FMO DATABASE

FMODB ID: QNV6Y

Calculation Name: 2UXT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UXT

Chain ID: A

ChEMBL ID:

UniProt ID: P26648

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8039393.446307
FMO2-HF: Nuclear repulsion	7873138.741883
FMO2-HF: Total energy	-166254.704423
FMO2-MP2: Total energy	-166741.029636

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:30:GLN)

Summations of interaction energy for fragment #1(A:30:GLN)

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.
-2.913	0.538	0.396	-1.558	-2.289	-0.004

Interaction energy analysis for fragmet #1(A:30:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.028

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	32	GLN	0	0.006	-0.009	2.794	-2.910	0.018	0.396	-1.485	-1.839	-0.004
4	A	33	PRO	0	0.051	0.029	5.197	-0.500	-0.422	-0.001	-0.002	-0.075	0.000
5	A	34	LEU	0	-0.005	0.001	8.080	0.057	0.057	0.000	0.000	0.000	0.000
6	A	35	PRO	0	-0.036	-0.011	11.215	0.030	0.030	0.000	0.000	0.000	0.000
7	A	36	VAL	0	0.047	0.021	13.702	-0.076	-0.076	0.000	0.000	0.000	0.000
8	A	37	PRO	0	-0.066	-0.014	16.950	0.027	0.027	0.000	0.000	0.000	0.000
9	A	38	PRO	0	0.026	0.028	19.984	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	39	LEU	0	0.027	0.013	22.475	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	40	LEU	0	-0.053	-0.026	25.414	0.003	0.003	0.000	0.000	0.000	0.000
12	A	41	GLU	-1	-0.810	-0.914	28.645	0.093	0.093	0.000	0.000	0.000	0.000
13	A	42	SER	0	0.035	0.026	31.874	0.002	0.002	0.000	0.000	0.000	0.000
14	A	43	ARG	1	0.979	0.978	35.034	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	44	ARG	1	0.925	0.957	36.434	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	45	GLY	0	0.062	0.059	39.964	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	46	GLN	0	-0.105	-0.075	38.311	0.001	0.001	0.000	0.000	0.000	0.000
18	A	47	PRO	0	-0.003	-0.013	38.066	0.000	0.000	0.000	0.000	0.000	0.000
19	A	48	LEU	0	-0.003	0.012	32.407	0.006	0.006	0.000	0.000	0.000	0.000
20	A	49	PHE	0	0.006	-0.009	33.278	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	50	MET	0	-0.027	0.010	28.878	0.014	0.014	0.000	0.000	0.000	0.000
22	A	51	THR	0	0.026	0.000	30.534	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.027	0.021	29.357	0.016	0.016	0.000	0.000	0.000	0.000
24	A	53	GLN	0	-0.021	-0.018	26.909	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	54	ARG	1	0.977	0.989	26.194	-0.192	-0.192	0.000	0.000	0.000	0.000
26	A	55	ALA	0	-0.015	0.009	21.265	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	56	HIS	0	0.027	0.001	21.145	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	57	TRP	0	0.048	0.016	20.201	0.027	0.027	0.000	0.000	0.000	0.000
29	A	58	SER	0	-0.011	-0.006	16.962	0.011	0.011	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.038	-0.022	15.868	0.089	0.089	0.000	0.000	0.000	0.000
31	A	60	THR	0	-0.056	-0.041	16.897	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	61	PRO	0	-0.010	0.061	13.763	0.062	0.062	0.000	0.000	0.000	0.000
33	A	62	GLY	0	0.029	0.005	14.446	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	63	THR	0	0.003	-0.041	15.374	0.075	0.075	0.000	0.000	0.000	0.000
35	A	64	ARG	1	0.897	0.947	17.855	-0.341	-0.341	0.000	0.000	0.000	0.000
36	A	65	ALA	0	0.057	0.059	20.884	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	66	SER	0	-0.030	-0.031	21.219	0.024	0.024	0.000	0.000	0.000	0.000
38	A	67	VAL	0	0.047	0.045	19.549	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	68	TRP	0	-0.048	-0.045	22.754	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	69	GLY	0	0.093	0.032	23.128	0.014	0.014	0.000	0.000	0.000	0.000
41	A	70	ILE	0	-0.068	-0.024	24.687	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	71	ASN	0	-0.031	-0.036	25.063	0.013	0.013	0.000	0.000	0.000	0.000
43	A	72	GLY	0	0.028	0.019	24.506	0.010	0.010	0.000	0.000	0.000	0.000
44	A	73	ARG	1	0.898	0.975	17.013	-0.340	-0.340	0.000	0.000	0.000	0.000
45	A	74	TYR	0	0.042	0.044	16.756	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	75	LEU	0	-0.007	-0.007	18.799	0.003	0.003	0.000	0.000	0.000	0.000
47	A	76	GLY	0	0.015	-0.004	22.232	0.010	0.010	0.000	0.000	0.000	0.000
48	A	77	PRO	0	-0.059	-0.025	22.838	0.007	0.007	0.000	0.000	0.000	0.000
49	A	78	THR	0	0.003	0.006	22.571	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	79	ILE	0	0.005	0.013	25.248	0.000	0.000	0.000	0.000	0.000	0.000
51	A	80	ARG	1	0.865	0.950	27.686	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	81	VAL	0	-0.056	-0.026	30.658	0.001	0.001	0.000	0.000	0.000	0.000
53	A	82	TRP	0	-0.017	-0.006	33.632	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	83	LYS	1	0.922	0.957	36.964	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	84	GLY	0	-0.051	-0.034	39.694	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	85	ASP	-1	-0.854	-0.914	38.053	0.065	0.065	0.000	0.000	0.000	0.000
57	A	86	ASP	-1	-0.871	-0.932	41.318	0.053	0.053	0.000	0.000	0.000	0.000
58	A	87	VAL	0	-0.023	-0.020	36.714	0.002	0.002	0.000	0.000	0.000	0.000
59	A	88	LYS	1	0.918	0.987	39.567	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	89	LEU	0	0.016	0.018	33.690	0.005	0.005	0.000	0.000	0.000	0.000
61	A	90	ILE	0	-0.010	-0.019	36.295	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	91	TYR	0	0.029	0.016	32.438	0.010	0.010	0.000	0.000	0.000	0.000
63	A	92	SER	0	0.033	0.009	34.470	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	93	ASN	0	0.028	0.010	33.884	0.018	0.018	0.000	0.000	0.000	0.000
65	A	94	ARG	1	0.901	0.956	32.119	-0.145	-0.145	0.000	0.000	0.000	0.000
66	A	95	LEU	0	0.012	0.018	29.298	0.010	0.010	0.000	0.000	0.000	0.000
67	A	96	THR	0	-0.032	-0.033	33.311	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	97	GLU	-1	-0.876	-0.913	33.807	0.116	0.116	0.000	0.000	0.000	0.000
69	A	98	ASN	0	0.018	-0.004	36.400	0.005	0.005	0.000	0.000	0.000	0.000
70	A	99	VAL	0	0.032	0.015	33.134	0.003	0.003	0.000	0.000	0.000	0.000
71	A	100	SER	0	0.001	0.011	36.102	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	101	MET	0	-0.040	0.003	30.027	0.006	0.006	0.000	0.000	0.000	0.000
73	A	102	THR	0	0.016	0.015	33.857	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	103	VAL	0	0.050	0.014	32.670	0.008	0.008	0.000	0.000	0.000	0.000
75	A	104	ALA	0	-0.015	0.000	31.971	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	105	GLY	0	0.082	0.023	33.229	0.001	0.001	0.000	0.000	0.000	0.000
77	A	106	LEU	0	-0.007	-0.005	35.652	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	107	GLN	0	-0.112	-0.054	37.234	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.015	-0.006	40.561	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	109	PRO	0	0.044	0.004	42.969	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	110	GLY	0	0.078	0.052	44.394	0.003	0.003	0.000	0.000	0.000	0.000
82	A	111	PRO	0	-0.063	-0.048	44.374	0.003	0.003	0.000	0.000	0.000	0.000
83	A	112	LEU	0	-0.096	-0.059	42.396	0.003	0.003	0.000	0.000	0.000	0.000
84	A	113	MET	0	-0.031	0.033	38.620	0.003	0.003	0.000	0.000	0.000	0.000
85	A	114	GLY	0	0.021	0.007	38.421	0.004	0.004	0.000	0.000	0.000	0.000
86	A	115	GLY	0	0.035	0.003	39.560	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	116	PRO	0	0.053	0.009	40.608	0.003	0.003	0.000	0.000	0.000	0.000
88	A	117	ALA	0	-0.007	0.010	42.784	0.000	0.000	0.000	0.000	0.000	0.000
89	A	118	ARG	1	0.839	0.921	41.875	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	119	MET	0	-0.017	0.011	39.301	0.005	0.005	0.000	0.000	0.000	0.000
91	A	120	MET	0	-0.037	-0.004	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	121	SER	0	0.048	0.025	39.042	0.002	0.002	0.000	0.000	0.000	0.000
93	A	122	PRO	0	-0.010	-0.018	37.894	0.002	0.002	0.000	0.000	0.000	0.000
94	A	123	ASN	0	-0.075	-0.050	37.770	0.001	0.001	0.000	0.000	0.000	0.000
95	A	124	ALA	0	-0.007	0.033	39.272	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	125	ASP	-1	-0.922	-0.984	38.865	0.104	0.104	0.000	0.000	0.000	0.000
97	A	126	TRP	0	0.010	0.005	37.965	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	127	ALA	0	-0.032	-0.020	39.220	0.005	0.005	0.000	0.000	0.000	0.000
99	A	128	PRO	0	-0.001	0.019	39.312	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	129	VAL	0	-0.003	-0.023	40.876	0.003	0.003	0.000	0.000	0.000	0.000
101	A	130	LEU	0	0.004	-0.011	37.326	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	131	PRO	0	0.023	0.025	41.123	0.001	0.001	0.000	0.000	0.000	0.000
103	A	132	ILE	0	0.020	0.019	37.655	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	133	ARG	1	0.837	0.895	40.614	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	134	GLN	0	0.017	0.023	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	135	ASN	0	-0.001	-0.013	38.802	0.001	0.001	0.000	0.000	0.000	0.000
107	A	136	ALA	0	0.013	0.011	33.816	0.003	0.003	0.000	0.000	0.000	0.000
108	A	137	ALA	0	0.002	-0.002	32.567	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	138	THR	0	-0.006	-0.003	26.338	0.008	0.008	0.000	0.000	0.000	0.000
110	A	139	LEU	0	-0.033	0.004	29.520	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	140	TRP	0	0.024	-0.005	26.987	0.010	0.010	0.000	0.000	0.000	0.000
112	A	141	TYR	0	-0.017	-0.011	26.336	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	142	HIS	1	0.855	0.906	28.486	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	143	ALA	0	0.068	0.027	30.080	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	144	ASN	0	-0.002	-0.001	32.162	0.002	0.002	0.000	0.000	0.000	0.000
116	A	145	THR	0	0.011	-0.025	34.601	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	146	PRO	0	0.061	0.030	36.642	0.001	0.001	0.000	0.000	0.000	0.000
118	A	147	ASN	0	-0.007	0.001	38.062	0.000	0.000	0.000	0.000	0.000	0.000
119	A	148	ARG	1	0.916	0.962	34.200	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	149	THR	0	-0.009	-0.002	32.218	0.008	0.008	0.000	0.000	0.000	0.000
121	A	150	ALA	0	0.019	0.004	30.009	0.007	0.007	0.000	0.000	0.000	0.000
122	A	151	GLN	0	0.037	0.009	27.982	0.013	0.013	0.000	0.000	0.000	0.000
123	A	152	GLN	0	-0.022	-0.010	28.070	0.010	0.010	0.000	0.000	0.000	0.000
124	A	153	VAL	0	-0.018	-0.002	26.300	0.012	0.012	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.012	-0.029	21.444	0.014	0.014	0.000	0.000	0.000	0.000
126	A	155	ASN	0	-0.002	-0.023	23.282	0.018	0.018	0.000	0.000	0.000	0.000
127	A	156	GLY	0	0.009	0.014	23.034	0.022	0.022	0.000	0.000	0.000	0.000
128	A	157	LEU	0	-0.061	-0.015	23.771	0.006	0.006	0.000	0.000	0.000	0.000
129	A	158	ALA	0	0.029	-0.015	24.818	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	159	GLY	0	0.027	0.020	24.016	0.020	0.020	0.000	0.000	0.000	0.000
131	A	160	MET	0	-0.018	0.019	23.276	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	161	TRP	0	0.019	-0.009	25.767	0.010	0.010	0.000	0.000	0.000	0.000
133	A	162	LEU	0	-0.008	-0.012	25.793	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	163	VAL	0	-0.005	0.010	29.990	0.003	0.003	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.848	-0.923	30.111	0.056	0.056	0.000	0.000	0.000	0.000
136	A	165	ASP	-1	-0.807	-0.915	34.254	0.035	0.035	0.000	0.000	0.000	0.000
137	A	166	GLU	-1	-0.926	-0.982	36.861	0.028	0.028	0.000	0.000	0.000	0.000
138	A	167	VAL	0	-0.011	0.001	36.799	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	168	SER	0	-0.002	-0.027	32.696	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.899	0.963	32.542	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	170	SER	0	-0.050	-0.026	34.833	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	171	LEU	0	-0.026	0.004	33.204	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	172	PRO	0	-0.033	0.005	32.652	0.002	0.002	0.000	0.000	0.000	0.000
144	A	173	ILE	0	0.010	0.004	28.454	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	174	PRO	0	0.024	0.014	24.032	0.006	0.006	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.076	-0.048	26.133	0.012	0.012	0.000	0.000	0.000	0.000
147	A	176	HIS	0	0.003	0.018	23.690	0.016	0.016	0.000	0.000	0.000	0.000
148	A	177	TYR	0	0.014	-0.035	21.386	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	178	GLY	0	-0.023	-0.016	18.979	0.015	0.015	0.000	0.000	0.000	0.000
150	A	179	VAL	0	-0.088	-0.029	18.420	0.014	0.014	0.000	0.000	0.000	0.000
151	A	180	ASP	-1	-0.826	-0.923	18.673	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	181	ASP	-1	-0.783	-0.874	20.722	0.050	0.050	0.000	0.000	0.000	0.000
153	A	182	PHE	0	-0.001	0.003	16.567	0.025	0.025	0.000	0.000	0.000	0.000
154	A	183	PRO	0	0.015	0.000	19.060	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	184	VAL	0	-0.011	-0.001	16.789	0.013	0.013	0.000	0.000	0.000	0.000
156	A	185	ILE	0	-0.008	-0.010	18.609	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	186	ILE	0	0.002	0.002	17.824	0.016	0.016	0.000	0.000	0.000	0.000
158	A	187	GLN	0	-0.027	-0.021	18.275	0.011	0.011	0.000	0.000	0.000	0.000
159	A	188	ASP	-1	-0.772	-0.863	17.769	0.113	0.113	0.000	0.000	0.000	0.000
160	A	189	LYS	1	0.846	0.927	17.528	-0.180	-0.180	0.000	0.000	0.000	0.000
161	A	190	ARG	1	0.946	0.987	18.213	-0.108	-0.108	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.036	0.000	13.127	0.010	0.010	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.686	-0.830	17.422	0.229	0.229	0.000	0.000	0.000	0.000
164	A	193	ASN	0	-0.040	-0.046	17.281	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	194	PHE	0	-0.095	-0.064	16.523	0.005	0.005	0.000	0.000	0.000	0.000
166	A	195	GLY	0	0.014	0.015	13.746	0.058	0.058	0.000	0.000	0.000	0.000
167	A	196	THR	0	-0.073	-0.048	14.598	0.040	0.040	0.000	0.000	0.000	0.000
168	A	197	PRO	0	-0.054	-0.015	16.605	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	198	GLU	-1	-0.907	-0.948	19.018	0.152	0.152	0.000	0.000	0.000	0.000
170	A	199	TYR	0	-0.066	-0.051	22.392	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	200	ASN	0	-0.026	-0.019	25.374	0.002	0.002	0.000	0.000	0.000	0.000
172	A	201	GLU	-1	-0.898	-0.955	27.952	0.079	0.079	0.000	0.000	0.000	0.000
173	A	202	PRO	0	-0.018	0.011	28.845	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	203	GLY	0	0.008	0.004	31.178	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	204	SER	0	-0.018	-0.013	33.486	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	205	GLY	0	0.098	0.057	32.785	0.002	0.002	0.000	0.000	0.000	0.000
177	A	206	GLY	0	0.030	-0.005	30.113	0.003	0.003	0.000	0.000	0.000	0.000
178	A	207	PHE	0	-0.024	-0.013	22.265	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	208	VAL	0	-0.029	-0.007	23.043	0.000	0.000	0.000	0.000	0.000	0.000
180	A	209	GLY	0	-0.003	-0.008	20.272	0.001	0.001	0.000	0.000	0.000	0.000
181	A	210	ASP	-1	-0.880	-0.948	17.559	0.109	0.109	0.000	0.000	0.000	0.000
182	A	211	THR	0	-0.015	-0.007	12.538	0.005	0.005	0.000	0.000	0.000	0.000
183	A	212	LEU	0	0.010	0.006	13.696	0.000	0.000	0.000	0.000	0.000	0.000
184	A	213	LEU	0	-0.035	-0.022	13.018	0.003	0.003	0.000	0.000	0.000	0.000
185	A	214	VAL	0	0.010	-0.001	13.532	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	215	ASN	0	-0.031	-0.037	13.963	0.010	0.010	0.000	0.000	0.000	0.000
187	A	216	GLY	0	0.008	-0.002	15.454	0.045	0.045	0.000	0.000	0.000	0.000
188	A	217	VAL	0	-0.014	0.000	8.814	0.057	0.057	0.000	0.000	0.000	0.000
189	A	218	GLN	0	0.014	0.004	9.101	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	219	SER	0	-0.031	-0.016	8.236	-0.109	-0.109	0.000	0.000	0.000	0.000
191	A	220	PRO	0	-0.008	0.035	7.564	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	221	TYR	0	-0.011	-0.020	4.417	-0.071	0.080	-0.001	-0.006	-0.144	0.000
193	A	222	VAL	0	0.006	-0.011	8.633	0.155	0.155	0.000	0.000	0.000	0.000
194	A	223	GLU	-1	-0.943	-0.974	9.074	-0.294	-0.294	0.000	0.000	0.000	0.000
195	A	224	VAL	0	0.020	0.014	11.699	0.081	0.081	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.020	-0.018	15.249	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	226	ARG	1	0.812	0.905	17.921	0.229	0.229	0.000	0.000	0.000	0.000
198	A	227	GLY	0	0.038	0.000	19.948	0.013	0.013	0.000	0.000	0.000	0.000
199	A	228	TRP	0	-0.021	0.002	21.098	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	229	VAL	0	0.016	0.013	17.744	0.007	0.007	0.000	0.000	0.000	0.000
201	A	230	ARG	1	0.810	0.898	20.956	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	231	LEU	0	-0.022	-0.010	17.394	0.011	0.011	0.000	0.000	0.000	0.000
203	A	232	ARG	1	0.842	0.892	21.084	-0.071	-0.071	0.000	0.000	0.000	0.000
204	A	233	LEU	0	0.008	0.003	19.799	0.014	0.014	0.000	0.000	0.000	0.000
205	A	234	LEU	0	0.018	0.008	22.073	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	235	ASN	0	-0.036	-0.015	22.384	0.017	0.017	0.000	0.000	0.000	0.000
207	A	236	ALA	0	-0.008	-0.005	22.986	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	237	SER	0	0.018	0.008	22.305	0.011	0.011	0.000	0.000	0.000	0.000
209	A	238	ASN	0	-0.068	-0.055	24.156	0.000	0.000	0.000	0.000	0.000	0.000
210	A	239	SER	0	-0.019	-0.018	26.035	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	240	ARG	1	0.849	0.927	21.015	-0.096	-0.096	0.000	0.000	0.000	0.000
212	A	241	ARG	1	0.950	0.975	25.150	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	242	TYR	0	-0.062	-0.046	19.462	0.000	0.000	0.000	0.000	0.000	0.000
214	A	243	GLN	0	0.019	0.006	22.711	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	244	LEU	0	-0.009	-0.013	18.953	0.004	0.004	0.000	0.000	0.000	0.000
216	A	245	GLN	0	0.042	0.023	19.508	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	246	MET	0	0.003	0.005	17.005	0.017	0.017	0.000	0.000	0.000	0.000
218	A	247	ASN	0	0.016	-0.005	12.587	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	248	ASP	-1	-0.746	-0.854	16.460	-0.113	-0.113	0.000	0.000	0.000	0.000
220	A	249	GLY	0	-0.069	-0.031	18.402	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	250	ARG	1	0.796	0.897	18.451	0.132	0.132	0.000	0.000	0.000	0.000
222	A	251	PRO	0	-0.037	-0.027	22.583	0.010	0.010	0.000	0.000	0.000	0.000
223	A	252	LEU	0	-0.003	0.006	20.963	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	253	HIS	1	0.856	0.911	24.019	0.044	0.044	0.000	0.000	0.000	0.000
225	A	254	VAL	0	0.052	0.030	26.365	0.003	0.003	0.000	0.000	0.000	0.000
226	A	255	ILE	0	0.035	0.005	27.746	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	256	SER	0	0.025	0.022	29.447	0.003	0.003	0.000	0.000	0.000	0.000
228	A	257	GLY	0	0.068	0.015	29.385	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	258	ASP	-1	-0.778	-0.864	31.352	0.053	0.053	0.000	0.000	0.000	0.000
230	A	259	GLN	0	-0.116	-0.108	32.439	0.003	0.003	0.000	0.000	0.000	0.000
231	A	260	GLY	0	0.002	0.006	33.874	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	261	PHE	0	-0.024	-0.005	31.152	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	262	LEU	0	-0.026	0.004	32.044	0.000	0.000	0.000	0.000	0.000	0.000
234	A	263	PRO	0	0.067	0.009	35.434	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	264	ALA	0	-0.013	-0.006	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	265	PRO	0	0.009	0.017	30.674	0.003	0.003	0.000	0.000	0.000	0.000
237	A	266	VAL	0	0.003	0.017	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	267	SER	0	-0.049	-0.013	28.433	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	268	VAL	0	0.041	0.032	26.516	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	269	LYS	1	0.964	0.988	24.599	0.027	0.027	0.000	0.000	0.000	0.000
241	A	270	GLN	0	-0.019	-0.026	24.125	0.001	0.001	0.000	0.000	0.000	0.000
242	A	271	LEU	0	0.004	0.007	23.941	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	272	SER	0	0.063	0.063	24.653	0.007	0.007	0.000	0.000	0.000	0.000
244	A	273	LEU	0	-0.026	-0.005	22.791	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	274	ALA	0	0.011	0.016	25.551	0.006	0.006	0.000	0.000	0.000	0.000
246	A	275	PRO	0	0.047	0.021	27.115	0.002	0.002	0.000	0.000	0.000	0.000
247	A	276	GLY	0	0.001	-0.008	27.650	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	277	GLU	-1	-0.844	-0.903	28.147	0.042	0.042	0.000	0.000	0.000	0.000
249	A	278	ARG	1	0.727	0.816	26.704	-0.059	-0.059	0.000	0.000	0.000	0.000
250	A	279	ARG	1	0.795	0.882	25.743	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	280	GLU	-1	-0.816	-0.867	25.002	0.048	0.048	0.000	0.000	0.000	0.000
252	A	281	ILE	0	-0.011	-0.012	20.183	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	282	LEU	0	0.000	0.009	23.548	0.003	0.003	0.000	0.000	0.000	0.000
254	A	283	VAL	0	-0.011	-0.031	18.223	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	284	ASP	-1	-0.809	-0.906	21.437	-0.107	-0.107	0.000	0.000	0.000	0.000
256	A	285	MET	0	-0.025	-0.003	14.836	0.001	0.001	0.000	0.000	0.000	0.000
257	A	286	SER	0	-0.009	-0.011	19.116	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	287	ASN	0	-0.030	-0.027	20.091	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	288	GLY	0	-0.021	0.000	17.515	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	289	ASP	-1	-0.878	-0.918	15.420	-0.406	-0.406	0.000	0.000	0.000	0.000
261	A	290	GLU	-1	-1.022	-1.025	9.270	-0.190	-0.190	0.000	0.000	0.000	0.000
262	A	291	VAL	0	0.013	0.013	12.835	0.048	0.048	0.000	0.000	0.000	0.000
263	A	292	SER	0	0.021	0.017	10.651	0.015	0.015	0.000	0.000	0.000	0.000
264	A	293	ILE	0	0.003	0.013	12.991	0.005	0.005	0.000	0.000	0.000	0.000
265	A	294	THR	0	-0.051	-0.023	13.582	0.025	0.025	0.000	0.000	0.000	0.000
266	A	295	CYS	0	-0.008	0.037	15.928	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	312	SER	0	-0.004	-0.068	22.229	0.002	0.002	0.000	0.000	0.000	0.000
268	A	313	SER	0	0.028	0.002	23.172	0.002	0.002	0.000	0.000	0.000	0.000
269	A	314	ILE	0	0.025	0.085	18.608	0.002	0.002	0.000	0.000	0.000	0.000
270	A	315	LEU	0	-0.041	-0.011	15.889	0.002	0.002	0.000	0.000	0.000	0.000
271	A	316	VAL	0	0.009	0.000	11.718	0.003	0.003	0.000	0.000	0.000	0.000
272	A	317	SER	0	0.005	-0.004	9.843	0.025	0.025	0.000	0.000	0.000	0.000
273	A	318	THR	0	0.024	-0.023	12.535	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	319	LEU	0	-0.008	0.005	7.904	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	320	VAL	0	-0.007	0.000	12.124	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	321	LEU	0	0.006	-0.010	11.428	0.007	0.007	0.000	0.000	0.000	0.000
277	A	322	THR	0	0.012	0.010	7.837	0.042	0.042	0.000	0.000	0.000	0.000
278	A	323	LEU	0	-0.005	-0.012	10.268	-0.031	-0.031	0.000	0.000	0.000	0.000
279	A	324	ARG	1	0.977	0.978	3.545	1.417	1.711	0.002	-0.065	-0.231	0.000
280	A	325	PRO	0	-0.010	0.005	10.581	0.037	0.037	0.000	0.000	0.000	0.000
281	A	326	THR	0	0.030	0.015	11.952	-0.110	-0.110	0.000	0.000	0.000	0.000
282	A	327	GLY	0	-0.010	0.002	13.806	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	328	LEU	0	0.026	0.008	16.492	0.035	0.035	0.000	0.000	0.000	0.000
284	A	329	LEU	0	0.044	0.010	19.083	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	330	PRO	0	-0.060	-0.018	21.797	0.013	0.013	0.000	0.000	0.000	0.000
286	A	331	LEU	0	-0.006	0.011	24.926	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	332	VAL	0	-0.010	-0.015	25.326	0.005	0.005	0.000	0.000	0.000	0.000
288	A	333	THR	0	-0.047	-0.031	28.164	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	334	ASP	-1	-0.748	-0.874	27.953	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	335	SER	0	-0.113	-0.022	29.655	0.006	0.006	0.000	0.000	0.000	0.000
291	A	336	LEU	0	-0.016	-0.041	26.876	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	337	PRO	0	0.050	0.034	30.771	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	338	MET	0	0.001	-0.009	33.957	0.000	0.000	0.000	0.000	0.000	0.000
294	A	339	ARG	1	0.859	0.906	36.651	0.010	0.010	0.000	0.000	0.000	0.000
295	A	340	LEU	0	-0.025	0.008	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	341	LEU	0	0.013	0.012	36.275	0.002	0.002	0.000	0.000	0.000	0.000
297	A	342	PRO	0	-0.016	0.006	39.159	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	343	THR	0	-0.018	-0.040	42.427	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	344	GLU	-1	-0.924	-0.940	41.923	0.007	0.007	0.000	0.000	0.000	0.000
300	A	345	ILE	0	-0.041	-0.036	42.526	0.000	0.000	0.000	0.000	0.000	0.000
301	A	346	MET	0	0.006	0.009	44.927	0.000	0.000	0.000	0.000	0.000	0.000
302	A	347	ALA	0	-0.003	0.010	46.423	0.002	0.002	0.000	0.000	0.000	0.000
303	A	348	GLY	0	0.014	0.007	48.081	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	349	SER	0	-0.028	-0.029	51.016	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	350	PRO	0	-0.039	-0.013	51.167	0.001	0.001	0.000	0.000	0.000	0.000
306	A	351	ILE	0	0.011	0.007	52.989	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	352	ARG	1	0.915	0.963	54.045	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	353	SER	0	-0.015	-0.003	51.834	0.000	0.000	0.000	0.000	0.000	0.000
309	A	354	ARG	1	0.786	0.839	49.054	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	355	ASP	-1	-0.838	-0.903	48.678	0.024	0.024	0.000	0.000	0.000	0.000
311	A	356	ILE	0	-0.032	-0.014	43.806	0.001	0.001	0.000	0.000	0.000	0.000
312	A	357	SER	0	0.036	0.013	44.633	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	358	LEU	0	-0.048	-0.044	38.569	0.002	0.002	0.000	0.000	0.000	0.000
314	A	359	GLY	0	0.074	0.031	40.957	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	360	ASP	-1	-0.877	-0.934	38.116	0.039	0.039	0.000	0.000	0.000	0.000
316	A	361	ASP	-1	-0.955	-0.960	38.934	0.042	0.042	0.000	0.000	0.000	0.000
317	A	362	PRO	0	-0.066	-0.054	39.211	0.000	0.000	0.000	0.000	0.000	0.000
318	A	363	GLY	0	-0.012	-0.008	41.039	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	364	ILE	0	-0.062	-0.036	41.521	0.000	0.000	0.000	0.000	0.000	0.000
320	A	365	ASN	0	-0.035	-0.023	44.761	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	366	GLY	0	0.010	0.017	46.978	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	367	GLN	0	-0.053	-0.026	47.817	0.000	0.000	0.000	0.000	0.000	0.000
323	A	368	LEU	0	0.053	0.039	43.785	0.001	0.001	0.000	0.000	0.000	0.000
324	A	369	TRP	0	-0.050	-0.026	41.398	0.000	0.000	0.000	0.000	0.000	0.000
325	A	370	ASP	-1	-0.810	-0.910	45.621	0.044	0.044	0.000	0.000	0.000	0.000
326	A	371	VAL	0	-0.013	-0.003	46.322	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	372	ASN	0	-0.078	-0.034	48.712	0.000	0.000	0.000	0.000	0.000	0.000
328	A	373	ARG	1	0.802	0.878	48.067	-0.042	-0.042	0.000	0.000	0.000	0.000
329	A	374	ILE	0	-0.053	-0.014	50.427	0.001	0.001	0.000	0.000	0.000	0.000
330	A	375	ASP	-1	-0.794	-0.866	48.371	0.039	0.039	0.000	0.000	0.000	0.000
331	A	376	VAL	0	-0.008	-0.006	48.934	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.009	0.001	51.267	0.002	0.002	0.000	0.000	0.000	0.000
333	A	378	ALA	0	-0.007	0.005	50.880	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	379	GLN	0	-0.041	-0.021	52.936	0.001	0.001	0.000	0.000	0.000	0.000
335	A	380	GLN	0	0.069	0.000	49.385	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	381	GLY	0	-0.040	-0.019	50.814	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	382	THR	0	-0.029	-0.011	52.173	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	383	TRP	0	0.068	0.035	46.012	0.001	0.001	0.000	0.000	0.000	0.000
339	A	384	GLU	-1	-0.823	-0.863	49.199	0.028	0.028	0.000	0.000	0.000	0.000
340	A	385	ARG	1	0.937	0.986	48.342	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	386	TRP	0	-0.012	-0.016	44.564	0.000	0.000	0.000	0.000	0.000	0.000
342	A	387	THR	0	0.003	0.009	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	388	VAL	0	-0.017	-0.005	40.886	0.001	0.001	0.000	0.000	0.000	0.000
344	A	389	ARG	1	0.845	0.894	42.577	-0.026	-0.026	0.000	0.000	0.000	0.000
345	A	390	ALA	0	-0.005	0.008	38.697	0.002	0.002	0.000	0.000	0.000	0.000
346	A	391	ASP	-1	-0.903	-0.945	40.010	0.029	0.029	0.000	0.000	0.000	0.000
347	A	392	GLU	-1	-0.896	-0.925	34.383	0.041	0.041	0.000	0.000	0.000	0.000
348	A	393	PRO	0	-0.048	-0.025	33.168	0.002	0.002	0.000	0.000	0.000	0.000
349	A	394	GLN	0	-0.039	-0.017	32.755	0.007	0.007	0.000	0.000	0.000	0.000
350	A	395	ALA	0	0.002	-0.001	31.810	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	396	PHE	0	-0.005	0.003	33.640	0.002	0.002	0.000	0.000	0.000	0.000
352	A	397	HIS	0	-0.027	-0.014	35.146	0.001	0.001	0.000	0.000	0.000	0.000
353	A	398	ILE	0	-0.026	-0.007	37.129	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	399	GLU	-1	-0.838	-0.916	38.679	0.066	0.066	0.000	0.000	0.000	0.000
355	A	400	GLY	0	0.005	-0.011	40.549	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	401	VAL	0	-0.074	-0.027	41.598	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	402	MET	0	0.001	0.021	40.163	0.003	0.003	0.000	0.000	0.000	0.000
358	A	403	PHE	0	0.006	-0.005	37.488	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	404	GLN	0	0.026	0.018	39.854	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	405	ILE	0	0.009	0.002	36.406	0.000	0.000	0.000	0.000	0.000	0.000
361	A	406	ARG	1	0.921	0.935	40.627	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	407	ASN	0	-0.023	-0.009	42.772	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	408	VAL	0	0.017	0.005	37.314	0.003	0.003	0.000	0.000	0.000	0.000
364	A	409	ASN	0	-0.012	-0.009	39.145	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	410	GLY	0	-0.029	-0.008	42.626	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	411	ALA	0	0.008	0.018	41.500	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	412	MET	0	-0.005	-0.012	40.952	0.001	0.001	0.000	0.000	0.000	0.000
368	A	413	PRO	0	0.052	0.050	37.881	0.000	0.000	0.000	0.000	0.000	0.000
369	A	414	PHE	0	0.055	0.020	33.475	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	415	PRO	0	0.002	-0.012	33.672	0.002	0.002	0.000	0.000	0.000	0.000
371	A	416	GLU	-1	-0.847	-0.943	30.005	0.011	0.011	0.000	0.000	0.000	0.000
372	A	417	ASP	-1	-0.886	-0.934	32.510	0.031	0.031	0.000	0.000	0.000	0.000
373	A	418	ARG	1	0.803	0.895	34.691	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	419	GLY	0	0.022	0.026	36.240	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	420	TRP	0	-0.046	-0.020	37.404	0.000	0.000	0.000	0.000	0.000	0.000
376	A	421	LYS	1	0.801	0.864	32.216	-0.039	-0.039	0.000	0.000	0.000	0.000
377	A	422	ASP	-1	-0.732	-0.829	34.522	0.057	0.057	0.000	0.000	0.000	0.000
378	A	423	THR	0	-0.024	-0.014	32.065	0.003	0.003	0.000	0.000	0.000	0.000
379	A	424	VAL	0	-0.016	-0.015	34.349	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	425	TRP	0	0.031	0.020	30.714	0.004	0.004	0.000	0.000	0.000	0.000
381	A	426	VAL	0	-0.032	-0.025	33.853	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	427	ASP	-1	-0.881	-0.939	34.959	0.029	0.029	0.000	0.000	0.000	0.000
383	A	428	GLY	0	0.089	0.057	37.049	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	429	GLN	0	-0.033	-0.036	40.746	0.001	0.001	0.000	0.000	0.000	0.000
385	A	430	VAL	0	-0.009	0.005	38.430	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	431	GLU	-1	-0.925	-0.966	41.870	0.017	0.017	0.000	0.000	0.000	0.000
387	A	432	LEU	0	-0.021	-0.017	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	433	LEU	0	-0.046	-0.009	43.930	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	434	VAL	0	0.020	-0.006	43.947	0.001	0.001	0.000	0.000	0.000	0.000
390	A	435	TYR	0	0.017	0.013	44.930	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	436	PHE	0	0.044	0.004	45.520	0.002	0.002	0.000	0.000	0.000	0.000
392	A	437	GLY	0	0.044	0.020	46.227	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	438	GLN	0	0.010	0.013	43.724	0.001	0.001	0.000	0.000	0.000	0.000
394	A	439	PRO	0	-0.001	0.023	47.111	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	440	SER	0	0.012	-0.002	47.388	0.002	0.002	0.000	0.000	0.000	0.000
396	A	441	TRP	0	-0.012	-0.025	49.302	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	442	ALA	0	0.034	0.011	50.385	0.002	0.002	0.000	0.000	0.000	0.000
398	A	443	HIS	0	0.039	0.024	50.647	0.002	0.002	0.000	0.000	0.000	0.000
399	A	444	PHE	0	-0.089	-0.042	46.320	0.003	0.003	0.000	0.000	0.000	0.000
400	A	445	PRO	0	0.034	0.016	46.327	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	446	PHE	0	0.005	0.013	43.162	0.002	0.002	0.000	0.000	0.000	0.000
402	A	447	TYR	0	-0.005	-0.002	40.846	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	448	PHE	0	0.011	0.005	40.876	0.000	0.000	0.000	0.000	0.000	0.000
404	A	449	ASN	0	-0.032	-0.029	35.984	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	450	SER	0	0.046	0.027	35.543	0.001	0.001	0.000	0.000	0.000	0.000
406	A	451	GLN	0	-0.042	-0.051	30.882	0.002	0.002	0.000	0.000	0.000	0.000
407	A	452	THR	0	-0.013	0.014	30.953	0.006	0.006	0.000	0.000	0.000	0.000
408	A	453	LEU	0	0.002	-0.006	28.633	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	454	GLU	-1	-0.676	-0.794	29.266	0.092	0.092	0.000	0.000	0.000	0.000
410	A	455	MET	0	0.012	0.016	33.197	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	456	ALA	0	-0.030	-0.008	35.276	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	457	ASP	-1	-0.800	-0.912	34.078	0.086	0.086	0.000	0.000	0.000	0.000
413	A	458	ARG	1	0.792	0.895	33.640	-0.069	-0.069	0.000	0.000	0.000	0.000
414	A	459	GLY	0	0.016	0.019	39.286	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	460	SER	0	0.044	0.029	38.516	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	461	ILE	0	-0.043	-0.040	38.811	0.002	0.002	0.000	0.000	0.000	0.000
417	A	462	GLY	0	0.021	0.026	41.916	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	463	GLN	0	-0.034	-0.038	44.510	0.005	0.005	0.000	0.000	0.000	0.000
419	A	464	LEU	0	-0.001	-0.011	45.622	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	465	LEU	0	-0.017	0.002	48.099	0.002	0.002	0.000	0.000	0.000	0.000
421	A	466	VAL	0	0.004	0.008	48.081	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	467	ASN	0	-0.015	-0.016	51.222	0.002	0.002	0.000	0.000	0.000	0.000
423	A	468	PRO	0	-0.017	-0.012	53.289	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	469	VAL	0	-0.035	0.016	53.754	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	470	PRO	0	0.027	-0.002	53.895	0.000	0.000	0.000	0.000	0.000	0.000
426	A	471	ARG	1	0.996	0.993	56.039	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:GLN)