FMO DATABASE

FMODB ID: 7G8LK

Calculation Name: 2YJN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YJN

Chain ID: A

ChEMBL ID:

UniProt ID: A4F7P2

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:

Apendix: None

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	408
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6816812.665092
FMO2-HF: Nuclear repulsion	6660582.97248
FMO2-HF: Total energy	-156229.692612
FMO2-MP2: Total energy	-156685.430748

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(A:19:SER)

Summations of interaction energy for fragment #1(A:19:SER)

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.
-44.17	-45.65	18.412	-9.783	-7.15	-0.109

Interaction energy analysis for fragmet #1(A:19:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.075

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	A	21	MET	0	0.018	0.025	3.775	-0.511	0.812	-0.009	-0.510	-0.805	0.002
4	A	22	ARG	1	0.730	0.855	5.912	1.662	1.662	0.000	0.000	0.000	0.000
5	A	23	VAL	0	0.031	0.010	8.996	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	24	VAL	0	-0.043	-0.029	11.358	0.229	0.229	0.000	0.000	0.000	0.000
7	A	25	PHE	0	0.057	0.030	13.355	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	26	SER	0	-0.058	-0.047	17.504	0.075	0.075	0.000	0.000	0.000	0.000
9	A	27	SER	0	0.034	-0.005	21.024	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	28	MET	0	0.006	0.020	24.549	0.021	0.021	0.000	0.000	0.000	0.000
11	A	29	ALA	0	0.001	0.011	28.056	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	30	SER	0	-0.012	-0.030	29.512	0.026	0.026	0.000	0.000	0.000	0.000
13	A	31	LYS	1	0.900	0.925	29.149	0.180	0.180	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.012	-0.017	29.126	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	33	HIS	0	0.020	0.039	27.550	0.003	0.003	0.000	0.000	0.000	0.000
16	A	34	LEU	0	0.036	0.014	23.144	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	35	PHE	0	-0.018	-0.016	23.577	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	36	GLY	0	0.052	0.035	23.604	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	37	LEU	0	-0.010	-0.012	19.689	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	38	VAL	0	-0.044	-0.007	18.644	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.028	0.007	18.518	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	40	LEU	0	0.032	0.021	13.193	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	41	ALA	0	0.011	0.012	13.826	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.047	-0.051	14.135	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.006	0.010	12.746	0.038	0.038	0.000	0.000	0.000	0.000
26	A	44	PHE	0	0.042	0.001	8.237	0.014	0.014	0.000	0.000	0.000	0.000
27	A	45	ARG	1	0.857	0.928	9.324	0.462	0.462	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.053	-0.025	11.571	0.163	0.163	0.000	0.000	0.000	0.000
29	A	47	ALA	0	-0.032	-0.009	6.793	0.201	0.201	0.000	0.000	0.000	0.000
30	A	48	GLY	0	-0.024	-0.005	7.028	0.497	0.497	0.000	0.000	0.000	0.000
31	A	49	HIS	0	0.024	0.028	3.013	1.935	2.445	0.015	-0.108	-0.417	0.000
32	A	50	GLU	-1	-0.792	-0.879	8.052	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	51	VAL	0	-0.001	0.010	11.131	-0.189	-0.189	0.000	0.000	0.000	0.000
34	A	52	ARG	1	0.756	0.866	13.673	0.699	0.699	0.000	0.000	0.000	0.000
35	A	53	VAL	0	0.039	0.022	17.045	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	54	VAL	0	-0.011	-0.001	18.932	0.057	0.057	0.000	0.000	0.000	0.000
37	A	55	ALA	0	0.032	0.027	21.559	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	56	SER	0	0.021	0.004	25.213	0.006	0.006	0.000	0.000	0.000	0.000
39	A	57	PRO	0	-0.019	-0.026	28.841	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	58	ALA	0	0.047	0.037	30.467	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	59	LEU	0	-0.024	0.001	25.800	0.003	0.003	0.000	0.000	0.000	0.000
42	A	60	THR	0	-0.050	-0.056	27.169	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	61	GLU	-1	-0.915	-0.953	27.446	-0.170	-0.170	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.774	-0.866	28.052	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	63	ILE	0	-0.030	-0.003	22.291	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	64	THR	0	-0.073	-0.048	23.794	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	65	ALA	0	-0.009	-0.004	25.797	0.009	0.009	0.000	0.000	0.000	0.000
48	A	66	ALA	0	-0.002	0.020	22.686	0.007	0.007	0.000	0.000	0.000	0.000
49	A	67	GLY	0	0.002	0.006	22.084	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	68	LEU	0	-0.042	-0.017	17.491	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	69	THR	0	-0.031	-0.013	18.753	0.032	0.032	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.035	0.022	20.314	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	71	VAL	0	-0.045	-0.031	19.627	0.016	0.016	0.000	0.000	0.000	0.000
54	A	72	PRO	0	0.017	0.025	22.855	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	73	VAL	0	-0.049	-0.029	23.745	0.014	0.014	0.000	0.000	0.000	0.000
56	A	74	GLY	0	0.041	0.024	26.855	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.084	-0.057	29.960	0.013	0.013	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.793	-0.888	32.625	-0.215	-0.215	0.000	0.000	0.000	0.000
59	A	77	VAL	0	0.018	0.009	34.362	0.008	0.008	0.000	0.000	0.000	0.000
60	A	78	ASP	-1	-0.855	-0.925	36.866	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	79	LEU	0	0.023	-0.006	35.903	0.003	0.003	0.000	0.000	0.000	0.000
62	A	80	VAL	0	-0.004	0.010	40.281	0.004	0.004	0.000	0.000	0.000	0.000
63	A	81	ASP	-1	-0.859	-0.911	43.654	-0.106	-0.106	0.000	0.000	0.000	0.000
64	A	82	PHE	0	0.039	0.026	41.888	0.003	0.003	0.000	0.000	0.000	0.000
65	A	83	MET	0	-0.010	0.007	39.644	0.005	0.005	0.000	0.000	0.000	0.000
66	A	84	THR	0	-0.062	-0.050	44.446	0.005	0.005	0.000	0.000	0.000	0.000
67	A	85	HIS	0	-0.070	-0.040	47.788	0.009	0.009	0.000	0.000	0.000	0.000
68	A	86	ALA	0	-0.032	-0.012	45.994	0.004	0.004	0.000	0.000	0.000	0.000
69	A	87	GLY	0	0.011	-0.013	43.747	0.000	0.000	0.000	0.000	0.000	0.000
70	A	88	HIS	1	0.790	0.879	44.575	0.102	0.102	0.000	0.000	0.000	0.000
71	A	89	ASP	-1	-0.826	-0.903	46.913	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	90	ILE	0	-0.012	-0.012	42.028	0.000	0.000	0.000	0.000	0.000	0.000
73	A	91	ILE	0	-0.003	0.003	42.154	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.827	-0.902	43.902	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	93	TYR	0	-0.011	0.002	42.181	0.000	0.000	0.000	0.000	0.000	0.000
76	A	94	VAL	0	0.012	0.016	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	95	ARG	1	0.824	0.896	42.831	0.122	0.122	0.000	0.000	0.000	0.000
78	A	96	SER	0	-0.093	-0.053	44.858	0.005	0.005	0.000	0.000	0.000	0.000
79	A	97	LEU	0	-0.041	-0.005	41.406	0.003	0.003	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.780	-0.881	42.456	-0.145	-0.145	0.000	0.000	0.000	0.000
81	A	99	PHE	0	0.017	-0.010	36.610	0.000	0.000	0.000	0.000	0.000	0.000
82	A	100	SER	0	-0.085	-0.065	40.584	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	101	GLU	-1	-0.851	-0.920	41.613	-0.120	-0.120	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.828	0.924	39.574	0.149	0.149	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.789	-0.887	43.794	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	104	PRO	0	-0.002	-0.007	46.493	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	105	ALA	0	-0.001	0.010	47.752	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	THR	0	-0.056	-0.041	44.015	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	107	LEU	0	-0.043	-0.029	41.734	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.029	-0.012	44.455	0.001	0.001	0.000	0.000	0.000	0.000
91	A	109	TRP	0	0.050	0.026	41.085	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	110	GLU	-1	-0.876	-0.952	44.663	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	111	HIS	0	-0.038	-0.009	43.670	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.005	-0.007	39.868	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	113	LEU	0	-0.005	-0.001	40.680	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	114	GLY	0	0.009	0.009	41.832	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	115	MET	0	-0.030	-0.006	38.978	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	116	GLN	0	0.004	0.014	35.428	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	117	THR	0	0.019	-0.004	38.460	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	118	VAL	0	-0.014	0.007	41.204	0.002	0.002	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.015	-0.004	36.820	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	120	THR	0	0.002	-0.009	34.360	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	121	PRO	0	-0.012	0.000	35.882	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.046	-0.042	38.223	0.002	0.002	0.000	0.000	0.000	0.000
105	A	123	PHE	0	-0.045	-0.028	33.051	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	124	TYR	0	0.009	-0.009	31.720	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	125	ALA	0	0.026	0.018	31.549	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.034	0.017	33.837	0.008	0.008	0.000	0.000	0.000	0.000
109	A	127	MET	0	-0.056	-0.043	30.888	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	128	SER	0	0.013	-0.004	28.370	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	129	PRO	0	0.032	0.021	29.647	0.003	0.003	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.818	-0.898	30.639	-0.194	-0.194	0.000	0.000	0.000	0.000
113	A	131	THR	0	-0.006	-0.016	30.833	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	132	LEU	0	-0.001	0.006	26.041	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	133	ILE	0	0.008	0.009	26.329	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	134	GLU	-1	-0.895	-0.936	25.762	-0.210	-0.210	0.000	0.000	0.000	0.000
117	A	135	GLY	0	-0.002	-0.009	26.310	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	136	MET	0	-0.003	-0.004	20.808	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	137	VAL	0	0.042	0.035	21.426	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	138	SER	0	-0.059	-0.029	22.042	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	139	PHE	0	-0.010	-0.006	17.246	0.020	0.020	0.000	0.000	0.000	0.000
122	A	140	CYS	0	0.014	0.005	17.419	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	141	ARG	1	0.911	0.950	17.031	0.248	0.248	0.000	0.000	0.000	0.000
124	A	142	LYS	1	0.816	0.919	19.057	0.273	0.273	0.000	0.000	0.000	0.000
125	A	143	TRP	0	-0.043	-0.033	13.070	0.016	0.016	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.901	0.959	13.559	0.314	0.314	0.000	0.000	0.000	0.000
127	A	145	PRO	0	0.008	0.013	11.256	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	146	ASP	-1	-0.807	-0.895	6.950	-2.160	-2.160	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.036	-0.016	8.965	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	148	VAL	0	-0.020	-0.017	10.882	0.105	0.105	0.000	0.000	0.000	0.000
131	A	149	ILE	0	0.004	0.003	12.919	0.009	0.009	0.000	0.000	0.000	0.000
132	A	150	TRP	0	-0.056	-0.043	16.317	0.074	0.074	0.000	0.000	0.000	0.000
133	A	151	GLU	-1	-0.757	-0.875	20.118	-0.362	-0.362	0.000	0.000	0.000	0.000
134	A	152	PRO	0	-0.036	-0.019	23.523	0.006	0.006	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.003	0.007	25.201	0.023	0.023	0.000	0.000	0.000	0.000
136	A	154	THR	0	-0.049	-0.029	24.246	0.028	0.028	0.000	0.000	0.000	0.000
137	A	155	PHE	0	0.043	0.009	24.405	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	156	ALA	0	0.006	0.002	25.221	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.009	-0.001	20.116	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	158	PRO	0	0.009	0.032	20.230	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	159	ILE	0	0.030	0.021	21.299	0.004	0.004	0.000	0.000	0.000	0.000
142	A	160	ALA	0	-0.020	-0.025	20.665	0.005	0.005	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.008	0.012	16.879	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	162	ALA	0	0.062	0.030	17.944	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.068	-0.049	20.278	0.031	0.031	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.135	-0.077	15.976	0.050	0.050	0.000	0.000	0.000	0.000
147	A	165	GLY	0	-0.030	-0.008	16.738	0.010	0.010	0.000	0.000	0.000	0.000
148	A	166	THR	0	-0.091	-0.032	11.851	0.029	0.029	0.000	0.000	0.000	0.000
149	A	167	PRO	0	0.022	0.019	10.174	0.073	0.073	0.000	0.000	0.000	0.000
150	A	168	HIS	0	-0.044	-0.033	13.129	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.005	0.010	15.349	0.057	0.057	0.000	0.000	0.000	0.000
152	A	170	ARG	1	0.842	0.905	17.067	0.428	0.428	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.027	-0.014	17.879	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	172	LEU	0	-0.007	0.002	20.640	0.046	0.046	0.000	0.000	0.000	0.000
155	A	173	TRP	0	0.012	-0.005	23.578	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	174	GLY	0	0.065	0.036	26.299	0.021	0.021	0.000	0.000	0.000	0.000
157	A	175	PRO	0	-0.023	-0.019	28.491	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.691	-0.781	27.015	-0.346	-0.346	0.000	0.000	0.000	0.000
159	A	177	ILE	0	-0.021	-0.030	29.567	0.009	0.009	0.000	0.000	0.000	0.000
160	A	178	THR	0	0.020	0.016	30.437	0.012	0.012	0.000	0.000	0.000	0.000
161	A	179	THR	0	0.014	0.000	28.101	0.010	0.010	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.844	0.934	30.961	0.199	0.199	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.012	-0.002	33.535	0.013	0.013	0.000	0.000	0.000	0.000
164	A	182	ARG	1	0.762	0.824	31.220	0.236	0.236	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.006	-0.026	29.810	0.007	0.007	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.073	-0.048	34.410	0.018	0.018	0.000	0.000	0.000	0.000
167	A	185	PHE	0	0.010	0.010	36.597	0.007	0.007	0.000	0.000	0.000	0.000
168	A	186	LEU	0	0.002	-0.005	32.835	0.009	0.009	0.000	0.000	0.000	0.000
169	A	187	GLY	0	-0.035	-0.014	37.143	0.006	0.006	0.000	0.000	0.000	0.000
170	A	188	LEU	0	-0.004	-0.003	38.987	0.008	0.008	0.000	0.000	0.000	0.000
171	A	189	LEU	0	-0.001	0.014	38.171	0.007	0.007	0.000	0.000	0.000	0.000
172	A	190	PRO	0	-0.049	-0.040	39.903	0.006	0.006	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.921	-0.947	42.685	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	192	GLN	0	-0.051	-0.008	45.085	0.007	0.007	0.000	0.000	0.000	0.000
175	A	193	PRO	0	-0.012	-0.017	46.385	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.887	-0.931	44.580	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.942	-0.983	45.476	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	196	HIS	0	-0.092	-0.055	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.783	0.913	41.999	0.109	0.109	0.000	0.000	0.000	0.000
180	A	198	GLU	-1	-0.841	-0.921	41.293	-0.131	-0.131	0.000	0.000	0.000	0.000
181	A	199	ASP	-1	-0.736	-0.875	35.133	-0.200	-0.200	0.000	0.000	0.000	0.000
182	A	200	PRO	0	0.025	0.014	36.852	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	201	LEU	0	-0.007	0.012	30.730	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.043	0.016	32.067	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	203	GLU	-1	-0.939	-0.943	32.983	-0.153	-0.153	0.000	0.000	0.000	0.000
186	A	204	TRP	0	0.028	0.011	30.246	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.003	0.003	27.888	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	206	THR	0	-0.032	-0.023	29.699	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	207	TRP	0	-0.006	-0.005	31.412	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	208	THR	0	-0.074	-0.053	28.693	0.004	0.004	0.000	0.000	0.000	0.000
191	A	209	LEU	0	-0.016	-0.008	24.950	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	210	GLU	-1	-0.924	-0.963	28.414	-0.159	-0.159	0.000	0.000	0.000	0.000
193	A	211	LYS	1	0.805	0.907	30.867	0.205	0.205	0.000	0.000	0.000	0.000
194	A	212	TYR	0	-0.032	-0.019	26.397	0.009	0.009	0.000	0.000	0.000	0.000
195	A	213	GLY	0	-0.034	-0.014	26.930	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	214	GLY	0	-0.024	-0.004	24.819	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	215	PRO	0	-0.024	-0.006	22.306	0.025	0.025	0.000	0.000	0.000	0.000
198	A	216	ALA	0	0.009	-0.011	25.431	0.002	0.002	0.000	0.000	0.000	0.000
199	A	217	PHE	0	0.031	0.011	26.672	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	218	ASP	-1	-0.850	-0.918	24.958	-0.278	-0.278	0.000	0.000	0.000	0.000
201	A	219	GLU	-1	-0.735	-0.842	26.653	-0.268	-0.268	0.000	0.000	0.000	0.000
202	A	220	GLU	-1	-0.899	-0.947	19.843	-0.519	-0.519	0.000	0.000	0.000	0.000
203	A	221	VAL	0	-0.053	-0.032	22.259	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	222	VAL	0	-0.015	-0.006	24.295	0.000	0.000	0.000	0.000	0.000	0.000
205	A	223	VAL	0	0.010	-0.010	23.726	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	224	GLY	0	0.041	0.007	20.072	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	225	GLN	0	-0.064	-0.024	15.303	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	226	TRP	0	-0.026	-0.041	11.234	0.036	0.036	0.000	0.000	0.000	0.000
209	A	227	THR	0	-0.017	-0.004	17.971	0.031	0.031	0.000	0.000	0.000	0.000
210	A	228	ILE	0	0.013	0.017	15.166	0.015	0.015	0.000	0.000	0.000	0.000
211	A	229	ASP	-1	-0.775	-0.898	18.853	-0.336	-0.336	0.000	0.000	0.000	0.000
212	A	230	PRO	0	-0.026	-0.004	22.176	0.002	0.002	0.000	0.000	0.000	0.000
213	A	231	ALA	0	-0.036	-0.009	23.189	0.034	0.034	0.000	0.000	0.000	0.000
214	A	232	PRO	0	0.017	0.004	25.741	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	233	ALA	0	0.053	0.011	26.151	0.008	0.008	0.000	0.000	0.000	0.000
216	A	234	ALA	0	-0.002	0.010	27.697	0.005	0.005	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.045	-0.024	30.168	0.014	0.014	0.000	0.000	0.000	0.000
218	A	236	ARG	1	0.765	0.891	23.080	0.382	0.382	0.000	0.000	0.000	0.000
219	A	237	LEU	0	-0.066	-0.033	29.596	0.025	0.025	0.000	0.000	0.000	0.000
220	A	238	ASP	-1	-0.869	-0.940	29.397	-0.251	-0.251	0.000	0.000	0.000	0.000
221	A	239	THR	0	-0.008	-0.002	27.393	0.000	0.000	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.003	0.007	27.630	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	241	LEU	0	-0.014	0.010	23.278	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	242	LYS	1	0.954	0.972	16.398	0.576	0.576	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.006	0.004	19.767	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	244	VAL	0	-0.040	-0.020	14.737	0.010	0.010	0.000	0.000	0.000	0.000
227	A	245	GLY	0	0.048	0.018	18.042	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	246	MET	0	-0.028	-0.016	17.510	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.937	0.982	19.462	0.352	0.352	0.000	0.000	0.000	0.000
230	A	248	TYR	0	-0.021	-0.045	20.600	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	249	VAL	0	-0.030	-0.037	19.993	0.029	0.029	0.000	0.000	0.000	0.000
232	A	250	ASP	-1	-0.798	-0.863	23.017	-0.279	-0.279	0.000	0.000	0.000	0.000
233	A	251	TYR	0	-0.035	-0.018	23.740	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.018	-0.016	25.722	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	253	GLY	0	0.067	0.042	28.014	0.017	0.017	0.000	0.000	0.000	0.000
236	A	254	PRO	0	-0.033	-0.026	29.434	0.002	0.002	0.000	0.000	0.000	0.000
237	A	255	SER	0	-0.004	0.004	29.844	0.005	0.005	0.000	0.000	0.000	0.000
238	A	256	VAL	0	-0.017	-0.015	31.580	0.003	0.003	0.000	0.000	0.000	0.000
239	A	257	VAL	0	0.022	0.008	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	258	PRO	0	0.006	0.000	35.701	0.007	0.007	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.897	-0.953	39.464	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	260	TRP	0	0.022	-0.006	41.453	0.001	0.001	0.000	0.000	0.000	0.000
243	A	261	LEU	0	-0.062	-0.018	37.099	0.000	0.000	0.000	0.000	0.000	0.000
244	A	262	HIS	0	-0.096	-0.048	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	263	ASP	-1	-0.942	-0.951	39.237	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	264	GLU	-1	-0.976	-0.994	41.225	-0.069	-0.069	0.000	0.000	0.000	0.000
247	A	265	PRO	0	-0.079	-0.038	41.353	0.003	0.003	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.903	-0.944	44.351	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.874	0.945	47.568	0.066	0.066	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.776	0.866	45.617	0.070	0.070	0.000	0.000	0.000	0.000
251	A	269	ARG	1	0.878	0.931	40.789	0.089	0.089	0.000	0.000	0.000	0.000
252	A	270	VAL	0	0.006	-0.001	43.024	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	271	CYS	0	0.001	0.009	39.274	0.002	0.002	0.000	0.000	0.000	0.000
254	A	272	LEU	0	0.000	0.018	41.613	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	273	THR	0	-0.008	-0.005	38.097	0.001	0.001	0.000	0.000	0.000	0.000
256	A	274	LEU	0	0.063	0.034	40.352	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	285	GLN	0	0.006	-0.019	47.598	0.003	0.003	0.000	0.000	0.000	0.000
258	A	286	VAL	0	-0.006	0.001	49.367	0.002	0.002	0.000	0.000	0.000	0.000
259	A	287	SER	0	-0.008	-0.015	52.325	0.003	0.003	0.000	0.000	0.000	0.000
260	A	288	ILE	0	-0.037	-0.023	53.957	0.002	0.002	0.000	0.000	0.000	0.000
261	A	289	GLU	-1	-0.780	-0.875	48.564	-0.097	-0.097	0.000	0.000	0.000	0.000
262	A	290	GLU	-1	-0.827	-0.926	52.279	-0.066	-0.066	0.000	0.000	0.000	0.000
263	A	291	LEU	0	-0.042	-0.005	48.924	0.002	0.002	0.000	0.000	0.000	0.000
264	A	292	LEU	0	0.002	-0.012	49.249	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	293	GLY	0	0.038	0.016	52.319	0.001	0.001	0.000	0.000	0.000	0.000
266	A	294	ALA	0	-0.033	-0.004	53.379	0.002	0.002	0.000	0.000	0.000	0.000
267	A	295	VAL	0	-0.014	-0.023	48.621	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	296	GLY	0	0.060	0.043	51.766	0.000	0.000	0.000	0.000	0.000	0.000
269	A	297	ASP	-1	-0.929	-0.963	54.451	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	298	VAL	0	-0.044	-0.024	49.956	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	ASP	-1	-0.813	-0.878	52.250	-0.066	-0.066	0.000	0.000	0.000	0.000
272	A	300	ALA	0	-0.071	-0.050	47.693	0.000	0.000	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.790	-0.871	45.826	-0.072	-0.072	0.000	0.000	0.000	0.000
274	A	302	ILE	0	0.021	0.011	46.541	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	303	ILE	0	0.000	0.003	41.871	0.002	0.002	0.000	0.000	0.000	0.000
276	A	304	ALA	0	0.024	0.007	44.234	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	305	THR	0	-0.038	-0.024	39.028	0.004	0.004	0.000	0.000	0.000	0.000
278	A	306	PHE	0	0.018	-0.003	42.361	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	307	ASP	-1	-0.833	-0.923	43.869	-0.102	-0.102	0.000	0.000	0.000	0.000
280	A	308	ALA	0	-0.023	-0.031	46.333	0.002	0.002	0.000	0.000	0.000	0.000
281	A	309	GLN	0	-0.087	-0.045	48.717	0.003	0.003	0.000	0.000	0.000	0.000
282	A	310	GLN	0	-0.025	-0.022	45.835	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	311	LEU	0	0.009	-0.004	49.212	0.001	0.001	0.000	0.000	0.000	0.000
284	A	312	GLU	-1	-0.890	-0.921	52.150	-0.070	-0.070	0.000	0.000	0.000	0.000
285	A	313	GLY	0	-0.035	-0.016	54.893	0.003	0.003	0.000	0.000	0.000	0.000
286	A	314	VAL	0	-0.044	-0.013	53.223	0.002	0.002	0.000	0.000	0.000	0.000
287	A	315	ALA	0	0.000	-0.011	56.208	0.001	0.001	0.000	0.000	0.000	0.000
288	A	316	ASN	0	-0.159	-0.097	58.744	0.003	0.003	0.000	0.000	0.000	0.000
289	A	317	ILE	0	0.017	0.025	54.866	0.001	0.001	0.000	0.000	0.000	0.000
290	A	318	PRO	0	-0.041	-0.015	53.892	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	319	ASP	-1	-0.896	-0.943	54.757	-0.053	-0.053	0.000	0.000	0.000	0.000
292	A	320	ASN	0	-0.086	-0.047	52.306	0.000	0.000	0.000	0.000	0.000	0.000
293	A	321	VAL	0	-0.009	0.003	49.622	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	322	ARG	1	0.846	0.911	46.170	0.075	0.075	0.000	0.000	0.000	0.000
295	A	323	THR	0	0.009	0.009	46.613	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	324	VAL	0	-0.067	-0.039	42.842	0.004	0.004	0.000	0.000	0.000	0.000
297	A	325	GLY	0	0.070	0.040	43.025	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	326	PHE	0	-0.055	-0.029	37.818	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	327	VAL	0	-0.002	0.008	37.309	0.003	0.003	0.000	0.000	0.000	0.000
300	A	328	PRO	0	-0.001	-0.009	32.077	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	329	MET	0	0.050	0.030	32.358	0.005	0.005	0.000	0.000	0.000	0.000
302	A	330	HIS	0	-0.056	-0.055	28.885	0.016	0.016	0.000	0.000	0.000	0.000
303	A	331	ALA	0	-0.013	-0.001	30.935	0.001	0.001	0.000	0.000	0.000	0.000
304	A	332	LEU	0	0.024	0.013	33.448	0.008	0.008	0.000	0.000	0.000	0.000
305	A	333	LEU	0	0.054	0.023	33.693	0.007	0.007	0.000	0.000	0.000	0.000
306	A	334	PRO	0	-0.044	-0.019	31.912	0.005	0.005	0.000	0.000	0.000	0.000
307	A	335	THR	0	-0.049	-0.012	34.651	0.010	0.010	0.000	0.000	0.000	0.000
308	A	336	CYS	0	-0.049	-0.023	38.066	0.008	0.008	0.000	0.000	0.000	0.000
309	A	337	ALA	0	-0.007	-0.011	39.150	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	338	ALA	0	-0.017	-0.013	40.860	0.000	0.000	0.000	0.000	0.000	0.000
311	A	339	THR	0	-0.057	-0.035	37.477	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	340	VAL	0	0.012	0.007	40.865	0.000	0.000	0.000	0.000	0.000	0.000
313	A	341	HIS	0	-0.021	-0.015	35.793	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	342	HIS	0	0.112	0.063	35.589	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	343	GLY	0	0.028	0.005	37.265	0.001	0.001	0.000	0.000	0.000	0.000
316	A	344	GLY	0	0.003	-0.001	34.552	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	345	PRO	0	0.003	-0.011	29.023	0.003	0.003	0.000	0.000	0.000	0.000
318	A	346	GLY	0	0.057	0.040	29.113	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	347	SER	0	-0.004	0.000	30.143	0.002	0.002	0.000	0.000	0.000	0.000
320	A	348	TRP	0	0.052	0.027	29.738	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	349	HIS	0	-0.012	-0.026	27.260	0.012	0.012	0.000	0.000	0.000	0.000
322	A	350	THR	0	0.011	-0.007	29.398	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	351	ALA	0	0.000	0.010	30.308	0.011	0.011	0.000	0.000	0.000	0.000
324	A	352	ALA	0	-0.009	0.006	30.488	0.008	0.008	0.000	0.000	0.000	0.000
325	A	353	ILE	0	0.016	0.007	25.277	0.007	0.007	0.000	0.000	0.000	0.000
326	A	354	HIS	0	-0.073	-0.051	29.037	0.007	0.007	0.000	0.000	0.000	0.000
327	A	355	GLY	0	-0.033	0.001	31.881	0.013	0.013	0.000	0.000	0.000	0.000
328	A	356	VAL	0	-0.041	-0.009	34.294	0.011	0.011	0.000	0.000	0.000	0.000
329	A	357	PRO	0	-0.023	-0.020	36.912	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	358	GLN	0	0.029	0.016	34.179	0.003	0.003	0.000	0.000	0.000	0.000
331	A	359	VAL	0	-0.007	-0.001	39.924	0.003	0.003	0.000	0.000	0.000	0.000
332	A	360	ILE	0	-0.014	-0.003	37.707	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	361	LEU	0	-0.013	-0.007	41.725	0.006	0.006	0.000	0.000	0.000	0.000
334	A	362	PRO	0	-0.010	0.011	40.684	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	363	ASP	-1	-0.907	-0.972	41.435	-0.141	-0.141	0.000	0.000	0.000	0.000
336	A	364	GLY	0	0.027	0.019	40.226	0.002	0.002	0.000	0.000	0.000	0.000
337	A	365	TRP	0	0.029	0.008	36.063	0.001	0.001	0.000	0.000	0.000	0.000
338	A	366	ASP	-1	-0.920	-0.965	34.084	-0.213	-0.213	0.000	0.000	0.000	0.000
339	A	367	THR	0	0.022	0.009	36.100	0.000	0.000	0.000	0.000	0.000	0.000
340	A	368	GLY	0	0.063	0.030	37.604	0.003	0.003	0.000	0.000	0.000	0.000
341	A	369	VAL	0	-0.019	-0.009	35.498	0.003	0.003	0.000	0.000	0.000	0.000
342	A	370	ARG	1	0.893	0.951	29.079	0.260	0.260	0.000	0.000	0.000	0.000
343	A	371	ALA	0	0.005	-0.002	35.813	0.002	0.002	0.000	0.000	0.000	0.000
344	A	372	GLN	0	0.018	0.010	39.108	0.005	0.005	0.000	0.000	0.000	0.000
345	A	373	ARG	1	0.872	0.935	32.843	0.202	0.202	0.000	0.000	0.000	0.000
346	A	374	THR	0	-0.007	-0.022	36.084	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	375	GLN	0	-0.029	0.003	37.486	0.010	0.010	0.000	0.000	0.000	0.000
348	A	376	GLU	-1	-0.902	-0.969	39.085	-0.149	-0.149	0.000	0.000	0.000	0.000
349	A	377	PHE	0	-0.013	-0.007	33.866	0.005	0.005	0.000	0.000	0.000	0.000
350	A	378	GLY	0	0.011	0.002	38.498	0.003	0.003	0.000	0.000	0.000	0.000
351	A	379	ALA	0	-0.051	-0.026	36.979	0.004	0.004	0.000	0.000	0.000	0.000
352	A	380	GLY	0	0.028	0.000	39.022	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	381	ILE	0	-0.073	-0.033	41.138	0.004	0.004	0.000	0.000	0.000	0.000
354	A	382	ALA	0	-0.002	0.004	42.281	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	383	LEU	0	-0.033	-0.016	44.003	0.006	0.006	0.000	0.000	0.000	0.000
356	A	384	PRO	0	0.049	0.020	45.757	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	385	VAL	0	0.018	0.014	45.959	0.007	0.007	0.000	0.000	0.000	0.000
358	A	386	PRO	0	-0.036	-0.033	47.544	0.004	0.004	0.000	0.000	0.000	0.000
359	A	387	GLU	-1	-0.951	-0.972	50.412	-0.094	-0.094	0.000	0.000	0.000	0.000
360	A	388	LEU	0	-0.054	-0.013	48.073	0.003	0.003	0.000	0.000	0.000	0.000
361	A	389	THR	0	-0.023	-0.009	51.428	0.004	0.004	0.000	0.000	0.000	0.000
362	A	390	PRO	0	0.021	-0.013	53.435	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	391	ASP	-1	-0.808	-0.900	53.734	-0.070	-0.070	0.000	0.000	0.000	0.000
364	A	392	GLN	0	0.042	0.031	51.467	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	393	LEU	0	0.021	0.032	47.366	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	394	ARG	1	0.749	0.856	50.014	0.066	0.066	0.000	0.000	0.000	0.000
367	A	395	GLU	-1	-0.811	-0.884	51.825	-0.071	-0.071	0.000	0.000	0.000	0.000
368	A	396	SER	0	-0.047	-0.034	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	397	VAL	0	0.015	-0.001	46.434	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	398	LYS	1	0.777	0.880	47.897	0.068	0.068	0.000	0.000	0.000	0.000
371	A	399	ARG	1	0.828	0.906	48.002	0.091	0.091	0.000	0.000	0.000	0.000
372	A	400	VAL	0	-0.007	-0.008	43.613	0.001	0.001	0.000	0.000	0.000	0.000
373	A	401	LEU	0	0.004	0.008	44.854	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	402	ASP	-1	-0.782	-0.883	46.839	-0.068	-0.068	0.000	0.000	0.000	0.000
375	A	403	ASP	-1	-0.821	-0.896	47.192	-0.087	-0.087	0.000	0.000	0.000	0.000
376	A	404	PRO	0	-0.033	-0.022	45.034	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	405	ALA	0	-0.017	-0.006	43.436	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	406	HIS	0	0.061	0.031	41.914	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	407	ARG	1	0.878	0.940	39.996	0.083	0.083	0.000	0.000	0.000	0.000
380	A	408	ALA	0	-0.004	-0.006	38.707	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	409	GLY	0	-0.004	-0.007	37.914	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	410	ALA	0	0.040	0.009	35.693	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	411	ALA	0	-0.002	-0.002	34.134	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	412	ARG	1	0.799	0.924	33.119	0.129	0.129	0.000	0.000	0.000	0.000
385	A	413	MET	0	-0.024	0.009	31.584	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	414	ARG	1	0.923	0.968	29.740	0.146	0.146	0.000	0.000	0.000	0.000
387	A	415	ASP	-1	-0.913	-0.978	28.396	-0.174	-0.174	0.000	0.000	0.000	0.000
388	A	416	ASP	-1	-0.925	-0.963	27.730	-0.231	-0.231	0.000	0.000	0.000	0.000
389	A	417	MET	0	-0.076	-0.039	25.247	-0.016	-0.016	0.000	0.000	0.000	0.000
390	A	418	LEU	0	-0.092	-0.052	23.885	-0.029	-0.029	0.000	0.000	0.000	0.000
391	A	419	ALA	0	-0.032	-0.001	23.629	0.001	0.001	0.000	0.000	0.000	0.000
392	A	420	GLU	-1	-0.810	-0.879	20.873	-0.444	-0.444	0.000	0.000	0.000	0.000
393	A	421	PRO	0	0.001	0.018	15.595	0.017	0.017	0.000	0.000	0.000	0.000
394	A	422	SER	0	-0.050	-0.064	15.842	-0.025	-0.025	0.000	0.000	0.000	0.000
395	A	423	PRO	0	0.037	-0.012	14.977	-0.109	-0.109	0.000	0.000	0.000	0.000
396	A	424	ALA	0	-0.005	-0.005	11.882	-0.176	-0.176	0.000	0.000	0.000	0.000
397	A	425	GLU	-1	-0.838	-0.877	10.474	-0.756	-0.756	0.000	0.000	0.000	0.000
398	A	426	VAL	0	0.005	-0.004	10.976	-0.269	-0.269	0.000	0.000	0.000	0.000
399	A	427	VAL	0	-0.015	0.006	6.932	-0.151	-0.151	0.000	0.000	0.000	0.000
400	A	428	GLY	0	0.031	0.022	6.572	-0.719	-0.719	0.000	0.000	0.000	0.000
401	A	429	ILE	0	0.028	0.012	7.311	-0.267	-0.267	0.000	0.000	0.000	0.000
402	A	430	CYS	0	-0.062	-0.028	9.752	0.261	0.261	0.000	0.000	0.000	0.000
403	A	431	GLU	-1	-0.797	-0.895	1.749	-42.207	-45.520	18.406	-9.165	-5.928	-0.111
404	A	432	GLU	-1	-0.966	-0.987	5.973	-0.649	-0.649	0.000	0.000	0.000	0.000
405	A	433	LEU	0	-0.066	-0.034	7.343	0.496	0.496	0.000	0.000	0.000	0.000
406	A	434	ALA	0	-0.039	-0.013	7.281	0.295	0.295	0.000	0.000	0.000	0.000
407	A	435	ALA	0	-0.035	-0.003	6.070	0.290	0.290	0.000	0.000	0.000	0.000
408	A	436	GLY	0	-0.068	-0.034	8.046	0.328	0.328	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:SER)