FMO DATABASE

FMODB ID: G67Z1

Calculation Name: 3CDI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CDI

Chain ID: A

ChEMBL ID:

UniProt ID: P05055

Base Structure: X-ray

Registration Date: 2023-06-26

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	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9939682.554063
FMO2-HF: Nuclear repulsion	9740501.015936
FMO2-HF: Total energy	-199181.538128
FMO2-MP2: Total energy	-199760.303552

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:25:LEU)

Summations of interaction energy for fragment #1(A:25:LEU)

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.
-9.118	-4.936	8.839	-4.115	-8.907	-0.018

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.044

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	27	PRO	0	-0.011	0.009	3.767	-0.865	1.380	-0.026	-0.999	-1.220	-0.002
4	A	28	ILE	0	0.048	0.035	5.728	0.185	0.185	0.000	0.000	0.000	0.000
5	A	29	VAL	0	-0.016	-0.018	9.444	0.032	0.032	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.962	0.992	11.880	0.232	0.232	0.000	0.000	0.000	0.000
7	A	31	LYS	1	0.915	0.947	15.370	0.453	0.453	0.000	0.000	0.000	0.000
8	A	32	PHE	0	0.008	0.010	18.151	0.024	0.024	0.000	0.000	0.000	0.000
9	A	33	GLN	0	0.047	0.024	21.856	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	34	TYR	0	-0.062	-0.049	24.672	0.014	0.014	0.000	0.000	0.000	0.000
11	A	35	GLY	0	0.063	0.019	26.439	0.001	0.001	0.000	0.000	0.000	0.000
12	A	36	GLN	0	-0.014	0.006	29.588	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	37	HIS	1	0.870	0.925	24.985	0.149	0.149	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.062	-0.003	21.082	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	39	VAL	0	0.050	0.009	19.235	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	40	THR	0	-0.063	-0.042	14.209	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	41	LEU	0	-0.011	-0.006	14.541	0.006	0.006	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.903	-0.944	8.084	-1.219	-1.219	0.000	0.000	0.000	0.000
19	A	43	THR	0	0.014	0.003	9.124	0.093	0.093	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.058	0.030	6.248	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	45	MET	0	-0.033	-0.005	1.877	-0.972	-1.268	4.413	-1.023	-3.095	-0.001
22	A	46	MET	0	-0.025	-0.022	2.733	-3.135	-0.802	0.698	-1.346	-1.685	-0.018
23	A	47	ALA	0	0.006	-0.002	5.253	0.214	0.243	-0.001	0.000	-0.028	0.000
24	A	48	ARG	1	0.981	0.979	2.204	-3.504	-3.633	3.755	-0.747	-2.879	0.003
25	A	49	GLN	0	-0.027	-0.014	6.545	0.000	0.000	0.000	0.000	0.000	0.000
26	A	50	ALA	0	-0.007	0.030	9.865	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	51	THR	0	0.001	-0.005	11.325	0.049	0.049	0.000	0.000	0.000	0.000
28	A	52	ALA	0	0.027	0.022	11.468	0.036	0.036	0.000	0.000	0.000	0.000
29	A	53	ALA	0	-0.031	-0.003	9.266	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	54	VAL	0	-0.006	-0.001	10.326	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	55	MET	0	-0.021	0.010	10.456	0.070	0.070	0.000	0.000	0.000	0.000
32	A	56	VAL	0	-0.008	0.028	12.497	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	57	SER	0	0.003	-0.013	15.450	0.014	0.014	0.000	0.000	0.000	0.000
34	A	58	MET	0	0.008	0.009	17.442	0.010	0.010	0.000	0.000	0.000	0.000
35	A	59	ASP	-1	-0.783	-0.883	21.120	-0.197	-0.197	0.000	0.000	0.000	0.000
36	A	60	ASP	-1	-0.908	-0.947	19.459	-0.286	-0.286	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.061	-0.009	19.995	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	62	ALA	0	-0.019	-0.008	15.160	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	63	VAL	0	0.000	-0.007	16.773	0.018	0.018	0.000	0.000	0.000	0.000
40	A	64	PHE	0	0.000	-0.015	8.964	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	65	VAL	0	-0.024	-0.011	13.976	0.044	0.044	0.000	0.000	0.000	0.000
42	A	66	THR	0	-0.014	-0.010	12.181	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	67	VAL	0	0.069	0.017	14.041	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	68	VAL	0	-0.011	-0.009	14.958	0.039	0.039	0.000	0.000	0.000	0.000
45	A	69	GLY	0	0.057	0.036	17.101	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	70	GLN	0	-0.035	-0.014	19.823	0.026	0.026	0.000	0.000	0.000	0.000
47	A	71	LYS	1	0.963	0.974	20.113	-0.215	-0.215	0.000	0.000	0.000	0.000
48	A	72	LYS	1	0.913	0.946	22.563	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	73	ALA	0	0.076	0.059	26.210	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	74	LYS	1	0.906	0.950	28.642	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	75	PRO	0	-0.002	0.001	31.213	0.001	0.001	0.000	0.000	0.000	0.000
52	A	76	GLY	0	0.120	0.074	34.604	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	77	GLN	0	-0.104	-0.074	31.371	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	78	ASP	-1	-0.763	-0.866	34.883	0.041	0.041	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.059	-0.062	31.810	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	80	PHE	0	0.041	0.036	26.097	0.003	0.003	0.000	0.000	0.000	0.000
57	A	81	PRO	0	-0.063	-0.015	27.537	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.011	0.019	24.352	0.004	0.004	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.023	-0.026	24.321	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	84	VAL	0	0.036	0.020	22.660	0.001	0.001	0.000	0.000	0.000	0.000
61	A	85	ASN	0	-0.045	-0.032	21.350	0.007	0.007	0.000	0.000	0.000	0.000
62	A	86	TYR	0	0.040	0.027	21.416	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	87	GLN	0	-0.065	-0.045	19.166	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	88	GLU	-1	-0.837	-0.931	21.074	-0.144	-0.144	0.000	0.000	0.000	0.000
65	A	89	ARG	1	0.846	0.935	17.121	0.150	0.150	0.000	0.000	0.000	0.000
66	A	90	THR	0	0.023	-0.010	21.283	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	91	TYR	0	0.059	0.021	15.358	0.015	0.015	0.000	0.000	0.000	0.000
68	A	92	ALA	0	-0.040	0.018	19.489	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	93	ALA	0	0.020	0.012	20.430	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	94	GLY	0	0.003	0.004	22.418	0.008	0.008	0.000	0.000	0.000	0.000
71	A	95	ARG	1	0.906	0.952	23.778	0.138	0.138	0.000	0.000	0.000	0.000
72	A	96	ILE	0	0.024	0.009	24.800	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	97	PRO	0	-0.064	-0.020	25.597	0.006	0.006	0.000	0.000	0.000	0.000
74	A	98	GLY	0	0.045	0.026	28.564	0.001	0.001	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.906	1.031	24.467	0.079	0.079	0.000	0.000	0.000	0.000
76	A	107	PRO	0	-0.010	-0.059	26.878	0.007	0.007	0.000	0.000	0.000	0.000
77	A	108	SER	0	0.017	-0.008	28.622	0.004	0.004	0.000	0.000	0.000	0.000
78	A	109	GLU	-1	-0.813	-0.943	30.325	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.004	-0.006	31.305	0.001	0.001	0.000	0.000	0.000	0.000
80	A	111	GLU	-1	-0.819	-0.915	25.256	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	112	THR	0	-0.032	-0.014	27.438	0.002	0.002	0.000	0.000	0.000	0.000
82	A	113	LEU	0	-0.026	-0.013	29.553	0.004	0.004	0.000	0.000	0.000	0.000
83	A	114	ILE	0	0.044	0.021	25.680	0.004	0.004	0.000	0.000	0.000	0.000
84	A	115	ALA	0	-0.015	0.005	25.778	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	116	ARG	1	0.934	0.961	26.795	0.020	0.020	0.000	0.000	0.000	0.000
86	A	117	LEU	0	0.016	0.006	28.447	0.004	0.004	0.000	0.000	0.000	0.000
87	A	118	ILE	0	0.011	0.008	22.703	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	119	ASP	-1	-0.838	-0.898	26.341	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.786	0.853	27.606	0.035	0.035	0.000	0.000	0.000	0.000
90	A	121	PRO	0	0.003	0.017	27.466	0.004	0.004	0.000	0.000	0.000	0.000
91	A	122	ILE	0	0.017	0.003	23.745	0.003	0.003	0.000	0.000	0.000	0.000
92	A	123	ARG	1	0.809	0.875	27.093	0.001	0.001	0.000	0.000	0.000	0.000
93	A	124	PRO	0	0.005	0.002	29.128	0.007	0.007	0.000	0.000	0.000	0.000
94	A	125	LEU	0	0.006	0.014	27.240	0.002	0.002	0.000	0.000	0.000	0.000
95	A	126	PHE	0	-0.061	-0.027	23.494	0.006	0.006	0.000	0.000	0.000	0.000
96	A	127	PRO	0	-0.038	-0.014	27.727	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	128	GLU	-1	-0.845	-0.925	30.940	0.035	0.035	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.083	0.048	33.893	0.004	0.004	0.000	0.000	0.000	0.000
99	A	130	PHE	0	-0.085	-0.047	24.146	0.010	0.010	0.000	0.000	0.000	0.000
100	A	131	VAL	0	0.008	0.005	30.067	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	132	ASN	0	-0.087	-0.048	24.719	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.919	-0.959	24.139	0.061	0.061	0.000	0.000	0.000	0.000
103	A	134	VAL	0	-0.001	-0.006	21.132	0.014	0.014	0.000	0.000	0.000	0.000
104	A	135	GLN	0	-0.027	-0.007	19.947	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	136	VAL	0	0.000	0.007	18.757	0.004	0.004	0.000	0.000	0.000	0.000
106	A	137	ILE	0	-0.044	-0.020	16.828	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	138	ALA	0	0.024	0.012	16.851	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	139	THR	0	-0.041	-0.019	15.695	0.014	0.014	0.000	0.000	0.000	0.000
109	A	140	VAL	0	0.025	0.012	16.705	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	141	VAL	0	-0.053	-0.047	13.392	0.010	0.010	0.000	0.000	0.000	0.000
111	A	142	SER	0	-0.014	-0.019	16.517	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	143	VAL	0	0.024	-0.005	18.643	0.006	0.006	0.000	0.000	0.000	0.000
113	A	144	ASN	0	0.089	0.052	22.247	0.019	0.019	0.000	0.000	0.000	0.000
114	A	145	PRO	0	-0.048	-0.049	24.550	0.010	0.010	0.000	0.000	0.000	0.000
115	A	146	GLN	0	0.054	0.027	27.646	0.018	0.018	0.000	0.000	0.000	0.000
116	A	147	VAL	0	-0.017	-0.005	24.342	0.010	0.010	0.000	0.000	0.000	0.000
117	A	148	ASN	0	0.035	0.031	25.215	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	149	PRO	0	0.069	0.016	22.144	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	150	ASP	-1	-0.765	-0.850	23.023	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	151	ILE	0	0.060	0.007	24.624	0.002	0.002	0.000	0.000	0.000	0.000
121	A	152	VAL	0	-0.024	-0.002	19.421	0.000	0.000	0.000	0.000	0.000	0.000
122	A	153	ALA	0	0.003	-0.015	20.079	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	154	MET	0	-0.062	-0.017	20.833	0.008	0.008	0.000	0.000	0.000	0.000
124	A	155	ILE	0	0.016	0.012	19.675	0.007	0.007	0.000	0.000	0.000	0.000
125	A	156	GLY	0	0.019	-0.019	17.575	0.002	0.002	0.000	0.000	0.000	0.000
126	A	157	ALA	0	0.003	-0.005	17.491	0.011	0.011	0.000	0.000	0.000	0.000
127	A	158	SER	0	0.008	0.020	19.589	0.026	0.026	0.000	0.000	0.000	0.000
128	A	159	ALA	0	0.001	0.011	16.576	0.017	0.017	0.000	0.000	0.000	0.000
129	A	160	ALA	0	0.000	-0.016	14.988	0.023	0.023	0.000	0.000	0.000	0.000
130	A	161	LEU	0	0.015	0.010	15.918	0.038	0.038	0.000	0.000	0.000	0.000
131	A	162	SER	0	0.027	0.029	18.965	0.027	0.027	0.000	0.000	0.000	0.000
132	A	163	LEU	0	-0.011	-0.017	12.779	0.027	0.027	0.000	0.000	0.000	0.000
133	A	164	SER	0	-0.030	-0.039	15.281	0.054	0.054	0.000	0.000	0.000	0.000
134	A	165	GLY	0	0.003	0.004	16.268	0.039	0.039	0.000	0.000	0.000	0.000
135	A	166	ILE	0	-0.050	-0.017	18.559	0.007	0.007	0.000	0.000	0.000	0.000
136	A	167	PRO	0	0.000	-0.011	21.242	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	168	PHE	0	0.028	0.009	22.803	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	169	ASN	0	-0.036	-0.007	25.021	0.004	0.004	0.000	0.000	0.000	0.000
139	A	170	GLY	0	-0.011	0.039	25.078	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	171	PRO	0	-0.081	-0.054	22.598	0.005	0.005	0.000	0.000	0.000	0.000
141	A	172	ILE	0	0.043	-0.001	24.434	0.003	0.003	0.000	0.000	0.000	0.000
142	A	173	GLY	0	0.037	0.020	24.849	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	174	ALA	0	-0.042	-0.036	26.065	0.006	0.006	0.000	0.000	0.000	0.000
144	A	175	ALA	0	-0.023	0.001	27.750	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	176	ARG	1	0.816	0.887	29.337	0.095	0.095	0.000	0.000	0.000	0.000
146	A	177	VAL	0	-0.050	-0.025	32.455	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	178	GLY	0	0.034	0.021	35.883	0.002	0.002	0.000	0.000	0.000	0.000
148	A	179	TYR	0	-0.046	-0.026	38.175	0.003	0.003	0.000	0.000	0.000	0.000
149	A	180	ILE	0	0.070	0.033	38.946	0.001	0.001	0.000	0.000	0.000	0.000
150	A	181	ASN	0	-0.038	-0.016	43.098	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ASP	-1	-0.951	-0.982	46.297	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	183	GLN	0	-0.031	-0.009	42.654	0.000	0.000	0.000	0.000	0.000	0.000
153	A	184	TYR	0	-0.064	-0.057	39.121	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	185	VAL	0	0.008	0.014	35.526	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	186	LEU	0	0.005	-0.006	29.792	0.002	0.002	0.000	0.000	0.000	0.000
156	A	187	ASN	0	-0.054	-0.030	28.514	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	188	PRO	0	-0.006	0.012	31.320	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.027	-0.040	31.268	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	190	GLN	0	-0.037	-0.035	31.550	0.013	0.013	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.914	-0.971	33.347	-0.098	-0.098	0.000	0.000	0.000	0.000
161	A	192	GLU	-1	-0.823	-0.881	34.343	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	193	LEU	0	-0.051	-0.043	34.136	0.006	0.006	0.000	0.000	0.000	0.000
163	A	194	LYS	1	0.865	0.953	37.301	0.089	0.089	0.000	0.000	0.000	0.000
164	A	195	GLU	-1	-0.909	-0.935	40.461	-0.059	-0.059	0.000	0.000	0.000	0.000
165	A	196	SER	0	-0.029	-0.005	39.458	0.002	0.002	0.000	0.000	0.000	0.000
166	A	197	LYS	1	0.914	0.958	41.650	0.048	0.048	0.000	0.000	0.000	0.000
167	A	198	LEU	0	-0.065	-0.056	39.435	0.004	0.004	0.000	0.000	0.000	0.000
168	A	199	ASP	-1	-0.833	-0.888	35.355	-0.075	-0.075	0.000	0.000	0.000	0.000
169	A	200	LEU	0	0.021	-0.001	35.912	0.004	0.004	0.000	0.000	0.000	0.000
170	A	201	VAL	0	-0.029	-0.009	30.631	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	202	VAL	0	0.019	0.029	32.791	0.006	0.006	0.000	0.000	0.000	0.000
172	A	203	ALA	0	0.000	-0.007	29.081	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	204	GLY	0	0.051	0.030	30.211	0.006	0.006	0.000	0.000	0.000	0.000
174	A	205	THR	0	0.034	0.021	29.101	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	206	GLU	-1	-0.939	-0.974	30.063	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	207	ALA	0	-0.006	-0.002	31.603	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	208	ALA	0	0.007	0.001	33.916	0.001	0.001	0.000	0.000	0.000	0.000
178	A	209	VAL	0	-0.016	0.013	33.628	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	210	LEU	0	0.013	-0.006	30.418	0.003	0.003	0.000	0.000	0.000	0.000
180	A	211	MET	0	-0.046	0.006	30.812	0.003	0.003	0.000	0.000	0.000	0.000
181	A	212	VAL	0	0.022	-0.004	34.027	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	213	GLU	-1	-0.841	-0.914	34.556	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	214	SER	0	-0.041	-0.034	36.234	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	215	GLU	-1	-0.941	-0.978	38.716	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	216	ALA	0	-0.021	-0.016	41.051	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	217	GLN	0	-0.005	-0.017	43.775	0.003	0.003	0.000	0.000	0.000	0.000
187	A	218	LEU	0	-0.056	-0.029	46.688	0.001	0.001	0.000	0.000	0.000	0.000
188	A	219	LEU	0	0.025	0.037	44.430	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	SER	0	0.049	0.024	48.503	0.002	0.002	0.000	0.000	0.000	0.000
190	A	221	GLU	-1	-0.768	-0.928	47.742	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	222	ASP	-1	-0.889	-0.938	46.906	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	223	GLN	0	0.012	0.018	46.258	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	MET	0	-0.013	0.027	42.566	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	225	LEU	0	0.023	-0.002	42.260	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	226	GLY	0	0.021	0.007	42.232	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	227	ALA	0	0.005	-0.001	39.425	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	228	VAL	0	0.003	-0.006	37.775	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	229	VAL	0	0.009	0.006	37.212	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	230	PHE	0	0.039	0.026	35.938	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	231	GLY	0	0.019	-0.012	34.343	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	232	HIS	0	-0.070	-0.031	32.792	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	233	GLU	-1	-0.897	-0.951	33.036	-0.044	-0.044	0.000	0.000	0.000	0.000
203	A	234	GLN	0	-0.018	-0.019	32.218	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	235	GLN	0	-0.039	-0.023	28.543	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	236	GLN	0	0.014	0.005	27.889	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	237	VAL	0	-0.009	0.001	25.733	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	238	VAL	0	-0.022	-0.006	22.728	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	239	ILE	0	0.020	0.024	23.225	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	240	GLN	0	0.015	0.008	24.374	0.011	0.011	0.000	0.000	0.000	0.000
210	A	241	ASN	0	-0.060	-0.049	20.345	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	242	ILE	0	0.004	0.007	19.204	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	243	ASN	0	0.053	0.013	19.497	0.020	0.020	0.000	0.000	0.000	0.000
213	A	244	GLU	-1	-0.959	-0.983	20.333	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	245	LEU	0	0.007	0.009	13.131	0.008	0.008	0.000	0.000	0.000	0.000
215	A	246	VAL	0	-0.028	-0.014	15.789	0.024	0.024	0.000	0.000	0.000	0.000
216	A	247	LYS	1	0.873	0.947	17.599	0.023	0.023	0.000	0.000	0.000	0.000
217	A	248	GLU	-1	-0.975	-0.978	13.602	-0.122	-0.122	0.000	0.000	0.000	0.000
218	A	249	ALA	0	-0.034	-0.033	11.308	0.041	0.041	0.000	0.000	0.000	0.000
219	A	250	GLY	0	-0.039	-0.007	12.709	0.048	0.048	0.000	0.000	0.000	0.000
220	A	251	LYS	1	0.847	0.936	10.878	-0.332	-0.332	0.000	0.000	0.000	0.000
221	A	252	PRO	0	-0.011	-0.002	15.358	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	253	ARG	1	0.846	0.916	18.108	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	254	TRP	0	-0.063	-0.038	18.448	0.013	0.013	0.000	0.000	0.000	0.000
224	A	255	ASP	-1	-0.944	-0.966	22.427	0.131	0.131	0.000	0.000	0.000	0.000
225	A	256	TRP	0	-0.077	-0.028	25.633	0.004	0.004	0.000	0.000	0.000	0.000
226	A	257	GLN	0	0.009	0.006	27.070	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	258	PRO	0	-0.009	-0.038	30.772	0.002	0.002	0.000	0.000	0.000	0.000
228	A	259	GLU	-1	-0.956	-0.958	33.117	0.067	0.067	0.000	0.000	0.000	0.000
229	A	260	PRO	0	-0.043	-0.039	35.023	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	261	VAL	0	0.133	0.088	38.846	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	262	ASN	0	0.078	0.052	41.629	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	263	GLU	-1	-0.939	-0.991	44.720	0.040	0.040	0.000	0.000	0.000	0.000
233	A	264	ALA	0	-0.042	-0.020	46.749	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	265	LEU	0	0.022	0.015	48.328	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	266	ASN	0	0.037	-0.007	46.404	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	267	ALA	0	-0.097	-0.030	49.938	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	268	ARG	1	0.880	0.927	52.318	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	269	VAL	0	0.066	0.049	51.510	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	270	ALA	0	0.013	-0.010	53.055	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	271	ALA	0	-0.027	-0.006	54.959	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	272	LEU	0	-0.025	-0.002	57.861	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	273	ALA	0	-0.011	0.007	56.233	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	274	GLU	-1	-0.913	-0.959	54.403	0.017	0.017	0.000	0.000	0.000	0.000
244	A	275	ALA	0	-0.002	-0.006	57.186	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	276	ARG	1	0.896	0.923	60.690	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	277	LEU	0	0.033	0.008	55.644	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	278	SER	0	-0.007	-0.008	58.801	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	279	ASP	-1	-0.948	-0.965	59.759	0.010	0.010	0.000	0.000	0.000	0.000
249	A	280	ALA	0	0.007	0.002	60.798	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	281	TYR	0	-0.092	-0.073	55.334	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	282	ARG	1	0.850	0.931	60.737	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	283	ILE	0	-0.042	0.022	63.895	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	284	THR	0	0.017	-0.012	64.138	0.000	0.000	0.000	0.000	0.000	0.000
254	A	285	ASP	-1	-0.905	-0.938	64.719	0.004	0.004	0.000	0.000	0.000	0.000
255	A	286	LYS	1	0.996	0.996	59.746	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	287	GLN	0	-0.078	-0.054	62.490	0.001	0.001	0.000	0.000	0.000	0.000
257	A	288	GLU	-1	-0.889	-0.950	63.993	0.007	0.007	0.000	0.000	0.000	0.000
258	A	289	ARG	1	0.953	0.978	58.062	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	290	TYR	0	-0.034	-0.025	57.096	0.000	0.000	0.000	0.000	0.000	0.000
260	A	291	ALA	0	0.039	0.045	60.787	0.001	0.001	0.000	0.000	0.000	0.000
261	A	292	GLN	0	0.052	0.027	63.347	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	VAL	0	-0.017	-0.014	57.034	0.001	0.001	0.000	0.000	0.000	0.000
263	A	294	ASP	-1	-0.860	-0.942	58.273	0.014	0.014	0.000	0.000	0.000	0.000
264	A	295	VAL	0	-0.070	0.000	60.026	0.001	0.001	0.000	0.000	0.000	0.000
265	A	296	ILE	0	-0.077	-0.032	58.708	0.001	0.001	0.000	0.000	0.000	0.000
266	A	297	LYS	1	0.903	0.949	52.664	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	298	SER	0	-0.017	-0.014	57.691	0.001	0.001	0.000	0.000	0.000	0.000
268	A	299	GLU	-1	-0.877	-0.936	60.011	0.016	0.016	0.000	0.000	0.000	0.000
269	A	300	THR	0	-0.036	-0.033	56.590	0.001	0.001	0.000	0.000	0.000	0.000
270	A	301	ILE	0	0.038	0.022	54.273	0.001	0.001	0.000	0.000	0.000	0.000
271	A	302	ALA	0	-0.012	-0.012	57.260	0.001	0.001	0.000	0.000	0.000	0.000
272	A	303	THR	0	-0.063	-0.031	60.318	0.000	0.000	0.000	0.000	0.000	0.000
273	A	304	LEU	0	0.019	0.012	54.671	0.001	0.001	0.000	0.000	0.000	0.000
274	A	305	LEU	0	-0.078	-0.029	54.643	0.001	0.001	0.000	0.000	0.000	0.000
275	A	306	ALA	0	-0.024	-0.006	57.915	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	GLU	-1	-1.008	-1.000	58.800	0.026	0.026	0.000	0.000	0.000	0.000
277	A	308	ASP	-1	-0.926	-0.977	53.487	0.037	0.037	0.000	0.000	0.000	0.000
278	A	309	GLU	-1	-0.925	-0.962	55.273	0.030	0.030	0.000	0.000	0.000	0.000
279	A	310	THR	0	-0.125	-0.075	52.010	0.002	0.002	0.000	0.000	0.000	0.000
280	A	311	LEU	0	-0.008	-0.009	50.738	0.001	0.001	0.000	0.000	0.000	0.000
281	A	312	ASP	-1	-0.906	-0.943	46.110	0.037	0.037	0.000	0.000	0.000	0.000
282	A	313	GLU	-1	-0.885	-0.955	49.470	0.024	0.024	0.000	0.000	0.000	0.000
283	A	314	ASN	0	-0.028	-0.004	45.316	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	315	GLU	-1	-0.841	-0.918	44.903	0.039	0.039	0.000	0.000	0.000	0.000
285	A	316	LEU	0	0.006	-0.002	47.112	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	317	GLY	0	-0.050	-0.037	50.505	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	318	GLU	-1	-0.984	-0.989	43.166	0.032	0.032	0.000	0.000	0.000	0.000
288	A	319	ILE	0	-0.004	0.011	47.008	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	320	LEU	0	-0.042	-0.026	48.698	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	321	HIS	0	-0.053	-0.032	46.820	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	322	ALA	0	0.044	0.021	46.672	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	323	ILE	0	0.018	0.018	48.317	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	324	GLU	-1	-0.808	-0.900	51.380	0.012	0.012	0.000	0.000	0.000	0.000
294	A	325	LYS	1	0.907	0.954	47.486	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	326	ASN	0	0.038	0.013	49.256	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	327	VAL	0	0.033	0.026	50.627	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	328	VAL	0	-0.032	-0.025	52.249	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	329	ARG	1	0.864	0.921	44.824	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	330	SER	0	0.001	0.002	51.367	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	331	ARG	1	0.912	0.962	53.993	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	332	VAL	0	0.016	0.012	52.480	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	333	LEU	0	-0.061	-0.026	49.965	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	334	ALA	0	-0.016	0.002	54.161	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	335	GLY	0	-0.050	-0.019	57.317	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	GLU	-1	-0.933	-0.958	58.855	0.005	0.005	0.000	0.000	0.000	0.000
306	A	337	PRO	0	-0.036	-0.016	58.772	0.000	0.000	0.000	0.000	0.000	0.000
307	A	338	ARG	1	0.719	0.822	52.725	0.004	0.004	0.000	0.000	0.000	0.000
308	A	339	ILE	0	0.014	-0.002	53.283	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.860	-0.945	57.151	0.000	0.000	0.000	0.000	0.000	0.000
310	A	341	GLY	0	-0.014	-0.003	59.115	0.000	0.000	0.000	0.000	0.000	0.000
311	A	342	ARG	1	0.722	0.861	54.294	0.003	0.003	0.000	0.000	0.000	0.000
312	A	343	GLU	-1	-0.799	-0.903	59.287	0.000	0.000	0.000	0.000	0.000	0.000
313	A	344	LYS	1	0.946	0.959	54.874	0.005	0.005	0.000	0.000	0.000	0.000
314	A	345	ASP	-1	-0.978	-0.997	55.146	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	346	MET	0	-0.019	0.019	57.338	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	347	ILE	0	-0.034	-0.011	55.165	0.000	0.000	0.000	0.000	0.000	0.000
317	A	348	ARG	1	0.847	0.902	52.419	0.005	0.005	0.000	0.000	0.000	0.000
318	A	349	GLY	0	0.017	0.003	58.895	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	350	LEU	0	-0.023	-0.015	58.001	0.000	0.000	0.000	0.000	0.000	0.000
320	A	351	ASP	-1	-0.803	-0.866	60.453	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	352	VAL	0	0.011	0.002	59.980	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	353	ARG	1	0.820	0.893	61.225	0.009	0.009	0.000	0.000	0.000	0.000
323	A	354	THR	0	0.048	0.018	61.224	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	355	GLY	0	-0.010	0.019	62.096	0.001	0.001	0.000	0.000	0.000	0.000
325	A	356	VAL	0	-0.022	-0.010	60.910	0.001	0.001	0.000	0.000	0.000	0.000
326	A	357	LEU	0	-0.044	-0.025	57.591	0.001	0.001	0.000	0.000	0.000	0.000
327	A	358	PRO	0	0.003	-0.015	61.935	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	359	ARG	1	0.910	0.944	61.333	0.015	0.015	0.000	0.000	0.000	0.000
329	A	360	THR	0	0.006	0.030	56.974	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	361	HIS	0	-0.006	0.008	56.583	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	GLY	0	0.095	0.061	57.823	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	SER	0	-0.069	-0.015	56.888	0.000	0.000	0.000	0.000	0.000	0.000
333	A	364	ALA	0	0.028	-0.003	56.951	0.000	0.000	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.021	-0.011	57.233	0.000	0.000	0.000	0.000	0.000	0.000
335	A	366	PHE	0	0.015	0.013	54.142	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	THR	0	-0.003	-0.007	55.976	0.000	0.000	0.000	0.000	0.000	0.000
337	A	368	ARG	1	0.916	0.958	50.834	0.011	0.011	0.000	0.000	0.000	0.000
338	A	369	GLY	0	0.011	-0.007	55.641	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	GLU	-1	-0.886	-0.929	55.390	0.000	0.000	0.000	0.000	0.000	0.000
340	A	371	THR	0	-0.105	-0.017	51.259	0.000	0.000	0.000	0.000	0.000	0.000
341	A	372	GLN	0	-0.007	-0.010	53.146	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	373	ALA	0	-0.025	-0.017	51.580	0.000	0.000	0.000	0.000	0.000	0.000
343	A	374	LEU	0	-0.003	0.017	53.254	0.000	0.000	0.000	0.000	0.000	0.000
344	A	375	VAL	0	-0.048	-0.023	51.613	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	376	THR	0	-0.013	-0.017	52.610	0.001	0.001	0.000	0.000	0.000	0.000
346	A	377	ALA	0	0.001	0.007	52.314	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	378	THR	0	-0.048	-0.023	51.785	0.001	0.001	0.000	0.000	0.000	0.000
348	A	379	LEU	0	0.012	-0.025	52.492	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	380	GLY	0	0.038	0.004	53.410	0.001	0.001	0.000	0.000	0.000	0.000
350	A	381	THR	0	0.017	0.053	50.754	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	395	ARG	1	0.940	0.969	43.336	0.039	0.039	0.000	0.000	0.000	0.000
352	A	396	THR	0	0.036	-0.008	40.017	0.001	0.001	0.000	0.000	0.000	0.000
353	A	397	ASP	-1	-0.986	-0.933	40.359	-0.058	-0.058	0.000	0.000	0.000	0.000
354	A	398	THR	0	0.088	0.031	41.954	0.003	0.003	0.000	0.000	0.000	0.000
355	A	399	PHE	0	-0.082	-0.044	44.482	0.002	0.002	0.000	0.000	0.000	0.000
356	A	400	LEU	0	-0.026	-0.032	42.456	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	401	PHE	0	0.043	0.016	43.313	0.002	0.002	0.000	0.000	0.000	0.000
358	A	402	HIS	0	-0.022	-0.004	42.555	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	403	TYR	0	0.008	-0.004	42.917	0.001	0.001	0.000	0.000	0.000	0.000
360	A	404	ASN	0	-0.027	-0.015	43.874	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	405	PHE	0	-0.026	-0.021	43.924	0.000	0.000	0.000	0.000	0.000	0.000
362	A	406	PRO	0	-0.010	0.003	45.510	0.001	0.001	0.000	0.000	0.000	0.000
363	A	407	PRO	0	-0.013	-0.015	46.543	0.000	0.000	0.000	0.000	0.000	0.000
364	A	408	TYR	0	0.061	0.034	47.996	0.001	0.001	0.000	0.000	0.000	0.000
365	A	409	SER	0	-0.073	-0.016	48.434	0.000	0.000	0.000	0.000	0.000	0.000
366	A	410	VAL	0	0.007	-0.011	47.437	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	411	GLY	0	0.002	0.014	50.570	0.001	0.001	0.000	0.000	0.000	0.000
368	A	412	GLU	-1	-0.908	-0.942	46.697	0.007	0.007	0.000	0.000	0.000	0.000
369	A	413	THR	0	-0.044	-0.026	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	414	GLY	0	0.047	0.008	45.582	0.001	0.001	0.000	0.000	0.000	0.000
371	A	415	MET	0	-0.031	-0.016	40.448	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	416	VAL	0	0.108	0.040	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	417	GLY	0	0.036	0.016	43.763	0.000	0.000	0.000	0.000	0.000	0.000
374	A	418	SER	0	-0.055	-0.015	40.504	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	419	PRO	0	-0.011	0.014	38.945	0.000	0.000	0.000	0.000	0.000	0.000
376	A	420	LYS	1	0.939	0.950	32.339	0.020	0.020	0.000	0.000	0.000	0.000
377	A	421	ARG	1	0.910	0.969	35.673	0.005	0.005	0.000	0.000	0.000	0.000
378	A	422	ARG	1	0.927	0.946	34.497	0.018	0.018	0.000	0.000	0.000	0.000
379	A	423	GLU	-1	-0.868	-0.942	38.800	-0.017	-0.017	0.000	0.000	0.000	0.000
380	A	424	ILE	0	0.064	0.039	34.349	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	425	GLY	0	-0.015	-0.016	36.694	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	426	HIS	0	0.014	0.006	37.278	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	427	GLY	0	0.059	0.030	40.685	0.000	0.000	0.000	0.000	0.000	0.000
384	A	428	ARG	1	0.883	0.959	35.042	0.048	0.048	0.000	0.000	0.000	0.000
385	A	429	LEU	0	0.047	0.030	39.599	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	430	ALA	0	0.046	0.010	41.152	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	431	LYS	1	0.866	0.945	40.522	0.045	0.045	0.000	0.000	0.000	0.000
388	A	432	ARG	1	0.919	0.961	35.026	0.049	0.049	0.000	0.000	0.000	0.000
389	A	433	GLY	0	0.007	0.007	42.816	0.000	0.000	0.000	0.000	0.000	0.000
390	A	434	VAL	0	0.008	0.006	46.030	0.001	0.001	0.000	0.000	0.000	0.000
391	A	435	LEU	0	-0.031	-0.019	41.840	0.000	0.000	0.000	0.000	0.000	0.000
392	A	436	ALA	0	0.012	0.015	46.237	0.000	0.000	0.000	0.000	0.000	0.000
393	A	437	VAL	0	-0.022	0.009	48.081	0.000	0.000	0.000	0.000	0.000	0.000
394	A	438	MET	0	-0.015	0.013	48.112	0.001	0.001	0.000	0.000	0.000	0.000
395	A	439	PRO	0	-0.016	-0.002	50.842	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	440	ASP	-1	-0.819	-0.934	50.601	-0.041	-0.041	0.000	0.000	0.000	0.000
397	A	441	MET	0	-0.101	-0.006	48.675	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	442	ASP	-1	-0.869	-0.954	51.323	-0.042	-0.042	0.000	0.000	0.000	0.000
399	A	443	LYS	1	0.853	0.937	54.009	0.032	0.032	0.000	0.000	0.000	0.000
400	A	444	PHE	0	0.008	-0.026	53.791	0.002	0.002	0.000	0.000	0.000	0.000
401	A	445	PRO	0	0.039	0.029	53.230	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	446	TYR	0	-0.042	-0.027	53.086	0.001	0.001	0.000	0.000	0.000	0.000
403	A	447	THR	0	-0.049	-0.031	47.618	0.000	0.000	0.000	0.000	0.000	0.000
404	A	448	VAL	0	0.012	-0.003	49.124	0.002	0.002	0.000	0.000	0.000	0.000
405	A	449	ARG	1	0.926	0.964	45.585	0.027	0.027	0.000	0.000	0.000	0.000
406	A	450	VAL	0	0.023	0.006	48.046	0.002	0.002	0.000	0.000	0.000	0.000
407	A	451	VAL	0	-0.041	-0.021	47.672	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	452	SER	0	0.021	0.010	47.812	0.001	0.001	0.000	0.000	0.000	0.000
409	A	453	GLU	-1	-0.878	-0.933	48.340	-0.016	-0.016	0.000	0.000	0.000	0.000
410	A	454	ILE	0	-0.068	-0.029	47.167	0.000	0.000	0.000	0.000	0.000	0.000
411	A	455	THR	0	-0.023	-0.021	50.098	0.001	0.001	0.000	0.000	0.000	0.000
412	A	456	GLU	-1	-0.874	-0.940	52.629	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	457	SER	0	-0.068	-0.054	47.325	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	458	ASN	0	0.130	0.044	50.131	0.001	0.001	0.000	0.000	0.000	0.000
415	A	459	GLY	0	0.083	0.047	49.328	0.000	0.000	0.000	0.000	0.000	0.000
416	A	460	SER	0	-0.005	0.001	46.107	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	461	SER	0	0.085	0.044	46.277	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	462	SER	0	0.034	0.016	43.541	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	463	MET	0	-0.024	0.019	45.062	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	464	ALA	0	0.021	0.016	48.317	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	465	SER	0	-0.034	-0.034	47.403	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	466	VAL	0	-0.011	0.007	47.268	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	467	CYS	0	-0.023	0.016	49.731	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	468	GLY	0	0.049	0.026	53.069	0.000	0.000	0.000	0.000	0.000	0.000
425	A	469	ALA	0	0.010	0.003	50.231	0.000	0.000	0.000	0.000	0.000	0.000
426	A	470	SER	0	-0.002	0.007	52.321	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	471	LEU	0	-0.014	-0.014	54.335	0.000	0.000	0.000	0.000	0.000	0.000
428	A	472	ALA	0	0.024	0.016	54.676	0.000	0.000	0.000	0.000	0.000	0.000
429	A	473	LEU	0	-0.010	-0.017	51.347	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	474	MET	0	-0.029	-0.002	55.824	0.000	0.000	0.000	0.000	0.000	0.000
431	A	475	ASP	-1	-0.835	-0.931	59.134	-0.017	-0.017	0.000	0.000	0.000	0.000
432	A	476	ALA	0	-0.015	-0.007	57.230	0.000	0.000	0.000	0.000	0.000	0.000
433	A	477	GLY	0	-0.061	-0.014	59.341	0.000	0.000	0.000	0.000	0.000	0.000
434	A	478	VAL	0	-0.059	-0.032	53.801	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	479	PRO	0	0.002	0.015	56.568	0.000	0.000	0.000	0.000	0.000	0.000
436	A	480	ILE	0	-0.052	-0.054	54.056	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	481	LYS	1	0.853	0.922	50.860	0.039	0.039	0.000	0.000	0.000	0.000
438	A	482	ALA	0	0.022	0.004	55.470	0.001	0.001	0.000	0.000	0.000	0.000
439	A	483	ALA	0	0.033	0.031	55.299	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	484	VAL	0	-0.017	-0.020	50.292	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	485	ALA	0	0.027	-0.006	52.828	0.001	0.001	0.000	0.000	0.000	0.000
442	A	486	GLY	0	0.015	-0.018	49.402	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	487	ILE	0	-0.026	-0.010	49.150	0.002	0.002	0.000	0.000	0.000	0.000
444	A	488	ALA	0	-0.033	-0.029	46.609	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	489	MET	0	-0.050	0.002	46.746	0.001	0.001	0.000	0.000	0.000	0.000
446	A	490	GLY	0	0.082	0.035	45.864	0.000	0.000	0.000	0.000	0.000	0.000
447	A	491	LEU	0	-0.074	-0.019	45.107	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	492	VAL	0	0.052	0.037	45.418	0.001	0.001	0.000	0.000	0.000	0.000
449	A	493	LYS	1	0.868	0.910	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	494	GLU	-1	-0.895	-0.945	46.349	0.013	0.013	0.000	0.000	0.000	0.000
451	A	495	GLY	0	-0.004	0.010	46.567	0.000	0.000	0.000	0.000	0.000	0.000
452	A	496	ASP	-1	-0.931	-0.983	47.350	0.001	0.001	0.000	0.000	0.000	0.000
453	A	497	ASN	0	-0.062	-0.023	49.961	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	498	TYR	0	0.000	-0.012	48.617	0.000	0.000	0.000	0.000	0.000	0.000
455	A	499	VAL	0	0.016	0.012	50.189	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	500	VAL	0	-0.035	-0.005	49.588	0.000	0.000	0.000	0.000	0.000	0.000
457	A	501	LEU	0	0.011	0.001	49.546	0.000	0.000	0.000	0.000	0.000	0.000
458	A	502	SER	0	0.048	-0.001	50.515	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	503	ASP	-1	-0.814	-0.909	51.487	-0.007	-0.007	0.000	0.000	0.000	0.000
460	A	504	ILE	0	0.003	0.020	45.943	0.001	0.001	0.000	0.000	0.000	0.000
461	A	505	LEU	0	-0.026	-0.016	50.060	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	506	GLY	0	0.001	-0.004	47.741	0.000	0.000	0.000	0.000	0.000	0.000
463	A	507	ASP	-1	-0.907	-0.958	47.219	0.005	0.005	0.000	0.000	0.000	0.000
464	A	508	GLU	-1	-0.771	-0.868	48.664	0.000	0.000	0.000	0.000	0.000	0.000
465	A	509	ASP	-1	-0.953	-0.971	42.211	0.001	0.001	0.000	0.000	0.000	0.000
466	A	510	HIS	0	-0.002	0.003	43.741	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	511	LEU	0	-0.047	-0.031	44.870	0.001	0.001	0.000	0.000	0.000	0.000
468	A	512	GLY	0	0.017	0.004	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	513	ASP	-1	-0.852	-0.913	41.491	0.006	0.006	0.000	0.000	0.000	0.000
470	A	514	MET	0	0.010	0.006	40.462	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	515	ASP	-1	-0.861	-0.918	40.461	-0.010	-0.010	0.000	0.000	0.000	0.000
472	A	516	PHE	0	-0.016	-0.015	41.202	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	517	LYS	1	0.861	0.930	40.763	0.017	0.017	0.000	0.000	0.000	0.000
474	A	518	VAL	0	0.020	0.015	44.065	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	519	ALA	0	0.021	-0.005	46.604	0.002	0.002	0.000	0.000	0.000	0.000
476	A	520	GLY	0	0.050	0.035	47.985	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	521	SER	0	0.048	0.044	50.575	0.002	0.002	0.000	0.000	0.000	0.000
478	A	522	ARG	1	0.911	0.915	54.101	0.018	0.018	0.000	0.000	0.000	0.000
479	A	523	ASP	-1	-0.960	-0.975	55.130	-0.025	-0.025	0.000	0.000	0.000	0.000
480	A	524	GLY	0	-0.019	0.004	51.452	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	525	ILE	0	-0.098	-0.050	45.820	0.001	0.001	0.000	0.000	0.000	0.000
482	A	526	SER	0	-0.031	-0.053	46.634	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	527	ALA	0	-0.010	0.004	42.972	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	528	LEU	0	0.015	0.011	41.557	0.003	0.003	0.000	0.000	0.000	0.000
485	A	529	GLN	0	-0.105	-0.049	37.875	0.000	0.000	0.000	0.000	0.000	0.000
486	A	530	MET	0	-0.005	-0.033	38.368	0.002	0.002	0.000	0.000	0.000	0.000
487	A	531	ASP	-1	-0.764	-0.866	35.167	-0.025	-0.025	0.000	0.000	0.000	0.000
488	A	532	ILE	0	-0.023	-0.009	36.580	0.002	0.002	0.000	0.000	0.000	0.000
489	A	533	LYS	1	0.910	0.968	35.703	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	534	ILE	0	-0.015	0.003	36.898	0.004	0.004	0.000	0.000	0.000	0.000
491	A	535	GLU	-1	-0.868	-0.943	35.432	0.002	0.002	0.000	0.000	0.000	0.000
492	A	536	GLY	0	-0.051	-0.023	38.853	0.001	0.001	0.000	0.000	0.000	0.000
493	A	537	ILE	0	-0.033	-0.038	40.462	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	538	THR	0	0.103	0.051	41.729	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	539	LYS	1	0.950	0.956	42.970	0.023	0.023	0.000	0.000	0.000	0.000
496	A	540	GLU	-1	-0.845	-0.926	44.301	-0.019	-0.019	0.000	0.000	0.000	0.000
497	A	541	ILE	0	-0.005	0.012	45.941	0.000	0.000	0.000	0.000	0.000	0.000
498	A	542	MET	0	0.009	0.010	41.031	0.000	0.000	0.000	0.000	0.000	0.000
499	A	543	GLN	0	-0.006	0.004	45.996	0.001	0.001	0.000	0.000	0.000	0.000
500	A	544	VAL	0	-0.037	-0.008	48.913	0.000	0.000	0.000	0.000	0.000	0.000
501	A	545	ALA	0	0.028	0.007	47.164	0.000	0.000	0.000	0.000	0.000	0.000
502	A	546	LEU	0	0.009	-0.010	45.243	0.000	0.000	0.000	0.000	0.000	0.000
503	A	547	ASN	0	-0.005	0.012	49.050	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	548	GLN	0	-0.014	-0.008	52.459	0.000	0.000	0.000	0.000	0.000	0.000
505	A	549	ALA	0	0.012	-0.004	49.662	0.001	0.001	0.000	0.000	0.000	0.000
506	A	550	LYS	1	0.931	0.972	51.655	0.021	0.021	0.000	0.000	0.000	0.000
507	A	551	GLY	0	-0.006	-0.002	53.450	0.000	0.000	0.000	0.000	0.000	0.000
508	A	552	ALA	0	0.050	0.018	53.584	0.000	0.000	0.000	0.000	0.000	0.000
509	A	553	ARG	1	0.857	0.947	51.132	0.023	0.023	0.000	0.000	0.000	0.000
510	A	554	LEU	0	-0.011	-0.016	54.610	0.000	0.000	0.000	0.000	0.000	0.000
511	A	555	HIS	0	0.011	0.016	57.936	0.000	0.000	0.000	0.000	0.000	0.000
512	A	556	ILE	0	-0.006	-0.013	54.294	0.000	0.000	0.000	0.000	0.000	0.000
513	A	557	LEU	0	-0.010	-0.018	55.444	0.000	0.000	0.000	0.000	0.000	0.000
514	A	558	GLY	0	-0.049	-0.014	58.830	0.000	0.000	0.000	0.000	0.000	0.000
515	A	559	VAL	0	0.011	0.012	61.256	0.000	0.000	0.000	0.000	0.000	0.000
516	A	560	MET	0	-0.050	-0.023	55.630	0.000	0.000	0.000	0.000	0.000	0.000
517	A	561	GLU	-1	-0.913	-0.959	60.613	-0.019	-0.019	0.000	0.000	0.000	0.000
518	A	562	GLN	0	-0.024	0.003	63.079	0.000	0.000	0.000	0.000	0.000	0.000
519	A	563	ALA	0	-0.019	0.004	63.223	0.001	0.001	0.000	0.000	0.000	0.000
520	A	564	ILE	0	-0.057	-0.012	60.637	0.000	0.000	0.000	0.000	0.000	0.000
521	A	565	ASN	0	-0.035	-0.027	64.976	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)