039	-0.005	43.968	0.001	0.001	0.000	0.000	0.000	0.000
276	B	318	LYS	1	0.960	0.972	46.605	0.071	0.071	0.000	0.000	0.000	0.000
277	B	319	ILE	0	-0.011	-0.001	41.522	0.000	0.000	0.000	0.000	0.000	0.000
278	B	320	LEU	0	0.004	0.010	39.875	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	321	ILE	0	0.011	-0.004	35.059	0.000	0.000	0.000	0.000	0.000	0.000
280	B	322	TRP	0	0.001	-0.008	33.990	0.000	0.000	0.000	0.000	0.000	0.000
281	B	323	GLU	-1	-0.760	-0.824	27.937	-0.207	-0.207	0.000	0.000	0.000	0.000
282	B	324	PHE	0	-0.019	-0.011	28.656	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	325	ALA	0	0.020	0.004	24.306	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	326	THR	0	0.006	-0.016	24.162	0.008	0.008	0.000	0.000	0.000	0.000
285	B	327	HIS	0	-0.004	-0.010	23.465	0.007	0.007	0.000	0.000	0.000	0.000
286	B	328	TYR	0	-0.038	-0.008	25.618	0.002	0.002	0.000	0.000	0.000	0.000
287	B	329	ASP	-1	-0.834	-0.917	28.897	-0.085	-0.085	0.000	0.000	0.000	0.000
288	B	330	MET	0	-0.038	-0.019	31.840	0.000	0.000	0.000	0.000	0.000	0.000
289	B	331	ALA	0	-0.022	-0.006	34.475	0.004	0.004	0.000	0.000	0.000	0.000
290	B	332	GLN	0	0.013	0.034	35.375	0.001	0.001	0.000	0.000	0.000	0.000
291	B	333	LYS	1	0.873	0.915	37.343	0.058	0.058	0.000	0.000	0.000	0.000
292	B	334	SER	0	-0.021	-0.025	39.100	0.000	0.000	0.000	0.000	0.000	0.000
293	B	335	PHE	0	0.020	0.040	37.553	0.000	0.000	0.000	0.000	0.000	0.000
294	B	336	TYR	0	0.050	0.002	37.881	0.000	0.000	0.000	0.000	0.000	0.000
295	B	337	ARG	1	0.721	0.826	42.597	0.056	0.056	0.000	0.000	0.000	0.000
296	B	338	GLN	0	-0.011	-0.012	39.924	0.002	0.002	0.000	0.000	0.000	0.000
297	B	339	ALA	0	0.037	0.005	41.489	0.001	0.001	0.000	0.000	0.000	0.000
298	B	340	MET	0	-0.017	-0.006	43.576	0.000	0.000	0.000	0.000	0.000	0.000
299	B	341	PRO	0	-0.041	-0.011	46.728	0.001	0.001	0.000	0.000	0.000	0.000
300	B	342	LEU	0	-0.015	-0.012	43.517	0.001	0.001	0.000	0.000	0.000	0.000
301	B	343	VAL	0	0.023	0.022	46.317	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	344	ASP	-1	-0.923	-0.970	48.249	-0.056	-0.056	0.000	0.000	0.000	0.000
303	B	345	ASN	0	-0.026	0.005	50.040	0.001	0.001	0.000	0.000	0.000	0.000
304	B	346	GLY	0	0.048	0.018	50.799	0.002	0.002	0.000	0.000	0.000	0.000
305	B	347	CYS	0	-0.078	-0.047	51.753	0.004	0.004	0.000	0.000	0.000	0.000
306	B	348	SER	0	0.027	0.035	53.305	0.003	0.003	0.000	0.000	0.000	0.000
307	B	349	GLY	0	0.002	0.002	55.278	0.000	0.000	0.000	0.000	0.000	0.000
308	B	350	ARG	1	0.804	0.879	55.377	0.050	0.050	0.000	0.000	0.000	0.000
309	B	351	LYS	1	0.917	0.963	59.617	0.035	0.035	0.000	0.000	0.000	0.000
310	B	352	THR	0	-0.022	-0.003	58.378	0.000	0.000	0.000	0.000	0.000	0.000
311	B	353	VAL	0	-0.017	-0.014	60.692	0.001	0.001	0.000	0.000	0.000	0.000
312	B	354	LEU	0	0.000	-0.004	60.051	0.001	0.001	0.000	0.000	0.000	0.000
313	B	355	SER	0	-0.013	-0.019	58.811	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	356	ARG	1	0.854	0.940	58.183	0.034	0.034	0.000	0.000	0.000	0.000
315	B	357	LYS	1	0.959	0.998	53.417	0.045	0.045	0.000	0.000	0.000	0.000
316	B	358	VAL	0	-0.037	-0.014	55.845	0.002	0.002	0.000	0.000	0.000	0.000
317	B	359	LYS	1	0.853	0.941	51.879	0.039	0.039	0.000	0.000	0.000	0.000
318	B	360	LEU	0	-0.022	-0.012	48.828	0.002	0.002	0.000	0.000	0.000	0.000
319	B	361	ARG	1	0.903	0.917	52.574	0.034	0.034	0.000	0.000	0.000	0.000
320	B	362	GLN	0	0.054	0.013	47.541	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	363	GLY	0	0.045	0.042	49.116	0.002	0.002	0.000	0.000	0.000	0.000
322	B	364	ARG	1	0.980	0.990	50.193	0.027	0.027	0.000	0.000	0.000	0.000
323	B	365	ASN	0	-0.005	0.026	51.336	0.003	0.003	0.000	0.000	0.000	0.000
324	B	366	GLU	-1	-0.820	-0.899	53.927	-0.033	-0.033	0.000	0.000	0.000	0.000
325	B	367	VAL	0	-0.050	-0.018	53.033	0.000	0.000	0.000	0.000	0.000	0.000
326	B	368	LEU	0	-0.019	-0.017	55.923	0.000	0.000	0.000	0.000	0.000	0.000
327	B	369	LEU	0	0.061	0.022	58.504	0.000	0.000	0.000	0.000	0.000	0.000
328	B	370	ASN	0	-0.025	-0.005	61.377	0.001	0.001	0.000	0.000	0.000	0.000
329	B	371	SER	0	-0.015	-0.025	63.426	0.001	0.001	0.000	0.000	0.000	0.000
330	B	372	ALA	0	-0.018	0.000	66.448	0.001	0.001	0.000	0.000	0.000	0.000
331	B	373	ALA	0	-0.031	-0.018	66.459	0.000	0.000	0.000	0.000	0.000	0.000
332	B	374	LEU	0	0.001	-0.007	65.602	0.000	0.000	0.000	0.000	0.000	0.000
333	B	375	PRO	0	0.020	0.010	65.201	0.000	0.000	0.000	0.000	0.000	0.000
334	B	376	ILE	0	-0.008	0.013	59.339	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	377	ARG	1	0.935	0.971	57.715	0.035	0.035	0.000	0.000	0.000	0.000
336	B	378	SER	0	0.050	0.010	54.112	-0.002	-0.002	0.000	0.000	0.000	0.000
337	B	379	GLY	0	-0.017	-0.019	54.270	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	380	SER	0	-0.107	-0.064	55.280	0.000	0.000	0.000	0.000	0.000	0.000
339	B	381	TYR	0	-0.014	0.001	55.605	0.001	0.001	0.000	0.000	0.000	0.000
340	B	382	VAL	0	0.009	0.007	51.420	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	383	ALA	0	0.002	0.010	50.787	0.002	0.002	0.000	0.000	0.000	0.000
342	B	384	ASP	-1	-0.780	-0.884	50.567	-0.060	-0.060	0.000	0.000	0.000	0.000
343	B	385	VAL	0	0.010	-0.009	48.701	0.003	0.003	0.000	0.000	0.000	0.000
344	B	386	THR	0	0.011	0.006	48.496	-0.004	-0.004	0.000	0.000	0.000	0.000
345	B	387	TYR	0	-0.039	-0.044	44.195	0.005	0.005	0.000	0.000	0.000	0.000
346	B	388	SER	0	0.003	0.003	48.459	0.000	0.000	0.000	0.000	0.000	0.000
347	B	389	ASP	-1	-0.830	-0.905	44.558	-0.068	-0.068	0.000	0.000	0.000	0.000
348	B	390	PRO	0	0.027	0.007	43.398	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	391	SER	0	-0.080	-0.039	40.080	-0.005	-0.005	0.000	0.000	0.000	0.000
350	B	392	VAL	0	-0.013	-0.001	40.072	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	393	HIS	1	0.803	0.905	36.668	0.098	0.098	0.000	0.000	0.000	0.000
352	B	394	GLU	-1	-0.754	-0.878	38.199	-0.071	-0.071	0.000	0.000	0.000	0.000
353	B	395	LEU	0	0.004	0.026	40.394	0.004	0.004	0.000	0.000	0.000	0.000
354	B	396	LYS	1	0.806	0.903	41.145	0.057	0.057	0.000	0.000	0.000	0.000
355	B	397	ASN	0	0.022	0.006	44.945	0.004	0.004	0.000	0.000	0.000	0.000
356	B	398	THR	0	-0.011	-0.014	47.860	0.000	0.000	0.000	0.000	0.000	0.000
357	B	399	ILE	0	-0.002	0.002	49.765	0.001	0.001	0.000	0.000	0.000	0.000
358	B	400	TRP	0	-0.013	0.004	53.061	0.001	0.001	0.000	0.000	0.000	0.000
359	B	401	TYR	0	0.008	-0.007	53.497	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	402	MET	0	-0.039	-0.027	58.643	0.001	0.001	0.000	0.000	0.000	0.000
361	B	403	ASN	0	0.000	0.002	58.785	0.001	0.001	0.000	0.000	0.000	0.000
362	B	404	GLY	0	0.013	0.012	59.583	0.001	0.001	0.000	0.000	0.000	0.000
363	B	405	ARG	1	0.923	0.972	53.934	0.026	0.026	0.000	0.000	0.000	0.000
364	B	406	ARG	1	0.951	0.979	50.066	0.032	0.032	0.000	0.000	0.000	0.000
365	B	407	GLU	-1	-0.788	-0.874	47.092	-0.048	-0.048	0.000	0.000	0.000	0.000
366	B	408	GLN	0	-0.038	-0.028	46.097	0.002	0.002	0.000	0.000	0.000	0.000
367	B	409	LEU	0	0.014	0.029	43.099	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	410	LYS	1	0.828	0.912	37.727	0.070	0.070	0.000	0.000	0.000	0.000
369	B	411	ILE	0	-0.023	-0.012	40.092	-0.003	-0.003	0.000	0.000	0.000	0.000
370	B	412	GLU	-1	-0.840	-0.924	35.578	-0.079	-0.079	0.000	0.000	0.000	0.000
371	B	413	GLN	0	0.053	0.041	36.722	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	414	SER	0	0.006	0.002	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	415	LYS	1	0.971	0.947	31.916	0.108	0.108	0.000	0.000	0.000	0.000
374	B	416	ALA	0	-0.030	-0.013	31.533	0.003	0.003	0.000	0.000	0.000	0.000
375	B	417	VAL	0	-0.026	0.005	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	418	ASP	-1	-0.862	-0.939	36.808	-0.084	-0.084	0.000	0.000	0.000	0.000
377	B	419	THR	0	-0.026	-0.026	40.452	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	420	GLY	0	0.047	0.023	43.137	0.004	0.004	0.000	0.000	0.000	0.000
379	B	421	GLY	0	-0.016	-0.009	43.965	0.004	0.004	0.000	0.000	0.000	0.000
380	B	422	ARG	1	0.787	0.884	45.122	0.066	0.066	0.000	0.000	0.000	0.000
381	B	423	TYR	0	-0.030	-0.011	41.116	-0.006	-0.006	0.000	0.000	0.000	0.000
382	B	424	VAL	0	0.030	0.008	45.587	0.004	0.004	0.000	0.000	0.000	0.000
383	B	425	PHE	0	-0.025	-0.015	46.028	-0.003	-0.003	0.000	0.000	0.000	0.000
384	B	426	GLN	0	0.034	0.031	47.756	0.002	0.002	0.000	0.000	0.000	0.000
385	B	427	LEU	0	-0.002	0.000	49.296	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	428	ARG	1	0.883	0.951	47.880	0.041	0.041	0.000	0.000	0.000	0.000
387	B	429	ASN	0	-0.014	-0.018	49.911	0.002	0.002	0.000	0.000	0.000	0.000
388	B	430	ASP	-1	-0.837	-0.905	47.450	-0.046	-0.046	0.000	0.000	0.000	0.000
389	B	431	SER	0	-0.033	-0.032	50.277	0.001	0.001	0.000	0.000	0.000	0.000
390	B	432	ASP	-1	-0.865	-0.918	52.302	-0.032	-0.032	0.000	0.000	0.000	0.000
391	B	433	TRP	0	-0.010	-0.026	51.326	0.001	0.001	0.000	0.000	0.000	0.000
392	B	434	ALA	0	0.017	0.012	54.299	0.000	0.000	0.000	0.000	0.000	0.000
393	B	435	ASP	-1	-0.877	-0.934	55.588	-0.032	-0.032	0.000	0.000	0.000	0.000
394	B	436	GLN	0	-0.068	-0.020	56.724	0.002	0.002	0.000	0.000	0.000	0.000
395	B	437	GLN	0	0.033	0.013	59.185	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	438	PHE	0	0.012	0.004	55.447	0.001	0.001	0.000	0.000	0.000	0.000
397	B	439	LEU	0	0.013	0.008	58.851	0.001	0.001	0.000	0.000	0.000	0.000
398	B	440	SER	0	-0.020	-0.022	57.471	0.000	0.000	0.000	0.000	0.000	0.000
399	B	441	LEU	0	0.038	0.030	50.990	-0.001	-0.001	0.000	0.000	0.000	0.000
400	B	442	GLU	-1	-0.913	-0.963	52.827	-0.032	-0.032	0.000	0.000	0.000	0.000
401	B	443	ILE	0	0.001	-0.017	48.110	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	444	GLU	-1	-0.969	-0.984	45.815	-0.037	-0.037	0.000	0.000	0.000	0.000
403	B	445	ALA	0	-0.049	-0.022	46.648	-0.003	-0.003	0.000	0.000	0.000	0.000
404	B	446	PRO	0	0.018	-0.009	42.706	0.000	0.000	0.000	0.000	0.000	0.000
405	B	447	GLU	-1	-0.885	-0.931	39.448	-0.055	-0.055	0.000	0.000	0.000	0.000
406	B	448	ASP	-1	-0.929	-0.945	38.491	-0.060	-0.060	0.000	0.000	0.000	0.000
407	B	449	MET	0	-0.116	-0.047	41.807	-0.002	-0.002	0.000	0.000	0.000	0.000
408	B	450	PRO	0	0.042	0.032	43.723	0.003	0.003	0.000	0.000	0.000	0.000
409	B	451	GLN	0	0.028	0.012	46.168	0.003	0.003	0.000	0.000	0.000	0.000
410	B	452	GLY	0	-0.016	-0.031	49.687	-0.001	-0.001	0.000	0.000	0.000	0.000
411	B	453	LEU	0	-0.036	-0.005	46.313	0.001	0.001	0.000	0.000	0.000	0.000
412	B	454	GLU	-1	-0.869	-0.952	50.362	-0.039	-0.039	0.000	0.000	0.000	0.000
413	B	455	VAL	0	0.010	-0.004	49.990	-0.003	-0.003	0.000	0.000	0.000	0.000
414	B	456	GLN	0	-0.033	-0.011	52.123	0.004	0.004	0.000	0.000	0.000	0.000
415	B	457	ALA	0	0.016	0.025	52.851	-0.002	-0.002	0.000	0.000	0.000	0.000
416	B	458	SER	0	-0.018	-0.032	54.313	0.002	0.002	0.000	0.000	0.000	0.000
417	B	459	ILE	0	0.033	0.033	54.617	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	461	GLN	0	0.065	0.039	57.209	0.000	0.000	0.000	0.000	0.000	0.000
419	B	462	ALA	0	0.004	0.006	55.080	-0.002	-0.002	0.000	0.000	0.000	0.000
420	B	463	ALA	0	0.029	0.020	55.636	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:42:ASN)