FMO DATABASE

FMODB ID: 53YLZ

Calculation Name: 2RAD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RAD

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BN2

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7322647.10488
FMO2-HF: Nuclear repulsion	7164072.290433
FMO2-HF: Total energy	-158574.814447
FMO2-MP2: Total energy	-159044.901785

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:40:ASN)

Summations of interaction energy for fragment #1(A:40: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.
-2.232	0.541	0.064	-1.073	-1.764	0.005

Interaction energy analysis for fragmet #1(A:40:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.021

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	42	ILE	0	-0.023	-0.002	3.837	0.136	1.944	-0.008	-0.816	-0.985	0.004
4	A	43	ALA	0	0.107	0.066	4.317	-0.745	-0.573	-0.001	-0.013	-0.158	0.000
5	A	44	LYS	1	0.991	0.978	5.666	-0.446	-0.446	0.000	0.000	0.000	0.000
6	A	45	TRP	0	0.055	0.018	8.407	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	46	LEU	0	0.054	0.021	5.961	0.009	0.009	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.819	-0.908	9.716	0.822	0.822	0.000	0.000	0.000	0.000
9	A	48	ALA	0	-0.090	-0.042	11.920	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	49	HIS	0	0.019	0.006	13.168	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	50	ALA	0	0.005	0.021	13.620	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	51	LYN	0	-0.001	0.023	15.307	0.010	0.010	0.000	0.000	0.000	0.000
13	A	52	PRO	0	-0.005	-0.011	18.812	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	53	LEU	0	-0.004	-0.007	19.659	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	54	LYS	1	0.929	0.976	22.067	-0.126	-0.126	0.000	0.000	0.000	0.000
16	A	55	THR	0	0.013	-0.010	24.672	0.001	0.001	0.000	0.000	0.000	0.000
17	A	56	THR	0	0.094	0.052	23.872	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	57	ASN	0	0.022	0.024	25.864	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	58	PRO	0	0.082	0.025	29.696	0.001	0.001	0.000	0.000	0.000	0.000
20	A	59	THR	0	-0.042	0.002	31.968	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	60	ALA	0	0.017	0.010	30.486	0.004	0.004	0.000	0.000	0.000	0.000
22	A	61	SER	0	-0.021	-0.022	30.145	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	62	LEU	0	0.030	0.015	29.676	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	63	ASN	0	0.042	0.001	29.793	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	64	ASP	-1	-0.807	-0.874	24.463	0.124	0.124	0.000	0.000	0.000	0.000
26	A	65	LEU	0	0.037	0.011	24.365	0.004	0.004	0.000	0.000	0.000	0.000
27	A	66	LYS	1	0.894	0.952	26.270	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	67	PRO	0	-0.056	-0.026	22.839	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	68	LEU	0	0.054	0.030	23.149	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	69	LYS	1	0.974	0.991	25.522	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	70	ASN	0	0.010	-0.025	27.013	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	71	MET	0	-0.024	0.031	20.338	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	72	VAL	0	0.031	0.007	24.536	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	73	GLY	0	0.001	0.013	26.654	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	74	SER	0	-0.027	-0.024	28.978	0.004	0.004	0.000	0.000	0.000	0.000
36	A	75	ALA	0	-0.010	0.012	28.986	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	76	SER	0	0.001	0.006	31.140	0.002	0.002	0.000	0.000	0.000	0.000
38	A	77	ILE	0	0.017	0.017	31.494	0.002	0.002	0.000	0.000	0.000	0.000
39	A	78	VAL	0	-0.033	-0.025	26.777	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	79	GLY	0	0.017	0.033	26.672	0.002	0.002	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.017	-0.019	24.239	0.004	0.004	0.000	0.000	0.000	0.000
42	A	81	GLY	0	0.048	0.008	23.674	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	82	GLU	-1	-0.800	-0.876	22.963	0.049	0.049	0.000	0.000	0.000	0.000
44	A	83	ALA	0	-0.008	-0.005	19.138	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	84	THR	0	0.046	0.017	20.902	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	85	HIS	1	0.786	0.868	23.730	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	86	GLY	0	0.079	0.041	26.316	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	87	ALA	0	0.027	0.030	24.013	0.002	0.002	0.000	0.000	0.000	0.000
49	A	88	HIS	0	-0.059	-0.048	25.946	0.001	0.001	0.000	0.000	0.000	0.000
50	A	89	GLU	-1	-0.756	-0.859	23.376	0.112	0.112	0.000	0.000	0.000	0.000
51	A	90	VAL	0	-0.030	-0.008	21.659	0.003	0.003	0.000	0.000	0.000	0.000
52	A	91	PHE	0	0.024	0.015	24.254	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	92	THR	0	0.025	-0.008	27.583	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	93	MET	0	-0.007	0.014	21.890	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.774	0.886	24.866	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	95	HIS	0	0.021	-0.001	26.780	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	96	ARG	1	0.761	0.871	25.909	-0.114	-0.114	0.000	0.000	0.000	0.000
58	A	97	ILE	0	0.023	0.009	23.566	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	98	VAL	0	0.029	0.030	28.194	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	99	LYS	1	0.836	0.920	31.427	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	100	TYR	0	-0.030	-0.044	29.210	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.029	-0.025	28.122	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	102	VAL	0	-0.024	0.000	31.956	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	103	SER	0	-0.018	-0.007	35.123	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	104	GLU	-1	-0.848	-0.901	32.761	0.063	0.063	0.000	0.000	0.000	0.000
66	A	105	LYS	1	0.774	0.910	30.238	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	106	GLY	0	0.043	0.037	34.205	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	107	PHE	0	-0.033	-0.018	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	108	THR	0	0.018	-0.002	36.141	0.002	0.002	0.000	0.000	0.000	0.000
70	A	109	ASN	0	-0.005	0.011	37.335	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	110	LEU	0	0.003	-0.005	32.584	0.002	0.002	0.000	0.000	0.000	0.000
72	A	111	VAL	0	0.019	0.014	34.439	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	112	LEU	0	0.040	0.010	33.106	0.002	0.002	0.000	0.000	0.000	0.000
74	A	113	GLU	-1	-0.818	-0.900	29.646	0.004	0.004	0.000	0.000	0.000	0.000
75	A	114	GLU	-1	-0.752	-0.854	33.509	0.011	0.011	0.000	0.000	0.000	0.000
76	A	115	GLY	0	0.006	0.006	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	116	TRP	0	0.017	-0.013	40.161	0.002	0.002	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.751	-0.882	41.963	0.002	0.002	0.000	0.000	0.000	0.000
79	A	118	ARG	1	0.876	0.951	40.967	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	119	ALA	0	0.022	-0.005	40.424	0.002	0.002	0.000	0.000	0.000	0.000
81	A	120	LEU	0	-0.018	0.011	42.346	0.002	0.002	0.000	0.000	0.000	0.000
82	A	121	GLU	-1	-0.832	-0.903	45.660	0.013	0.013	0.000	0.000	0.000	0.000
83	A	122	LEU	0	-0.052	-0.022	39.557	0.002	0.002	0.000	0.000	0.000	0.000
84	A	123	ASP	-1	-0.791	-0.866	43.443	0.017	0.017	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.895	0.924	44.449	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	125	TYR	0	-0.017	0.006	42.897	0.000	0.000	0.000	0.000	0.000	0.000
87	A	126	VAL	0	-0.011	-0.004	40.755	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	LEU	0	-0.013	0.007	44.124	0.001	0.001	0.000	0.000	0.000	0.000
89	A	128	THR	0	-0.067	-0.059	47.236	0.000	0.000	0.000	0.000	0.000	0.000
90	A	129	GLY	0	-0.009	-0.003	47.879	0.000	0.000	0.000	0.000	0.000	0.000
91	A	130	LYS	1	0.907	0.960	48.931	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	131	GLY	0	0.035	0.010	49.080	0.000	0.000	0.000	0.000	0.000	0.000
93	A	132	ASN	0	0.036	0.015	46.275	0.003	0.003	0.000	0.000	0.000	0.000
94	A	133	PRO	0	0.081	0.032	42.164	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	134	SER	0	-0.016	-0.001	41.639	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	135	GLN	0	-0.017	-0.007	42.712	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	136	HIS	0	-0.018	-0.018	43.828	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	137	LEU	0	-0.021	0.015	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	138	THR	0	-0.020	-0.049	36.568	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	139	PRO	0	-0.019	-0.023	37.553	0.003	0.003	0.000	0.000	0.000	0.000
101	A	140	VAL	0	0.019	0.013	31.773	0.002	0.002	0.000	0.000	0.000	0.000
102	A	141	PHE	0	-0.028	-0.014	30.592	0.004	0.004	0.000	0.000	0.000	0.000
103	A	142	LYS	1	0.792	0.910	34.871	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	143	THR	0	-0.024	-0.046	32.646	0.000	0.000	0.000	0.000	0.000	0.000
105	A	144	LYS	1	0.950	0.953	35.624	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	145	GLU	-1	-0.709	-0.822	30.573	0.058	0.058	0.000	0.000	0.000	0.000
107	A	146	MET	0	-0.023	-0.001	32.806	0.002	0.002	0.000	0.000	0.000	0.000
108	A	147	LEU	0	-0.028	-0.017	35.214	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	148	ASP	-1	-0.913	-0.949	35.308	0.054	0.054	0.000	0.000	0.000	0.000
110	A	149	LEU	0	-0.063	-0.030	32.756	0.000	0.000	0.000	0.000	0.000	0.000
111	A	150	LEU	0	0.013	-0.006	35.707	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	151	ASP	-1	-0.748	-0.830	39.048	0.035	0.035	0.000	0.000	0.000	0.000
113	A	152	TRP	0	0.025	-0.005	36.074	0.001	0.001	0.000	0.000	0.000	0.000
114	A	153	ILE	0	0.011	-0.004	36.258	0.000	0.000	0.000	0.000	0.000	0.000
115	A	154	ARG	1	0.885	0.935	40.043	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	155	GLN	0	-0.101	-0.052	41.652	0.001	0.001	0.000	0.000	0.000	0.000
117	A	156	TYR	0	-0.055	-0.013	40.471	0.000	0.000	0.000	0.000	0.000	0.000
118	A	157	ASN	0	0.017	-0.024	42.618	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	158	ALA	0	0.014	0.031	45.028	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	159	ASN	0	0.007	0.009	45.316	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	160	PRO	0	0.053	0.013	47.788	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	161	LYN	0	0.009	0.035	47.262	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	162	HIS	0	-0.009	-0.006	42.408	0.001	0.001	0.000	0.000	0.000	0.000
124	A	163	LYS	1	0.861	0.896	45.962	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	164	SER	0	-0.020	0.006	43.319	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.823	0.911	43.433	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	166	VAL	0	-0.008	-0.009	38.228	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.838	0.907	41.152	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	168	VAL	0	-0.019	-0.024	38.559	0.002	0.002	0.000	0.000	0.000	0.000
130	A	169	ILE	0	-0.003	0.006	38.814	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	170	GLY	0	0.023	0.029	37.831	0.002	0.002	0.000	0.000	0.000	0.000
132	A	171	MET	0	-0.025	-0.026	31.005	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	172	ASP	-1	-0.761	-0.853	35.511	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	173	ILE	0	0.009	-0.004	37.623	0.002	0.002	0.000	0.000	0.000	0.000
135	A	174	GLN	0	-0.051	-0.047	35.745	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.007	-0.010	41.001	0.000	0.000	0.000	0.000	0.000	0.000
137	A	176	VAL	0	-0.049	-0.011	44.521	0.001	0.001	0.000	0.000	0.000	0.000
138	A	177	ASN	0	0.029	0.005	46.771	0.000	0.000	0.000	0.000	0.000	0.000
139	A	178	GLU	-1	-0.837	-0.944	49.455	0.000	0.000	0.000	0.000	0.000	0.000
140	A	179	ASN	0	-0.042	-0.003	48.678	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	VAL	0	0.008	0.008	47.328	0.000	0.000	0.000	0.000	0.000	0.000
142	A	181	TYR	0	0.031	-0.007	50.439	0.000	0.000	0.000	0.000	0.000	0.000
143	A	182	ASN	0	0.004	-0.011	53.868	0.000	0.000	0.000	0.000	0.000	0.000
144	A	183	ASN	0	-0.038	-0.020	51.468	0.001	0.001	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.007	-0.005	51.855	0.000	0.000	0.000	0.000	0.000	0.000
146	A	185	ILE	0	-0.036	-0.018	55.497	0.000	0.000	0.000	0.000	0.000	0.000
147	A	186	GLU	-1	-0.832	-0.909	57.897	0.003	0.003	0.000	0.000	0.000	0.000
148	A	187	TYR	0	0.014	0.003	56.716	0.000	0.000	0.000	0.000	0.000	0.000
149	A	188	ILE	0	-0.046	-0.009	58.103	0.000	0.000	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.799	0.868	61.269	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	190	ALA	0	0.019	0.013	61.461	0.000	0.000	0.000	0.000	0.000	0.000
152	A	191	ASN	0	-0.029	-0.013	60.046	0.000	0.000	0.000	0.000	0.000	0.000
153	A	192	ASN	0	-0.003	-0.014	63.390	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	193	SER	0	0.082	0.061	65.163	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	194	LYS	1	0.888	0.952	66.416	0.004	0.004	0.000	0.000	0.000	0.000
156	A	195	LEU	0	0.011	-0.001	62.420	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	196	LEU	0	0.031	0.029	62.534	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	197	PRO	0	0.013	0.000	64.141	0.000	0.000	0.000	0.000	0.000	0.000
159	A	198	ARG	1	0.887	0.951	61.371	0.008	0.008	0.000	0.000	0.000	0.000
160	A	199	VAL	0	-0.002	-0.007	58.500	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	200	GLU	-1	-0.880	-0.966	60.164	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	201	GLU	-1	-0.866	-0.914	61.837	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.817	0.873	58.342	0.010	0.010	0.000	0.000	0.000	0.000
164	A	203	ILE	0	0.014	0.020	55.898	0.000	0.000	0.000	0.000	0.000	0.000
165	A	204	LYS	1	0.866	0.943	57.288	0.006	0.006	0.000	0.000	0.000	0.000
166	A	205	GLY	0	-0.026	-0.013	58.997	0.000	0.000	0.000	0.000	0.000	0.000
167	A	206	LEU	0	-0.011	-0.009	52.763	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	207	ILE	0	0.027	0.018	53.740	0.000	0.000	0.000	0.000	0.000	0.000
169	A	208	PRO	0	-0.028	-0.015	53.077	0.000	0.000	0.000	0.000	0.000	0.000
170	A	209	VAL	0	0.004	0.000	52.594	0.000	0.000	0.000	0.000	0.000	0.000
171	A	210	THR	0	0.039	0.028	48.711	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	211	LYS	1	0.802	0.904	48.035	0.008	0.008	0.000	0.000	0.000	0.000
173	A	212	ASP	-1	-0.792	-0.879	45.512	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	213	MET	0	0.028	0.008	38.722	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	214	ASN	0	0.021	0.028	44.051	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	215	THR	0	-0.068	-0.056	46.491	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	216	PHE	0	-0.012	-0.005	47.449	0.000	0.000	0.000	0.000	0.000	0.000
178	A	217	GLU	-1	-0.880	-0.958	43.868	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	218	SER	0	-0.086	-0.032	47.284	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	219	LEU	0	-0.021	0.000	50.290	0.001	0.001	0.000	0.000	0.000	0.000
181	A	220	THR	0	0.018	-0.020	52.926	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	221	LYS	1	0.843	0.927	53.414	0.021	0.021	0.000	0.000	0.000	0.000
183	A	222	GLU	-1	-0.808	-0.902	55.469	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	223	GLU	-1	-0.841	-0.927	49.652	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	224	LYS	1	0.904	0.953	50.492	0.027	0.027	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.935	-0.987	52.418	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	226	LYS	1	0.940	0.992	54.848	0.013	0.013	0.000	0.000	0.000	0.000
188	A	227	TYR	0	0.055	0.023	52.948	0.001	0.001	0.000	0.000	0.000	0.000
189	A	228	VAL	0	0.047	0.027	49.460	0.001	0.001	0.000	0.000	0.000	0.000
190	A	229	LEU	0	0.008	-0.009	51.991	0.001	0.001	0.000	0.000	0.000	0.000
191	A	230	ASP	-1	-0.793	-0.880	54.777	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	231	ALA	0	0.006	0.010	51.096	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	LYS	1	0.981	0.995	49.145	0.020	0.020	0.000	0.000	0.000	0.000
194	A	233	THR	0	-0.056	-0.024	53.494	0.001	0.001	0.000	0.000	0.000	0.000
195	A	234	ILE	0	-0.039	-0.017	54.603	0.001	0.001	0.000	0.000	0.000	0.000
196	A	235	SER	0	-0.039	-0.034	50.622	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	ALA	0	-0.026	-0.025	53.713	0.000	0.000	0.000	0.000	0.000	0.000
198	A	237	LEU	0	0.013	0.015	56.214	0.001	0.001	0.000	0.000	0.000	0.000
199	A	238	LEU	0	-0.026	-0.023	54.205	0.001	0.001	0.000	0.000	0.000	0.000
200	A	239	GLU	-1	-0.815	-0.875	53.994	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	240	GLU	-1	-0.862	-0.925	56.993	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	241	ASN	0	-0.056	-0.036	60.672	0.000	0.000	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.914	0.954	53.216	0.007	0.007	0.000	0.000	0.000	0.000
204	A	243	SER	0	-0.066	-0.042	59.084	0.001	0.001	0.000	0.000	0.000	0.000
205	A	244	TYR	0	-0.055	-0.030	61.836	0.001	0.001	0.000	0.000	0.000	0.000
206	A	245	LEU	0	0.001	0.014	58.938	0.001	0.001	0.000	0.000	0.000	0.000
207	A	246	ASN	0	0.048	0.028	58.684	0.000	0.000	0.000	0.000	0.000	0.000
208	A	247	GLY	0	0.100	0.054	56.740	0.000	0.000	0.000	0.000	0.000	0.000
209	A	248	LYS	1	0.901	0.937	54.624	0.001	0.001	0.000	0.000	0.000	0.000
210	A	249	SER	0	-0.083	-0.023	54.117	0.001	0.001	0.000	0.000	0.000	0.000
211	A	250	LYS	1	0.997	0.966	50.933	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	251	GLU	-1	-0.892	-0.946	51.026	0.005	0.005	0.000	0.000	0.000	0.000
213	A	252	PHE	0	0.030	0.025	53.051	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	253	ALA	0	-0.018	-0.002	48.946	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	254	TRP	0	-0.015	-0.018	44.711	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	255	ILE	0	0.006	0.015	49.274	0.000	0.000	0.000	0.000	0.000	0.000
217	A	256	LYS	1	0.863	0.931	50.296	0.007	0.007	0.000	0.000	0.000	0.000
218	A	257	GLN	0	-0.003	0.006	42.729	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	258	ASN	0	0.020	-0.001	46.870	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	259	ALA	0	0.036	0.011	48.544	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	260	ARG	1	0.904	0.949	42.465	0.011	0.011	0.000	0.000	0.000	0.000
222	A	261	ILE	0	-0.048	0.002	42.891	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	262	ILE	0	-0.008	-0.005	45.636	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	263	GLU	-1	-0.864	-0.923	47.284	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	264	GLN	0	-0.019	-0.024	41.223	0.000	0.000	0.000	0.000	0.000	0.000
226	A	265	PHE	0	0.002	0.002	43.673	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	266	THR	0	-0.014	-0.003	44.655	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	267	THR	0	-0.093	-0.048	43.669	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	268	MET	0	-0.086	-0.035	39.771	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	269	LEU	0	0.009	0.018	42.167	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	270	ALA	0	0.044	0.032	44.372	0.001	0.001	0.000	0.000	0.000	0.000
232	A	271	THR	0	-0.023	-0.028	44.630	0.001	0.001	0.000	0.000	0.000	0.000
233	A	272	PRO	0	-0.131	-0.043	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	273	PRO	0	-0.013	0.004	43.566	0.001	0.001	0.000	0.000	0.000	0.000
235	A	274	ASP	-1	-0.858	-0.932	43.012	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	275	LYS	1	0.948	0.977	39.731	0.042	0.042	0.000	0.000	0.000	0.000
237	A	276	PRO	0	0.083	0.036	36.471	0.002	0.002	0.000	0.000	0.000	0.000
238	A	277	ALA	0	0.009	-0.004	34.651	0.002	0.002	0.000	0.000	0.000	0.000
239	A	278	ASP	-1	-0.823	-0.932	35.494	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	279	PHE	0	-0.040	-0.001	36.425	0.003	0.003	0.000	0.000	0.000	0.000
241	A	280	TYR	0	0.039	0.009	32.782	0.002	0.002	0.000	0.000	0.000	0.000
242	A	281	LEU	0	0.005	0.003	33.958	0.002	0.002	0.000	0.000	0.000	0.000
243	A	282	LYS	1	0.868	0.923	35.060	0.033	0.033	0.000	0.000	0.000	0.000
244	A	283	HIS	1	0.838	0.892	33.695	0.019	0.019	0.000	0.000	0.000	0.000
245	A	284	ASP	-1	-0.735	-0.862	30.625	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	285	ILE	0	-0.021	-0.003	34.013	0.001	0.001	0.000	0.000	0.000	0.000
247	A	286	ALA	0	0.038	0.027	36.154	0.002	0.002	0.000	0.000	0.000	0.000
248	A	287	MET	0	-0.044	-0.013	31.646	0.003	0.003	0.000	0.000	0.000	0.000
249	A	288	TYR	0	-0.022	-0.015	33.392	0.003	0.003	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.850	-0.915	34.735	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	290	ASN	0	-0.017	-0.006	38.209	0.001	0.001	0.000	0.000	0.000	0.000
252	A	291	ALA	0	0.008	0.011	34.337	0.003	0.003	0.000	0.000	0.000	0.000
253	A	292	LYS	1	0.837	0.907	36.213	0.014	0.014	0.000	0.000	0.000	0.000
254	A	293	TRP	0	0.025	0.027	37.266	0.002	0.002	0.000	0.000	0.000	0.000
255	A	294	THR	0	0.027	-0.008	38.044	0.002	0.002	0.000	0.000	0.000	0.000
256	A	295	GLU	-1	-0.859	-0.913	35.879	0.001	0.001	0.000	0.000	0.000	0.000
257	A	296	GLU	-1	-0.809	-0.870	38.421	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	297	HIS	0	-0.086	-0.037	41.364	0.000	0.000	0.000	0.000	0.000	0.000
259	A	298	LEU	0	-0.047	-0.026	41.605	0.001	0.001	0.000	0.000	0.000	0.000
260	A	299	GLY	0	0.013	0.034	40.575	0.002	0.002	0.000	0.000	0.000	0.000
261	A	300	LYS	1	0.847	0.930	34.094	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	301	THR	0	-0.006	-0.017	34.368	0.002	0.002	0.000	0.000	0.000	0.000
263	A	302	ILE	0	-0.027	-0.001	29.992	0.000	0.000	0.000	0.000	0.000	0.000
264	A	303	VAL	0	0.024	0.000	29.863	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	304	TRP	0	0.029	0.016	28.887	0.003	0.003	0.000	0.000	0.000	0.000
266	A	305	GLY	0	0.043	0.001	27.926	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	306	HIS	0	-0.016	0.003	23.307	0.002	0.002	0.000	0.000	0.000	0.000
268	A	307	ASN	0	0.007	-0.022	18.895	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	308	GLY	0	0.021	0.001	22.757	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	309	HIS	1	0.812	0.893	23.996	0.006	0.006	0.000	0.000	0.000	0.000
271	A	310	VAL	0	0.003	0.015	24.049	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	311	SER	0	-0.003	0.020	21.175	0.002	0.002	0.000	0.000	0.000	0.000
273	A	312	LYS	1	0.783	0.894	22.254	0.014	0.014	0.000	0.000	0.000	0.000
274	A	313	THR	0	-0.038	-0.022	19.603	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	314	ASN	0	-0.018	-0.021	22.392	0.013	0.013	0.000	0.000	0.000	0.000
276	A	315	MET	0	-0.010	0.006	19.544	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	316	LEU	0	0.002	0.000	21.387	0.000	0.000	0.000	0.000	0.000	0.000
278	A	317	SER	0	0.051	0.017	23.387	0.002	0.002	0.000	0.000	0.000	0.000
279	A	318	PHE	0	-0.008	-0.003	24.205	0.000	0.000	0.000	0.000	0.000	0.000
280	A	319	ILE	0	-0.002	0.007	27.091	0.003	0.003	0.000	0.000	0.000	0.000
281	A	320	TYR	0	-0.016	-0.001	28.202	0.006	0.006	0.000	0.000	0.000	0.000
282	A	321	PRO	0	0.024	0.021	28.588	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	322	LYS	1	0.769	0.854	28.727	0.041	0.041	0.000	0.000	0.000	0.000
284	A	323	VAL	0	-0.006	0.014	25.608	0.003	0.003	0.000	0.000	0.000	0.000
285	A	324	ALA	0	0.017	-0.010	29.014	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	325	GLY	0	0.001	0.005	26.645	0.000	0.000	0.000	0.000	0.000	0.000
287	A	326	GLN	0	0.029	0.017	26.140	0.002	0.002	0.000	0.000	0.000	0.000
288	A	327	HIS	0	0.052	0.043	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	328	LEU	0	0.002	0.003	29.750	0.001	0.001	0.000	0.000	0.000	0.000
290	A	329	ALA	0	-0.018	-0.013	26.878	0.002	0.002	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.857	-0.901	28.864	-0.047	-0.047	0.000	0.000	0.000	0.000
292	A	331	TYR	0	-0.083	-0.059	31.104	0.000	0.000	0.000	0.000	0.000	0.000
293	A	332	TYR	0	-0.077	-0.068	31.620	0.001	0.001	0.000	0.000	0.000	0.000
294	A	333	GLY	0	0.071	0.049	30.162	0.002	0.002	0.000	0.000	0.000	0.000
295	A	334	LYS	1	0.837	0.891	22.373	0.032	0.032	0.000	0.000	0.000	0.000
296	A	335	ARG	1	0.848	0.923	28.692	0.009	0.009	0.000	0.000	0.000	0.000
297	A	336	TYR	0	-0.015	-0.023	26.273	0.006	0.006	0.000	0.000	0.000	0.000
298	A	337	VAL	0	-0.034	-0.018	23.931	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	338	SER	0	0.010	-0.005	22.111	0.002	0.002	0.000	0.000	0.000	0.000
300	A	339	ILE	0	-0.023	-0.006	20.998	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	340	GLY	0	0.060	0.035	19.328	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	341	THR	0	-0.031	-0.017	18.655	0.013	0.013	0.000	0.000	0.000	0.000
303	A	342	SER	0	-0.019	-0.010	13.461	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	343	VAL	0	0.032	0.016	16.143	0.012	0.012	0.000	0.000	0.000	0.000
305	A	344	TYR	0	-0.017	0.012	10.790	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	345	GLU	-1	-0.780	-0.888	14.733	0.151	0.151	0.000	0.000	0.000	0.000
307	A	346	GLY	0	0.010	0.021	17.402	0.001	0.001	0.000	0.000	0.000	0.000
308	A	347	GLN	0	-0.023	0.008	21.203	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	348	TYR	0	-0.088	-0.081	21.874	0.011	0.011	0.000	0.000	0.000	0.000
310	A	349	ASN	0	-0.016	-0.026	26.016	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	350	VAL	0	-0.038	-0.013	26.736	0.001	0.001	0.000	0.000	0.000	0.000
312	A	351	LYS	1	0.976	0.983	29.388	0.005	0.005	0.000	0.000	0.000	0.000
313	A	352	ASN	0	0.056	0.023	30.712	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	353	SER	0	0.007	-0.014	32.217	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	354	ASP	-1	-0.921	-0.948	33.453	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	355	GLY	0	-0.023	-0.005	35.696	0.000	0.000	0.000	0.000	0.000	0.000
317	A	356	GLU	-1	-0.930	-0.945	36.495	0.009	0.009	0.000	0.000	0.000	0.000
318	A	357	PHE	0	-0.073	-0.051	30.673	0.000	0.000	0.000	0.000	0.000	0.000
319	A	358	GLY	0	0.035	0.016	32.542	0.001	0.001	0.000	0.000	0.000	0.000
320	A	359	PRO	0	-0.011	0.002	29.861	0.001	0.001	0.000	0.000	0.000	0.000
321	A	360	TYR	0	-0.025	-0.024	29.644	0.002	0.002	0.000	0.000	0.000	0.000
322	A	361	GLY	0	0.034	0.041	25.633	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	362	THR	0	-0.037	-0.051	21.687	0.010	0.010	0.000	0.000	0.000	0.000
324	A	363	LEU	0	-0.060	-0.012	17.579	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	364	LYS	1	0.861	0.917	16.895	0.052	0.052	0.000	0.000	0.000	0.000
326	A	365	SER	0	-0.031	-0.007	12.031	-0.045	-0.045	0.000	0.000	0.000	0.000
327	A	366	ASP	-1	-0.828	-0.913	11.742	0.024	0.024	0.000	0.000	0.000	0.000
328	A	367	ASP	-1	-0.825	-0.914	9.290	-0.436	-0.436	0.000	0.000	0.000	0.000
329	A	368	PRO	0	0.011	0.008	4.706	0.173	0.260	-0.001	-0.007	-0.078	0.000
330	A	369	ASN	0	-0.031	-0.031	5.336	1.645	1.645	0.000	0.000	0.000	0.000
331	A	370	SER	0	-0.005	0.002	6.951	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	371	TYR	0	-0.053	-0.067	7.695	0.301	0.301	0.000	0.000	0.000	0.000
333	A	372	ASN	0	0.013	-0.010	8.824	0.004	0.004	0.000	0.000	0.000	0.000
334	A	373	TYR	0	0.044	0.052	4.968	0.068	0.068	0.000	0.000	0.000	0.000
335	A	374	ILE	0	-0.009	-0.003	3.170	-0.828	-0.122	0.074	-0.237	-0.543	0.001
336	A	375	PHE	0	-0.033	-0.031	5.636	-0.267	-0.267	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.040	0.020	8.848	-0.075	-0.075	0.000	0.000	0.000	0.000
338	A	377	GLN	0	-0.033	-0.004	5.351	-0.331	-0.331	0.000	0.000	0.000	0.000
339	A	378	VAL	0	-0.064	-0.036	8.615	0.007	0.007	0.000	0.000	0.000	0.000
340	A	379	LYS	1	0.902	0.964	9.505	-1.323	-1.323	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.807	0.902	13.587	-0.490	-0.490	0.000	0.000	0.000	0.000
342	A	381	ASP	-1	-0.849	-0.915	16.058	0.289	0.289	0.000	0.000	0.000	0.000
343	A	382	GLN	0	-0.028	-0.028	18.029	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	383	PHE	0	-0.035	-0.014	11.606	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	384	PHE	0	0.024	0.015	16.808	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	385	ILE	0	-0.004	-0.001	11.881	0.006	0.006	0.000	0.000	0.000	0.000
347	A	386	ASP	-1	-0.797	-0.876	16.015	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	387	LEU	0	0.004	-0.009	12.441	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	388	ARG	1	0.784	0.850	15.173	-0.035	-0.035	0.000	0.000	0.000	0.000
350	A	389	LYS	1	0.779	0.889	16.599	-0.082	-0.082	0.000	0.000	0.000	0.000
351	A	390	ALA	0	0.030	0.023	12.335	0.011	0.011	0.000	0.000	0.000	0.000
352	A	391	ASN	0	0.014	-0.022	13.978	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	392	GLY	0	0.041	0.018	12.275	0.017	0.017	0.000	0.000	0.000	0.000
354	A	393	VAL	0	0.071	0.034	6.621	0.016	0.016	0.000	0.000	0.000	0.000
355	A	394	THR	0	0.009	0.002	7.957	-0.085	-0.085	0.000	0.000	0.000	0.000
356	A	395	LYS	1	0.914	0.974	8.916	0.195	0.195	0.000	0.000	0.000	0.000
357	A	396	THR	0	0.041	0.010	10.078	0.059	0.059	0.000	0.000	0.000	0.000
358	A	397	TRP	0	0.005	0.014	5.891	-0.194	-0.194	0.000	0.000	0.000	0.000
359	A	398	LEU	0	0.001	-0.001	8.571	0.111	0.111	0.000	0.000	0.000	0.000
360	A	399	ASN	0	-0.077	-0.049	10.942	0.076	0.076	0.000	0.000	0.000	0.000
361	A	400	GLU	-1	-0.826	-0.870	8.759	-0.595	-0.595	0.000	0.000	0.000	0.000
362	A	401	GLN	0	-0.028	-0.010	12.472	0.041	0.041	0.000	0.000	0.000	0.000
363	A	402	HIS	1	0.819	0.915	7.870	0.228	0.228	0.000	0.000	0.000	0.000
364	A	403	PRO	0	0.109	0.057	10.924	0.036	0.036	0.000	0.000	0.000	0.000
365	A	404	ILE	0	-0.044	-0.026	11.843	0.091	0.091	0.000	0.000	0.000	0.000
366	A	405	PHE	0	0.019	-0.010	14.147	-0.036	-0.036	0.000	0.000	0.000	0.000
367	A	406	ALA	0	-0.011	-0.001	16.985	0.004	0.004	0.000	0.000	0.000	0.000
368	A	407	GLY	0	0.014	0.012	20.051	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	408	ILE	0	-0.056	-0.019	22.273	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	409	THR	0	-0.017	-0.021	25.133	0.006	0.006	0.000	0.000	0.000	0.000
371	A	410	THR	0	-0.004	-0.009	28.509	0.006	0.006	0.000	0.000	0.000	0.000
372	A	411	GLU	-1	-0.760	-0.835	24.849	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	412	GLY	0	0.050	0.011	28.106	0.003	0.003	0.000	0.000	0.000	0.000
374	A	413	PRO	0	-0.042	-0.026	27.815	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	414	ASP	-1	-0.895	-0.933	27.551	-0.087	-0.087	0.000	0.000	0.000	0.000
376	A	415	ILE	0	-0.068	-0.025	26.109	0.002	0.002	0.000	0.000	0.000	0.000
377	A	416	PRO	0	-0.004	0.024	21.970	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	417	LYS	1	0.899	0.913	20.503	0.039	0.039	0.000	0.000	0.000	0.000
379	A	418	THR	0	-0.055	-0.043	15.863	0.021	0.021	0.000	0.000	0.000	0.000
380	A	419	VAL	0	0.016	0.011	17.343	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	420	ASP	-1	-0.836	-0.917	14.660	-0.158	-0.158	0.000	0.000	0.000	0.000
382	A	421	ILE	0	-0.045	-0.031	14.533	0.003	0.003	0.000	0.000	0.000	0.000
383	A	422	SER	0	0.011	-0.006	13.978	0.002	0.002	0.000	0.000	0.000	0.000
384	A	423	LEU	0	0.015	0.003	11.434	0.003	0.003	0.000	0.000	0.000	0.000
385	A	424	GLY	0	-0.005	-0.006	13.631	0.012	0.012	0.000	0.000	0.000	0.000
386	A	425	LYS	1	0.854	0.925	15.092	0.174	0.174	0.000	0.000	0.000	0.000
387	A	426	ALA	0	-0.053	-0.003	17.294	0.006	0.006	0.000	0.000	0.000	0.000
388	A	427	PHE	0	0.015	-0.004	16.959	0.010	0.010	0.000	0.000	0.000	0.000
389	A	428	ASP	-1	-0.764	-0.860	18.012	-0.024	-0.024	0.000	0.000	0.000	0.000
390	A	429	ILE	0	-0.041	-0.037	18.193	0.000	0.000	0.000	0.000	0.000	0.000
391	A	430	LEU	0	0.032	0.027	12.826	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	431	VAL	0	-0.016	-0.032	16.706	0.013	0.013	0.000	0.000	0.000	0.000
393	A	432	GLN	0	0.023	0.021	12.749	-0.041	-0.041	0.000	0.000	0.000	0.000
394	A	433	ILE	0	-0.028	-0.023	15.773	0.003	0.003	0.000	0.000	0.000	0.000
395	A	434	GLN	0	0.014	0.008	12.174	-0.034	-0.034	0.000	0.000	0.000	0.000
396	A	435	LYS	1	0.886	0.920	16.646	-0.185	-0.185	0.000	0.000	0.000	0.000
397	A	436	VAL	0	-0.039	-0.031	19.707	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	437	SER	0	-0.040	-0.046	22.545	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	438	PRO	0	0.034	0.007	26.009	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	439	SER	0	-0.033	0.009	28.464	0.002	0.002	0.000	0.000	0.000	0.000
401	A	440	GLN	0	0.042	0.000	30.354	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	441	VAL	0	0.035	0.018	33.831	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	442	HIS	0	-0.014	0.017	36.294	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ASN)