FMO DATABASE

FMODB ID: VQ791

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	420
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7482416.990271
FMO2-HF: Nuclear repulsion	7316984.828709
FMO2-HF: Total energy	-165432.161562
FMO2-MP2: Total energy	-165920.234518

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.
-16.916	-11.775	11.734	-6.509	-10.364	-0.01

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 : 0.018 / q_NPA : -0.008

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	-0.054	-0.014	3.797	-0.886	0.501	-0.009	-0.682	-0.696	0.002
4	B	45	PRO	0	0.060	0.005	6.420	0.071	0.071	0.000	0.000	0.000	0.000
5	B	46	ALA	0	0.014	0.008	8.221	0.044	0.044	0.000	0.000	0.000	0.000
6	B	47	ALA	0	0.012	0.013	7.718	0.008	0.008	0.000	0.000	0.000	0.000
7	B	48	ALA	0	0.018	0.016	8.709	0.026	0.026	0.000	0.000	0.000	0.000
8	B	49	TYR	0	0.007	0.003	10.315	0.022	0.022	0.000	0.000	0.000	0.000
9	B	50	ASP	-1	-0.787	-0.890	14.057	-0.184	-0.184	0.000	0.000	0.000	0.000
10	B	51	SER	0	0.010	0.004	16.692	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	52	ARG	1	0.871	0.951	13.663	0.299	0.299	0.000	0.000	0.000	0.000
12	B	53	TYR	0	-0.054	-0.051	11.117	-0.089	-0.089	0.000	0.000	0.000	0.000
13	B	54	ASN	0	0.006	0.017	17.444	-0.017	-0.017	0.000	0.000	0.000	0.000
14	B	55	THR	0	0.003	-0.010	19.314	0.007	0.007	0.000	0.000	0.000	0.000
15	B	56	LYS	1	0.990	0.978	20.810	0.146	0.146	0.000	0.000	0.000	0.000
16	B	57	TYR	0	-0.009	0.010	13.600	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	58	LEU	0	0.015	0.007	14.330	-0.039	-0.039	0.000	0.000	0.000	0.000
18	B	59	GLY	0	0.076	0.041	16.843	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	60	PHE	0	-0.015	0.010	17.396	0.019	0.019	0.000	0.000	0.000	0.000
20	B	61	PHE	0	0.002	-0.024	13.012	-0.053	-0.053	0.000	0.000	0.000	0.000
21	B	62	THR	0	-0.003	0.025	13.738	-0.036	-0.036	0.000	0.000	0.000	0.000
22	B	63	HIS	1	0.875	0.935	11.066	0.134	0.134	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.005	-0.008	8.226	0.031	0.031	0.000	0.000	0.000	0.000
24	B	65	VAL	0	-0.019	0.000	7.793	0.146	0.146	0.000	0.000	0.000	0.000
25	B	66	GLN	0	-0.005	-0.013	2.576	-9.806	-7.109	2.665	-2.212	-3.150	-0.006
26	B	67	ALA	0	0.000	0.026	5.590	0.472	0.472	0.000	0.000	0.000	0.000
27	B	68	GLN	0	-0.051	-0.032	6.198	-0.052	-0.052	0.000	0.000	0.000	0.000
28	B	69	ASP	-1	-0.776	-0.870	7.536	-1.302	-1.302	0.000	0.000	0.000	0.000
29	B	70	ASP	-1	-0.821	-0.916	5.017	-3.007	-3.007	0.000	0.000	0.000	0.000
30	B	71	TRP	0	-0.053	-0.016	6.086	-0.173	-0.173	0.000	0.000	0.000	0.000
31	B	72	LEU	0	-0.016	0.004	4.572	0.093	0.183	-0.001	-0.009	-0.080	0.000
32	B	73	PHE	0	-0.007	-0.007	8.057	0.117	0.117	0.000	0.000	0.000	0.000
33	B	74	ARG	1	0.844	0.929	10.832	0.485	0.485	0.000	0.000	0.000	0.000
34	B	75	THR	0	0.035	0.016	13.348	0.024	0.024	0.000	0.000	0.000	0.000
35	B	76	THR	0	-0.025	-0.026	15.545	0.012	0.012	0.000	0.000	0.000	0.000
36	B	77	TYR	0	-0.030	-0.022	17.403	0.014	0.014	0.000	0.000	0.000	0.000
37	B	78	ASP	-1	-0.770	-0.886	14.266	-0.507	-0.507	0.000	0.000	0.000	0.000
38	B	79	LEU	0	-0.016	-0.012	13.271	0.018	0.018	0.000	0.000	0.000	0.000
39	B	80	ARG	1	0.782	0.903	17.725	0.204	0.204	0.000	0.000	0.000	0.000
40	B	81	THR	0	0.028	-0.006	21.106	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	82	ASP	-1	-0.837	-0.889	24.394	-0.131	-0.131	0.000	0.000	0.000	0.000
42	B	83	PHE	0	0.003	-0.021	23.667	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	84	GLY	0	0.027	0.016	28.581	0.010	0.010	0.000	0.000	0.000	0.000
44	B	85	THR	0	0.010	0.004	31.285	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	86	SER	0	0.025	0.008	33.899	0.007	0.007	0.000	0.000	0.000	0.000
46	B	87	ALA	0	0.016	-0.016	36.984	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	88	GLU	-1	-0.787	-0.855	40.278	-0.066	-0.066	0.000	0.000	0.000	0.000
48	B	89	GLY	0	0.072	0.030	37.683	0.000	0.000	0.000	0.000	0.000	0.000
49	B	90	TRP	0	-0.027	-0.014	34.359	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	91	ARG	1	0.862	0.921	39.948	0.065	0.065	0.000	0.000	0.000	0.000
51	B	92	GLU	-1	-0.822	-0.908	40.608	-0.083	-0.083	0.000	0.000	0.000	0.000
52	B	93	LEU	0	-0.007	0.003	36.092	0.000	0.000	0.000	0.000	0.000	0.000
53	B	94	ARG	1	0.822	0.891	40.594	0.068	0.068	0.000	0.000	0.000	0.000
54	B	95	ALA	0	-0.016	-0.008	43.840	0.002	0.002	0.000	0.000	0.000	0.000
55	B	96	LEU	0	0.047	0.004	40.146	0.001	0.001	0.000	0.000	0.000	0.000
56	B	97	ARG	1	0.802	0.894	42.697	0.073	0.073	0.000	0.000	0.000	0.000
57	B	98	ASP	-1	-0.801	-0.889	44.277	-0.065	-0.065	0.000	0.000	0.000	0.000
58	B	99	GLU	-1	-0.845	-0.894	47.010	-0.062	-0.062	0.000	0.000	0.000	0.000
59	B	100	LEU	0	-0.016	-0.017	42.334	0.001	0.001	0.000	0.000	0.000	0.000
60	B	101	LYS	1	0.861	0.926	46.888	0.067	0.067	0.000	0.000	0.000	0.000
61	B	102	ARG	1	0.689	0.807	48.984	0.064	0.064	0.000	0.000	0.000	0.000
62	B	103	LYS	1	0.787	0.900	49.009	0.072	0.072	0.000	0.000	0.000	0.000
63	B	104	GLY	0	-0.013	0.001	50.979	0.000	0.000	0.000	0.000	0.000	0.000
64	B	105	ILE	0	-0.030	-0.005	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	106	GLU	-1	-0.782	-0.860	44.605	-0.072	-0.072	0.000	0.000	0.000	0.000
66	B	107	LEU	0	-0.025	-0.005	38.880	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	108	VAL	0	0.021	-0.003	36.751	0.002	0.002	0.000	0.000	0.000	0.000
68	B	109	VAL	0	-0.028	-0.006	33.289	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	110	VAL	0	-0.031	-0.024	29.216	0.001	0.001	0.000	0.000	0.000	0.000
70	B	111	TYR	0	0.066	0.032	28.633	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	112	GLN	0	0.010	0.017	22.779	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	113	PRO	0	0.021	0.024	24.141	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	114	THR	0	0.012	0.007	19.706	-0.022	-0.022	0.000	0.000	0.000	0.000
74	B	115	ARG	1	0.806	0.877	11.819	0.758	0.758	0.000	0.000	0.000	0.000
75	B	116	GLY	0	0.006	0.016	16.816	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	117	LEU	0	-0.034	-0.012	17.658	0.021	0.021	0.000	0.000	0.000	0.000
77	B	118	VAL	0	0.032	0.028	20.202	0.016	0.016	0.000	0.000	0.000	0.000
78	B	119	ASN	0	-0.041	-0.050	16.088	-0.018	-0.018	0.000	0.000	0.000	0.000
79	B	120	ARG	1	0.922	0.962	15.901	0.076	0.076	0.000	0.000	0.000	0.000
80	B	121	GLU	-1	-0.751	-0.858	16.284	-0.096	-0.096	0.000	0.000	0.000	0.000
81	B	122	LYS	1	0.908	0.977	12.559	0.363	0.363	0.000	0.000	0.000	0.000
82	B	123	LEU	0	-0.003	0.002	11.400	-0.047	-0.047	0.000	0.000	0.000	0.000
83	B	124	SER	0	-0.007	-0.031	8.514	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	125	PRO	0	0.022	-0.016	10.627	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	126	ALA	0	0.015	0.017	10.953	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	127	GLU	-1	-0.777	-0.869	9.468	0.158	0.158	0.000	0.000	0.000	0.000
87	B	128	LYS	1	0.791	0.872	13.085	0.051	0.051	0.000	0.000	0.000	0.000
88	B	129	ALA	0	-0.023	-0.004	15.797	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	130	GLY	0	-0.008	0.010	16.305	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	131	PHE	0	-0.033	-0.021	16.946	-0.018	-0.018	0.000	0.000	0.000	0.000
91	B	132	ASP	-1	-0.808	-0.894	18.633	-0.064	-0.064	0.000	0.000	0.000	0.000
92	B	133	TYR	0	-0.032	-0.034	21.230	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	134	GLU	-1	-0.781	-0.884	22.896	-0.085	-0.085	0.000	0.000	0.000	0.000
94	B	135	LEU	0	-0.076	-0.038	25.787	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	136	ALA	0	0.031	0.013	23.344	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	137	LYS	1	0.853	0.915	25.412	0.082	0.082	0.000	0.000	0.000	0.000
97	B	138	LYS	1	0.919	0.975	27.303	0.064	0.064	0.000	0.000	0.000	0.000
98	B	139	ASN	0	-0.009	-0.018	28.278	0.007	0.007	0.000	0.000	0.000	0.000
99	B	140	TYR	0	-0.020	-0.013	26.894	0.002	0.002	0.000	0.000	0.000	0.000
100	B	141	LEU	0	0.013	0.002	29.294	0.001	0.001	0.000	0.000	0.000	0.000
101	B	142	ALA	0	-0.013	-0.004	32.332	0.003	0.003	0.000	0.000	0.000	0.000
102	B	143	THR	0	-0.052	-0.031	31.043	0.003	0.003	0.000	0.000	0.000	0.000
103	B	144	ILE	0	-0.004	-0.006	31.081	0.001	0.001	0.000	0.000	0.000	0.000
104	B	145	ALA	0	-0.010	-0.004	34.279	0.003	0.003	0.000	0.000	0.000	0.000
105	B	146	ARG	1	0.922	0.969	36.305	0.083	0.083	0.000	0.000	0.000	0.000
106	B	147	PHE	0	0.032	0.010	32.262	0.002	0.002	0.000	0.000	0.000	0.000
107	B	148	ARG	1	0.821	0.894	35.430	0.100	0.100	0.000	0.000	0.000	0.000
108	B	149	GLN	0	-0.020	0.002	40.419	0.002	0.002	0.000	0.000	0.000	0.000
109	B	150	ALA	0	-0.042	-0.021	40.575	0.004	0.004	0.000	0.000	0.000	0.000
110	B	151	GLY	0	0.015	0.003	42.552	0.001	0.001	0.000	0.000	0.000	0.000
111	B	152	ILE	0	-0.033	-0.005	38.069	0.000	0.000	0.000	0.000	0.000	0.000
112	B	153	TRP	0	0.014	0.013	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	154	THR	0	-0.021	-0.026	34.544	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	155	PRO	0	0.053	0.039	33.372	0.006	0.006	0.000	0.000	0.000	0.000
115	B	156	ASP	-1	-0.797	-0.887	32.638	-0.109	-0.109	0.000	0.000	0.000	0.000
116	B	157	PHE	0	0.015	0.003	27.832	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	158	SER	0	-0.002	-0.014	28.059	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	159	PRO	0	-0.036	-0.022	28.419	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	160	LEU	0	-0.013	0.002	25.614	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	161	PHE	0	-0.031	-0.026	23.781	-0.018	-0.018	0.000	0.000	0.000	0.000
121	B	162	ASP	-1	-0.852	-0.935	21.153	-0.118	-0.118	0.000	0.000	0.000	0.000
122	B	163	GLU	-1	-0.693	-0.805	20.770	-0.263	-0.263	0.000	0.000	0.000	0.000
123	B	164	LYS	1	0.749	0.857	20.880	0.116	0.116	0.000	0.000	0.000	0.000
124	B	165	GLU	-1	-0.891	-0.945	21.288	-0.175	-0.175	0.000	0.000	0.000	0.000
125	B	166	GLU	-1	-0.933	-0.961	20.260	-0.221	-0.221	0.000	0.000	0.000	0.000
126	B	167	HIS	0	0.000	0.000	19.365	-0.068	-0.068	0.000	0.000	0.000	0.000
127	B	168	ALA	0	0.004	0.010	16.945	0.015	0.015	0.000	0.000	0.000	0.000
128	B	169	TYR	0	0.011	0.000	18.975	-0.023	-0.023	0.000	0.000	0.000	0.000
129	B	170	TYR	0	-0.057	-0.032	16.000	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	171	PHE	0	0.001	-0.002	13.863	-0.013	-0.013	0.000	0.000	0.000	0.000
131	B	172	LYS	1	0.832	0.879	9.300	1.167	1.167	0.000	0.000	0.000	0.000
132	B	173	GLY	0	0.070	0.030	9.367	-0.102	-0.102	0.000	0.000	0.000	0.000
133	B	174	ASP	-1	-0.799	-0.864	10.303	-0.653	-0.653	0.000	0.000	0.000	0.000
134	B	175	HIS	0	0.041	0.016	13.900	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	176	HIS	1	0.809	0.902	17.209	0.491	0.491	0.000	0.000	0.000	0.000
136	B	177	TRP	0	0.024	0.012	18.099	-0.051	-0.051	0.000	0.000	0.000	0.000
137	B	178	THR	0	-0.019	-0.035	18.234	0.001	0.001	0.000	0.000	0.000	0.000
138	B	179	PRO	0	0.015	-0.003	20.668	0.020	0.020	0.000	0.000	0.000	0.000
139	B	180	HIS	0	0.009	-0.002	22.565	0.029	0.029	0.000	0.000	0.000	0.000
140	B	181	GLY	0	0.046	0.029	22.683	0.019	0.019	0.000	0.000	0.000	0.000
141	B	182	ALA	0	-0.020	0.013	23.603	0.021	0.021	0.000	0.000	0.000	0.000
142	B	183	ARG	1	0.851	0.914	26.182	0.170	0.170	0.000	0.000	0.000	0.000
143	B	184	ARG	1	0.785	0.865	22.077	0.250	0.250	0.000	0.000	0.000	0.000
144	B	185	SER	0	-0.018	-0.019	26.256	0.013	0.013	0.000	0.000	0.000	0.000
145	B	186	ALA	0	0.017	0.000	28.901	0.013	0.013	0.000	0.000	0.000	0.000
146	B	187	LYS	1	0.846	0.926	31.562	0.122	0.122	0.000	0.000	0.000	0.000
147	B	188	ILE	0	-0.021	-0.002	30.497	0.010	0.010	0.000	0.000	0.000	0.000
148	B	189	VAL	0	-0.005	-0.016	32.272	0.007	0.007	0.000	0.000	0.000	0.000
149	B	190	ALA	0	0.035	0.019	34.940	0.007	0.007	0.000	0.000	0.000	0.000
150	B	191	GLU	-1	-0.803	-0.880	37.411	-0.090	-0.090	0.000	0.000	0.000	0.000
151	B	192	THR	0	-0.043	-0.014	37.146	0.005	0.005	0.000	0.000	0.000	0.000
152	B	193	LEU	0	-0.020	-0.021	38.015	0.004	0.004	0.000	0.000	0.000	0.000
153	B	194	LYS	1	0.854	0.922	40.348	0.096	0.096	0.000	0.000	0.000	0.000
154	B	195	GLN	0	-0.075	-0.035	40.851	0.006	0.006	0.000	0.000	0.000	0.000
155	B	196	VAL	0	-0.037	-0.001	42.612	0.003	0.003	0.000	0.000	0.000	0.000
156	B	197	PRO	0	-0.029	-0.032	45.539	0.002	0.002	0.000	0.000	0.000	0.000
157	B	198	GLY	0	0.036	0.028	48.933	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	199	PHE	0	0.009	0.001	42.770	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	200	GLU	-1	-0.903	-0.959	47.521	-0.070	-0.070	0.000	0.000	0.000	0.000
160	B	201	GLU	-1	-0.892	-0.957	50.082	-0.059	-0.059	0.000	0.000	0.000	0.000
161	B	202	ILE	0	-0.048	-0.015	45.562	0.000	0.000	0.000	0.000	0.000	0.000
162	B	203	PRO	0	-0.044	0.006	48.122	0.000	0.000	0.000	0.000	0.000	0.000
163	B	204	LYS	1	0.781	0.892	46.535	0.068	0.068	0.000	0.000	0.000	0.000
164	B	205	LYS	1	0.792	0.872	43.917	0.090	0.090	0.000	0.000	0.000	0.000
165	B	206	GLN	0	-0.006	0.003	43.997	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	207	PHE	0	0.021	-0.002	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	208	GLU	-1	-0.923	-0.947	38.162	-0.091	-0.091	0.000	0.000	0.000	0.000
168	B	209	SER	0	-0.034	-0.050	32.653	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	210	LYS	1	0.830	0.927	33.569	0.128	0.128	0.000	0.000	0.000	0.000
170	B	211	ARG	1	0.883	0.921	25.735	0.175	0.175	0.000	0.000	0.000	0.000
171	B	212	VAL	0	-0.019	-0.004	29.145	0.009	0.009	0.000	0.000	0.000	0.000
172	B	213	GLY	0	0.009	0.001	27.233	0.000	0.000	0.000	0.000	0.000	0.000
173	B	214	LEU	0	-0.030	-0.016	21.469	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	215	LEU	0	-0.030	-0.010	20.191	0.002	0.002	0.000	0.000	0.000	0.000
175	B	216	SER	0	0.001	0.001	18.248	-0.025	-0.025	0.000	0.000	0.000	0.000
176	B	217	LYS	1	0.789	0.878	14.801	0.583	0.583	0.000	0.000	0.000	0.000
177	B	218	LEU	0	0.044	0.046	9.550	-0.052	-0.052	0.000	0.000	0.000	0.000
178	B	219	GLY	0	0.005	0.011	11.133	0.158	0.158	0.000	0.000	0.000	0.000
179	B	220	THR	0	-0.043	-0.064	11.547	-0.079	-0.079	0.000	0.000	0.000	0.000
180	B	221	PHE	0	-0.016	-0.009	9.863	0.031	0.031	0.000	0.000	0.000	0.000
181	B	222	HIS	0	0.018	0.003	5.891	0.270	0.270	0.000	0.000	0.000	0.000
182	B	223	LYS	1	0.907	0.952	8.021	0.729	0.729	0.000	0.000	0.000	0.000
183	B	224	ALA	0	-0.017	0.004	10.904	0.135	0.135	0.000	0.000	0.000	0.000
184	B	225	ALA	0	0.032	0.005	5.696	0.149	0.149	0.000	0.000	0.000	0.000
185	B	226	ALA	0	-0.001	0.008	7.811	0.207	0.207	0.000	0.000	0.000	0.000
186	B	227	GLN	0	-0.025	-0.019	9.000	0.255	0.255	0.000	0.000	0.000	0.000
187	B	228	LEU	0	-0.060	-0.034	9.809	0.143	0.143	0.000	0.000	0.000	0.000
188	B	230	GLY	0	0.039	0.043	8.575	0.298	0.298	0.000	0.000	0.000	0.000
189	B	231	ASN	0	-0.063	-0.045	2.391	-1.746	-1.485	3.056	-1.206	-2.110	0.009
190	B	232	SER	0	-0.008	-0.012	4.038	0.046	0.139	-0.001	-0.008	-0.084	0.000
191	B	233	TYR	0	-0.010	-0.025	2.155	-5.968	-5.355	6.024	-2.392	-4.244	-0.015
192	B	234	ALA	0	0.023	0.022	5.917	0.734	0.734	0.000	0.000	0.000	0.000
193	B	235	THR	0	-0.035	-0.030	9.202	-0.097	-0.097	0.000	0.000	0.000	0.000
194	B	236	GLN	0	0.059	0.042	11.925	0.022	0.022	0.000	0.000	0.000	0.000
195	B	237	TYR	0	0.024	0.001	14.158	0.043	0.043	0.000	0.000	0.000	0.000
196	B	238	VAL	0	-0.008	0.008	17.588	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	239	ASP	-1	-0.787	-0.875	20.188	-0.220	-0.220	0.000	0.000	0.000	0.000
198	B	240	ARG	1	0.786	0.879	24.016	0.189	0.189	0.000	0.000	0.000	0.000
199	B	241	PHE	0	0.004	-0.019	25.690	0.014	0.014	0.000	0.000	0.000	0.000
200	B	242	GLU	-1	-0.773	-0.867	29.027	-0.166	-0.166	0.000	0.000	0.000	0.000
201	B	243	THR	0	-0.030	-0.009	32.340	0.000	0.000	0.000	0.000	0.000	0.000
202	B	244	GLU	-1	-0.822	-0.892	35.280	-0.117	-0.117	0.000	0.000	0.000	0.000
203	B	245	PRO	0	-0.013	0.001	38.919	0.001	0.001	0.000	0.000	0.000	0.000
204	B	246	VAL	0	-0.027	-0.019	41.735	0.001	0.001	0.000	0.000	0.000	0.000
205	B	247	GLY	0	0.016	0.006	44.533	0.001	0.001	0.000	0.000	0.000	0.000
206	B	248	ALA	0	-0.020	-0.006	48.069	0.000	0.000	0.000	0.000	0.000	0.000
207	B	249	SER	0	-0.021	-0.029	50.944	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	250	ASP	-1	-0.903	-0.939	51.811	-0.056	-0.056	0.000	0.000	0.000	0.000
209	B	251	SER	0	-0.028	-0.014	52.055	0.003	0.003	0.000	0.000	0.000	0.000
210	B	252	GLY	0	0.007	-0.006	54.491	0.000	0.000	0.000	0.000	0.000	0.000
211	B	253	ASP	-1	-0.871	-0.947	51.385	-0.059	-0.059	0.000	0.000	0.000	0.000
212	B	254	LEU	0	-0.024	0.004	49.144	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	255	PHE	0	-0.017	-0.024	51.519	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	256	GLY	0	0.031	0.031	52.620	0.002	0.002	0.000	0.000	0.000	0.000
215	B	257	ASP	-1	-0.826	-0.916	51.156	-0.068	-0.068	0.000	0.000	0.000	0.000
216	B	258	GLY	0	-0.023	-0.002	53.033	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	259	GLY	0	-0.018	-0.002	51.687	0.001	0.001	0.000	0.000	0.000	0.000
218	B	260	ASN	0	-0.057	-0.016	49.600	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	261	PRO	0	0.016	-0.005	44.149	0.000	0.000	0.000	0.000	0.000	0.000
220	B	262	GLN	0	0.017	0.012	45.495	0.001	0.001	0.000	0.000	0.000	0.000
221	B	263	ILE	0	0.009	0.006	39.940	0.000	0.000	0.000	0.000	0.000	0.000
222	B	264	ALA	0	0.002	0.017	39.879	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	265	LEU	0	-0.022	-0.010	32.260	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	266	VAL	0	0.009	0.012	34.831	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	267	GLY	0	0.066	0.020	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	268	THR	0	-0.057	-0.051	26.144	-0.011	-0.011	0.000	0.000	0.000	0.000
227	B	269	SER	0	0.016	0.001	23.878	-0.011	-0.011	0.000	0.000	0.000	0.000
228	B	270	ASN	0	-0.086	-0.044	22.819	-0.041	-0.041	0.000	0.000	0.000	0.000
229	B	271	SER	0	0.050	-0.007	25.148	0.002	0.002	0.000	0.000	0.000	0.000
230	B	272	GLY	0	-0.001	0.020	27.246	0.014	0.014	0.000	0.000	0.000	0.000
231	B	273	PRO	0	0.034	-0.006	27.744	-0.011	-0.011	0.000	0.000	0.000	0.000
232	B	274	ALA	0	-0.025	-0.004	24.097	0.001	0.001	0.000	0.000	0.000	0.000
233	B	275	TYR	0	-0.011	-0.006	20.445	-0.043	-0.043	0.000	0.000	0.000	0.000
234	B	276	ASN	0	0.002	-0.018	25.515	0.008	0.008	0.000	0.000	0.000	0.000
235	B	277	PHE	0	0.015	0.011	27.946	0.011	0.011	0.000	0.000	0.000	0.000
236	B	278	ALA	0	0.032	0.010	29.708	0.008	0.008	0.000	0.000	0.000	0.000
237	B	279	GLY	0	0.100	0.062	32.775	0.008	0.008	0.000	0.000	0.000	0.000
238	B	280	PHE	0	-0.016	-0.020	27.345	0.005	0.005	0.000	0.000	0.000	0.000
239	B	281	LEU	0	-0.038	-0.017	32.962	0.006	0.006	0.000	0.000	0.000	0.000
240	B	282	GLU	-1	-0.835	-0.885	35.311	-0.112	-0.112	0.000	0.000	0.000	0.000
241	B	283	GLU	-1	-0.788	-0.852	33.652	-0.134	-0.134	0.000	0.000	0.000	0.000
242	B	284	PHE	0	-0.039	-0.030	32.072	0.005	0.005	0.000	0.000	0.000	0.000
243	B	285	SER	0	-0.072	-0.065	37.751	0.006	0.006	0.000	0.000	0.000	0.000
244	B	286	GLY	0	0.059	0.042	40.539	0.005	0.005	0.000	0.000	0.000	0.000
245	B	287	ALA	0	0.028	0.014	41.756	0.005	0.005	0.000	0.000	0.000	0.000
246	B	288	ASP	-1	-0.775	-0.874	41.090	-0.097	-0.097	0.000	0.000	0.000	0.000
247	B	289	ILE	0	-0.066	-0.038	36.254	0.000	0.000	0.000	0.000	0.000	0.000
248	B	290	LEU	0	0.033	0.009	38.312	-0.006	-0.006	0.000	0.000	0.000	0.000
249	B	291	ASN	0	-0.050	-0.037	31.881	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	292	ASN	0	-0.008	-0.007	35.823	0.004	0.004	0.000	0.000	0.000	0.000
251	B	293	ALA	0	-0.038	0.013	30.714	0.000	0.000	0.000	0.000	0.000	0.000
252	B	294	VAL	0	0.003	0.001	30.586	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	295	SER	0	-0.032	-0.036	26.231	-0.016	-0.016	0.000	0.000	0.000	0.000
254	B	296	GLY	0	-0.001	0.003	26.222	0.007	0.007	0.000	0.000	0.000	0.000
255	B	297	GLY	0	0.001	0.007	27.158	0.012	0.012	0.000	0.000	0.000	0.000
256	B	298	GLY	0	-0.017	-0.009	27.802	0.009	0.009	0.000	0.000	0.000	0.000
257	B	299	PHE	0	0.018	0.001	28.829	0.000	0.000	0.000	0.000	0.000	0.000
258	B	300	ASP	-1	-0.810	-0.890	31.203	-0.136	-0.136	0.000	0.000	0.000	0.000
259	B	301	SER	0	-0.024	-0.021	32.918	0.006	0.006	0.000	0.000	0.000	0.000
260	B	302	SER	0	-0.017	-0.014	33.022	0.006	0.006	0.000	0.000	0.000	0.000
261	B	303	LEU	0	0.065	0.031	34.944	0.006	0.006	0.000	0.000	0.000	0.000
262	B	304	LEU	0	-0.018	-0.011	37.228	0.007	0.007	0.000	0.000	0.000	0.000
263	B	305	ALA	0	0.003	0.011	37.788	0.006	0.006	0.000	0.000	0.000	0.000
264	B	306	TYR	0	0.050	0.022	39.043	0.005	0.005	0.000	0.000	0.000	0.000
265	B	307	MET	0	-0.010	0.012	40.764	0.006	0.006	0.000	0.000	0.000	0.000
266	B	308	THR	0	-0.051	-0.032	42.488	0.006	0.006	0.000	0.000	0.000	0.000
267	B	309	SER	0	-0.067	-0.034	43.278	0.004	0.004	0.000	0.000	0.000	0.000
268	B	310	GLU	-1	-0.762	-0.889	45.229	-0.069	-0.069	0.000	0.000	0.000	0.000
269	B	311	GLU	-1	-0.823	-0.887	45.936	-0.072	-0.072	0.000	0.000	0.000	0.000
270	B	312	PHE	0	0.008	0.008	44.234	0.001	0.001	0.000	0.000	0.000	0.000
271	B	313	HIS	0	-0.037	-0.036	46.658	0.005	0.005	0.000	0.000	0.000	0.000
272	B	314	LYS	1	0.769	0.880	50.225	0.073	0.073	0.000	0.000	0.000	0.000
273	B	315	ASN	0	-0.051	-0.039	49.115	0.004	0.004	0.000	0.000	0.000	0.000
274	B	316	PRO	0	0.012	0.022	47.614	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	317	PRO	0	-0.035	-0.002	43.461	0.002	0.002	0.000	0.000	0.000	0.000
276	B	318	LYS	1	0.874	0.909	46.257	0.068	0.068	0.000	0.000	0.000	0.000
277	B	319	ILE	0	-0.016	0.002	41.252	0.000	0.000	0.000	0.000	0.000	0.000
278	B	320	LEU	0	0.005	0.005	39.456	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	321	ILE	0	0.006	0.000	34.569	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	322	TRP	0	0.022	0.001	33.838	0.000	0.000	0.000	0.000	0.000	0.000
281	B	323	GLU	-1	-0.749	-0.824	27.199	-0.226	-0.226	0.000	0.000	0.000	0.000
282	B	324	PHE	0	-0.017	-0.014	27.926	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	325	ALA	0	0.007	0.009	23.410	0.003	0.003	0.000	0.000	0.000	0.000
284	B	326	THR	0	-0.015	-0.019	23.908	0.006	0.006	0.000	0.000	0.000	0.000
285	B	327	HIS	0	0.000	0.007	22.710	0.005	0.005	0.000	0.000	0.000	0.000
286	B	328	TYR	0	-0.028	-0.010	25.003	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	329	ASP	-1	-0.792	-0.898	28.170	-0.108	-0.108	0.000	0.000	0.000	0.000
288	B	330	MET	0	-0.049	-0.013	31.206	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	331	ALA	0	0.004	0.013	34.334	0.007	0.007	0.000	0.000	0.000	0.000
290	B	332	GLN	0	0.008	0.017	34.282	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	333	LYS	1	0.840	0.893	37.002	0.074	0.074	0.000	0.000	0.000	0.000
292	B	334	SER	0	-0.001	-0.009	38.107	0.001	0.001	0.000	0.000	0.000	0.000
293	B	335	PHE	0	0.027	0.034	36.940	0.000	0.000	0.000	0.000	0.000	0.000
294	B	336	TYR	0	0.041	-0.003	37.537	0.002	0.002	0.000	0.000	0.000	0.000
295	B	337	ARG	1	0.754	0.840	41.870	0.073	0.073	0.000	0.000	0.000	0.000
296	B	338	GLN	0	-0.020	-0.012	39.277	0.003	0.003	0.000	0.000	0.000	0.000
297	B	339	ALA	0	0.028	0.000	40.858	0.002	0.002	0.000	0.000	0.000	0.000
298	B	340	MET	0	0.000	0.007	42.943	0.000	0.000	0.000	0.000	0.000	0.000
299	B	341	PRO	0	-0.029	-0.014	46.221	0.002	0.002	0.000	0.000	0.000	0.000
300	B	342	LEU	0	-0.008	-0.003	42.868	0.002	0.002	0.000	0.000	0.000	0.000
301	B	343	VAL	0	0.043	0.035	45.505	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	344	ASP	-1	-0.819	-0.899	47.454	-0.063	-0.063	0.000	0.000	0.000	0.000
303	B	345	ASN	0	-0.024	-0.008	49.274	0.001	0.001	0.000	0.000	0.000	0.000
304	B	346	GLY	0	0.066	0.019	50.265	0.001	0.001	0.000	0.000	0.000	0.000
305	B	347	CYS	0	-0.084	-0.051	51.164	0.005	0.005	0.000	0.000	0.000	0.000
306	B	348	SER	0	-0.007	0.009	52.339	0.003	0.003	0.000	0.000	0.000	0.000
307	B	349	GLY	0	0.014	0.005	54.336	0.000	0.000	0.000	0.000	0.000	0.000
308	B	350	ARG	1	0.804	0.886	54.693	0.057	0.057	0.000	0.000	0.000	0.000
309	B	351	LYS	1	0.877	0.936	58.783	0.043	0.043	0.000	0.000	0.000	0.000
310	B	352	THR	0	0.022	0.013	57.761	0.001	0.001	0.000	0.000	0.000	0.000
311	B	353	VAL	0	-0.019	-0.008	59.856	0.002	0.002	0.000	0.000	0.000	0.000
312	B	354	LEU	0	-0.013	-0.005	59.212	0.001	0.001	0.000	0.000	0.000	0.000
313	B	355	SER	0	-0.043	-0.045	57.971	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	356	ARG	1	0.775	0.863	57.614	0.047	0.047	0.000	0.000	0.000	0.000
315	B	357	LYS	1	0.896	0.958	54.568	0.053	0.053	0.000	0.000	0.000	0.000
316	B	358	VAL	0	-0.034	-0.025	54.979	0.002	0.002	0.000	0.000	0.000	0.000
317	B	359	LYS	1	0.854	0.928	51.640	0.054	0.054	0.000	0.000	0.000	0.000
318	B	360	LEU	0	0.001	0.006	48.455	0.002	0.002	0.000	0.000	0.000	0.000
319	B	361	ARG	1	0.879	0.921	52.242	0.050	0.050	0.000	0.000	0.000	0.000
320	B	362	GLN	0	0.092	0.030	45.541	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	363	GLY	0	0.020	0.034	48.193	0.003	0.003	0.000	0.000	0.000	0.000
322	B	364	ARG	1	0.863	0.912	49.374	0.047	0.047	0.000	0.000	0.000	0.000
323	B	365	ASN	0	-0.035	0.009	50.413	0.004	0.004	0.000	0.000	0.000	0.000
324	B	366	GLU	-1	-0.773	-0.866	53.228	-0.046	-0.046	0.000	0.000	0.000	0.000
325	B	367	VAL	0	-0.017	-0.003	52.239	0.000	0.000	0.000	0.000	0.000	0.000
326	B	368	LEU	0	-0.017	-0.002	55.535	0.001	0.001	0.000	0.000	0.000	0.000
327	B	369	LEU	0	0.050	0.023	57.739	0.000	0.000	0.000	0.000	0.000	0.000
328	B	370	ASN	0	-0.033	-0.021	60.581	0.001	0.001	0.000	0.000	0.000	0.000
329	B	371	SER	0	-0.014	-0.020	62.669	0.001	0.001	0.000	0.000	0.000	0.000
330	B	372	ALA	0	-0.013	-0.001	65.782	0.001	0.001	0.000	0.000	0.000	0.000
331	B	373	ALA	0	-0.023	-0.015	65.749	0.001	0.001	0.000	0.000	0.000	0.000
332	B	374	LEU	0	0.017	0.016	64.444	0.001	0.001	0.000	0.000	0.000	0.000
333	B	375	PRO	0	0.017	0.013	64.213	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	376	ILE	0	-0.013	-0.005	58.395	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	377	ARG	1	0.849	0.917	57.071	0.044	0.044	0.000	0.000	0.000	0.000
336	B	378	SER	0	0.048	0.010	53.324	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	379	GLY	0	0.004	0.001	53.550	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	380	SER	0	-0.096	-0.052	54.591	0.001	0.001	0.000	0.000	0.000	0.000
339	B	381	TYR	0	-0.034	-0.007	55.012	0.001	0.001	0.000	0.000	0.000	0.000
340	B	382	VAL	0	-0.008	0.003	50.677	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	383	ALA	0	0.013	0.009	50.209	0.003	0.003	0.000	0.000	0.000	0.000
342	B	384	ASP	-1	-0.776	-0.870	49.994	-0.071	-0.071	0.000	0.000	0.000	0.000
343	B	385	VAL	0	-0.007	-0.013	48.135	0.003	0.003	0.000	0.000	0.000	0.000
344	B	386	THR	0	0.005	0.001	47.808	-0.004	-0.004	0.000	0.000	0.000	0.000
345	B	387	TYR	0	-0.038	-0.035	43.521	0.006	0.006	0.000	0.000	0.000	0.000
346	B	388	SER	0	0.001	-0.007	47.945	0.000	0.000	0.000	0.000	0.000	0.000
347	B	389	ASP	-1	-0.847	-0.899	43.553	-0.086	-0.086	0.000	0.000	0.000	0.000
348	B	390	PRO	0	0.021	-0.002	42.500	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	391	SER	0	-0.064	-0.041	39.348	-0.006	-0.006	0.000	0.000	0.000	0.000
350	B	392	VAL	0	0.009	0.016	38.988	-0.006	-0.006	0.000	0.000	0.000	0.000
351	B	393	HIS	1	0.857	0.926	36.061	0.121	0.121	0.000	0.000	0.000	0.000
352	B	394	GLU	-1	-0.826	-0.906	37.116	-0.099	-0.099	0.000	0.000	0.000	0.000
353	B	395	LEU	0	0.058	0.052	39.524	0.005	0.005	0.000	0.000	0.000	0.000
354	B	396	LYS	1	0.768	0.871	41.307	0.082	0.082	0.000	0.000	0.000	0.000
355	B	397	ASN	0	0.017	0.003	44.140	0.006	0.006	0.000	0.000	0.000	0.000
356	B	398	THR	0	-0.040	-0.020	46.811	0.000	0.000	0.000	0.000	0.000	0.000
357	B	399	ILE	0	-0.025	-0.001	48.629	0.001	0.001	0.000	0.000	0.000	0.000
358	B	400	TRP	0	-0.007	-0.023	52.115	0.001	0.001	0.000	0.000	0.000	0.000
359	B	401	TYR	0	-0.007	-0.024	52.708	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	402	MET	0	-0.023	-0.004	57.922	0.001	0.001	0.000	0.000	0.000	0.000
361	B	403	ASN	0	-0.002	-0.003	57.845	0.001	0.001	0.000	0.000	0.000	0.000
362	B	404	GLY	0	0.016	0.017	58.842	0.001	0.001	0.000	0.000	0.000	0.000
363	B	405	ARG	1	0.892	0.954	53.677	0.040	0.040	0.000	0.000	0.000	0.000
364	B	406	ARG	1	0.884	0.930	49.064	0.054	0.054	0.000	0.000	0.000	0.000
365	B	407	GLU	-1	-0.781	-0.866	46.271	-0.068	-0.068	0.000	0.000	0.000	0.000
366	B	408	GLN	0	0.014	0.003	44.784	0.004	0.004	0.000	0.000	0.000	0.000
367	B	409	LEU	0	0.024	0.030	42.838	-0.003	-0.003	0.000	0.000	0.000	0.000
368	B	410	LYS	1	0.790	0.883	37.183	0.103	0.103	0.000	0.000	0.000	0.000
369	B	411	ILE	0	-0.034	-0.011	39.534	-0.002	-0.002	0.000	0.000	0.000	0.000
370	B	412	GLU	-1	-0.814	-0.899	34.478	-0.112	-0.112	0.000	0.000	0.000	0.000
371	B	413	GLN	0	0.056	0.041	36.108	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	414	SER	0	-0.020	-0.025	30.557	-0.003	-0.003	0.000	0.000	0.000	0.000
373	B	415	LYS	1	0.901	0.928	31.417	0.140	0.140	0.000	0.000	0.000	0.000
374	B	416	ALA	0	-0.017	0.003	30.664	0.004	0.004	0.000	0.000	0.000	0.000
375	B	417	VAL	0	-0.021	0.007	32.806	0.000	0.000	0.000	0.000	0.000	0.000
376	B	418	ASP	-1	-0.851	-0.943	35.917	-0.099	-0.099	0.000	0.000	0.000	0.000
377	B	419	THR	0	-0.024	-0.027	39.613	-0.002	-0.002	0.000	0.000	0.000	0.000
378	B	420	GLY	0	0.044	0.019	42.740	0.005	0.005	0.000	0.000	0.000	0.000
379	B	421	GLY	0	-0.013	0.003	43.499	0.004	0.004	0.000	0.000	0.000	0.000
380	B	422	ARG	1	0.755	0.863	44.489	0.075	0.075	0.000	0.000	0.000	0.000
381	B	423	TYR	0	-0.015	-0.019	40.426	-0.007	-0.007	0.000	0.000	0.000	0.000
382	B	424	VAL	0	0.025	0.020	45.049	0.004	0.004	0.000	0.000	0.000	0.000
383	B	425	PHE	0	-0.023	-0.013	45.400	-0.003	-0.003	0.000	0.000	0.000	0.000
384	B	426	GLN	0	0.029	0.027	47.194	0.001	0.001	0.000	0.000	0.000	0.000
385	B	427	LEU	0	-0.008	-0.003	48.705	-0.002	-0.002	0.000	0.000	0.000	0.000
386	B	428	ARG	1	0.833	0.929	46.969	0.059	0.059	0.000	0.000	0.000	0.000
387	B	429	ASN	0	0.025	0.006	48.758	0.002	0.002	0.000	0.000	0.000	0.000
388	B	430	ASP	-1	-0.801	-0.884	46.892	-0.062	-0.062	0.000	0.000	0.000	0.000
389	B	431	SER	0	-0.008	-0.028	49.872	0.001	0.001	0.000	0.000	0.000	0.000
390	B	432	ASP	-1	-0.829	-0.889	51.583	-0.047	-0.047	0.000	0.000	0.000	0.000
391	B	433	TRP	0	-0.087	-0.060	51.207	0.000	0.000	0.000	0.000	0.000	0.000
392	B	434	ALA	0	0.030	0.023	53.789	0.000	0.000	0.000	0.000	0.000	0.000
393	B	435	ASP	-1	-0.800	-0.896	54.970	-0.042	-0.042	0.000	0.000	0.000	0.000
394	B	436	GLN	0	-0.048	-0.016	56.177	0.003	0.003	0.000	0.000	0.000	0.000
395	B	437	GLN	0	0.028	0.008	58.407	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	438	PHE	0	0.017	0.005	54.733	0.000	0.000	0.000	0.000	0.000	0.000
397	B	439	LEU	0	-0.002	0.001	58.110	0.002	0.002	0.000	0.000	0.000	0.000
398	B	440	SER	0	0.013	-0.009	57.092	0.001	0.001	0.000	0.000	0.000	0.000
399	B	441	LEU	0	0.016	0.018	50.337	-0.001	-0.001	0.000	0.000	0.000	0.000
400	B	442	GLU	-1	-0.815	-0.884	51.991	-0.047	-0.047	0.000	0.000	0.000	0.000
401	B	443	ILE	0	0.014	0.003	47.114	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	444	GLU	-1	-0.899	-0.965	45.603	-0.057	-0.057	0.000	0.000	0.000	0.000
403	B	445	ALA	0	0.000	-0.002	45.762	-0.003	-0.003	0.000	0.000	0.000	0.000
404	B	446	PRO	0	0.013	0.006	41.614	-0.001	-0.001	0.000	0.000	0.000	0.000
405	B	447	GLU	-1	-0.851	-0.921	38.995	-0.087	-0.087	0.000	0.000	0.000	0.000
406	B	448	ASP	-1	-0.956	-0.966	37.630	-0.094	-0.094	0.000	0.000	0.000	0.000
407	B	449	MET	0	-0.100	-0.047	40.942	0.000	0.000	0.000	0.000	0.000	0.000
408	B	450	PRO	0	0.036	0.025	42.992	0.003	0.003	0.000	0.000	0.000	0.000
409	B	451	GLN	0	0.019	0.006	45.404	0.004	0.004	0.000	0.000	0.000	0.000
410	B	452	GLY	0	-0.009	-0.016	48.869	-0.001	-0.001	0.000	0.000	0.000	0.000
411	B	453	LEU	0	-0.030	0.003	45.795	0.002	0.002	0.000	0.000	0.000	0.000
412	B	454	GLU	-1	-0.842	-0.921	49.592	-0.052	-0.052	0.000	0.000	0.000	0.000
413	B	455	VAL	0	0.016	0.012	49.438	-0.004	-0.004	0.000	0.000	0.000	0.000
414	B	456	GLN	0	0.012	0.017	51.383	0.004	0.004	0.000	0.000	0.000	0.000
415	B	457	ALA	0	0.033	0.015	51.886	-0.003	-0.003	0.000	0.000	0.000	0.000
416	B	458	SER	0	-0.023	-0.022	53.568	0.004	0.004	0.000	0.000	0.000	0.000
417	B	459	ILE	0	0.031	0.031	54.052	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	461	GLN	0	0.048	0.037	56.473	-0.001	-0.001	0.000	0.000	0.000	0.000
419	B	462	ALA	0	-0.004	0.000	54.512	-0.001	-0.001	0.000	0.000	0.000	0.000
420	B	463	ALA	0	0.030	0.020	54.292	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)