FMO DATABASE

FMODB ID: JL399

Calculation Name: 3NCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NCY

Chain ID: A

ChEMBL ID:

UniProt ID: P60066

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7142047.187366
FMO2-HF: Nuclear repulsion	6981788.056256
FMO2-HF: Total energy	-160259.13111
FMO2-MP2: Total energy	-160721.246049

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:10:VAL)

Summations of interaction energy for fragment #1(A:10:VAL)

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.
-11.017	-10.212	12.063	1.309	-14.177	-0.032

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.030

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	12	LEU	0	0.064	0.013	2.611	4.239	-1.562	0.604	6.807	-1.611	-0.016
4	A	13	ILE	0	0.042	0.028	5.264	-0.242	-0.175	-0.001	-0.004	-0.062	0.000
5	A	14	PRO	0	0.018	0.000	3.673	0.273	0.674	0.003	-0.122	-0.281	0.000
6	A	15	VAL	0	-0.002	0.003	2.239	-0.151	0.438	1.389	-0.714	-1.264	-0.004
7	A	16	THR	0	0.019	0.002	4.926	0.669	0.721	-0.001	-0.009	-0.042	0.000
8	A	17	LEU	0	-0.019	0.015	7.856	0.267	0.267	0.000	0.000	0.000	0.000
9	A	18	MET	0	-0.022	0.006	6.500	0.386	0.386	0.000	0.000	0.000	0.000
10	A	19	VAL	0	-0.044	-0.020	8.550	0.222	0.222	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.002	-0.009	10.711	0.072	0.072	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.008	-0.006	11.919	0.074	0.074	0.000	0.000	0.000	0.000
13	A	22	ASN	0	-0.016	-0.025	11.056	0.000	0.000	0.000	0.000	0.000	0.000
14	A	23	ILE	0	-0.043	0.014	13.956	0.048	0.048	0.000	0.000	0.000	0.000
15	A	24	MET	0	-0.027	-0.005	16.331	0.010	0.010	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.032	0.029	17.849	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.033	0.003	18.884	0.022	0.022	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.024	-0.013	21.276	0.012	0.012	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.003	-0.009	22.653	0.007	0.007	0.000	0.000	0.000	0.000
20	A	29	PHE	0	-0.014	-0.003	25.334	0.011	0.011	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.007	0.005	24.259	0.012	0.012	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.051	0.021	26.602	0.011	0.011	0.000	0.000	0.000	0.000
23	A	32	PRO	0	-0.002	-0.005	29.941	0.008	0.008	0.000	0.000	0.000	0.000
24	A	33	ALA	0	-0.008	0.012	30.387	0.007	0.007	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.020	-0.013	30.775	0.000	0.000	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.018	-0.023	32.627	0.006	0.006	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.016	0.017	35.496	0.003	0.003	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.059	-0.029	36.047	0.005	0.005	0.000	0.000	0.000	0.000
29	A	38	THR	0	0.009	0.006	37.395	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.067	0.002	35.075	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	40	GLY	0	-0.066	-0.036	35.831	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.020	-0.005	36.448	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	42	ALA	0	0.021	0.028	33.445	0.001	0.001	0.000	0.000	0.000	0.000
34	A	43	ILE	0	-0.008	-0.011	31.360	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	44	TYR	0	-0.025	-0.015	32.549	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.024	0.022	33.326	0.005	0.005	0.000	0.000	0.000	0.000
37	A	46	TRP	0	0.025	-0.018	25.271	0.002	0.002	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.003	0.011	28.310	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	48	VAL	0	0.019	0.010	29.164	0.000	0.000	0.000	0.000	0.000	0.000
40	A	49	THR	0	0.015	0.004	25.458	0.007	0.007	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.002	0.003	23.576	0.000	0.000	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.021	-0.001	24.407	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.023	0.012	25.736	0.006	0.006	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.040	0.012	21.307	0.011	0.011	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.009	0.005	19.876	0.000	0.000	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.006	0.022	21.065	0.005	0.005	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.052	0.004	20.294	0.017	0.017	0.000	0.000	0.000	0.000
48	A	57	SER	0	-0.068	-0.042	16.691	0.014	0.014	0.000	0.000	0.000	0.000
49	A	58	MET	0	0.007	-0.008	17.328	0.009	0.009	0.000	0.000	0.000	0.000
50	A	59	VAL	0	-0.015	-0.006	19.654	0.021	0.021	0.000	0.000	0.000	0.000
51	A	60	TYR	0	0.030	-0.002	15.330	0.039	0.039	0.000	0.000	0.000	0.000
52	A	61	ALA	0	-0.015	0.017	14.730	0.051	0.051	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.864	0.938	15.782	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	63	MET	0	0.035	0.034	17.994	0.013	0.013	0.000	0.000	0.000	0.000
55	A	64	SER	0	-0.002	-0.014	12.766	0.025	0.025	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.095	-0.067	14.000	0.040	0.040	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.061	-0.026	15.668	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.776	-0.847	16.519	0.429	0.429	0.000	0.000	0.000	0.000
59	A	68	PRO	0	-0.035	-0.015	11.050	0.014	0.014	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.007	-0.028	12.359	0.085	0.085	0.000	0.000	0.000	0.000
61	A	70	PRO	0	-0.008	-0.020	12.031	0.129	0.129	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.026	0.029	11.898	0.133	0.133	0.000	0.000	0.000	0.000
63	A	72	GLY	0	-0.019	-0.023	13.899	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	73	SER	0	0.054	0.038	15.092	0.020	0.020	0.000	0.000	0.000	0.000
65	A	74	TYR	0	-0.016	-0.029	17.887	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.035	0.012	17.563	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	76	TYR	0	-0.033	-0.030	15.039	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.072	0.035	20.768	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.826	0.904	21.369	-0.328	-0.328	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.773	0.853	18.201	-0.347	-0.347	0.000	0.000	0.000	0.000
71	A	80	CYS	0	-0.046	-0.004	24.469	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	81	PHE	0	0.008	0.006	26.769	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.038	0.037	27.725	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	83	PRO	0	-0.023	-0.024	27.206	0.011	0.011	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.043	0.027	27.592	0.011	0.011	0.000	0.000	0.000	0.000
76	A	85	LEU	0	0.075	0.034	27.473	0.005	0.005	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.026	0.036	23.982	0.007	0.007	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.003	-0.010	23.828	0.010	0.010	0.000	0.000	0.000	0.000
79	A	88	GLN	0	0.027	0.019	25.245	0.002	0.002	0.000	0.000	0.000	0.000
80	A	89	THR	0	-0.011	-0.028	21.149	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	90	ASN	0	0.020	0.020	20.217	0.027	0.027	0.000	0.000	0.000	0.000
82	A	91	VAL	0	-0.019	0.002	21.621	0.002	0.002	0.000	0.000	0.000	0.000
83	A	92	LEU	0	0.009	0.004	23.978	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	93	TYR	0	0.001	-0.043	14.785	0.013	0.013	0.000	0.000	0.000	0.000
85	A	94	TRP	0	0.005	0.004	18.851	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.027	-0.013	20.331	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.031	0.018	20.838	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	97	CYS	0	-0.098	-0.036	16.921	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.008	-0.014	18.635	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.025	-0.018	20.767	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.059	0.040	21.565	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	101	ASN	0	0.001	-0.026	16.604	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	102	ILE	0	-0.016	-0.010	20.892	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.012	0.019	24.406	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	104	MET	0	0.005	0.006	17.269	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	105	VAL	0	0.002	0.011	21.530	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	106	VAL	0	0.019	0.008	23.449	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.004	-0.004	24.698	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.026	0.007	22.853	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.005	-0.017	23.804	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	110	GLY	0	0.013	0.018	26.259	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	111	TYR	0	-0.006	-0.003	25.451	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.056	-0.022	23.830	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.020	-0.016	28.171	0.001	0.001	0.000	0.000	0.000	0.000
105	A	114	TYR	0	-0.033	-0.003	30.937	0.007	0.007	0.000	0.000	0.000	0.000
106	A	115	PHE	0	-0.010	-0.008	30.870	0.003	0.003	0.000	0.000	0.000	0.000
107	A	116	PHE	0	0.007	0.005	32.193	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	117	PRO	0	-0.052	-0.011	34.193	0.003	0.003	0.000	0.000	0.000	0.000
109	A	118	ILE	0	0.025	-0.012	29.864	0.007	0.007	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.026	0.010	33.696	0.006	0.006	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.949	0.975	33.677	0.049	0.049	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.851	-0.914	35.544	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	122	PRO	0	0.045	0.018	35.534	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	LEU	0	0.030	0.002	34.417	0.001	0.001	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.008	0.010	33.482	0.003	0.003	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.024	0.017	29.414	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	126	THR	0	0.035	0.025	29.673	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.025	0.015	29.211	0.004	0.004	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.017	-0.019	27.696	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	CYS	0	-0.042	-0.003	25.298	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.007	-0.004	24.367	0.006	0.006	0.000	0.000	0.000	0.000
122	A	131	ALA	0	-0.013	-0.005	24.506	0.010	0.010	0.000	0.000	0.000	0.000
123	A	132	VAL	0	0.004	-0.006	19.975	0.004	0.004	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.014	0.001	19.810	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	134	TRP	0	0.001	-0.009	19.305	0.029	0.029	0.000	0.000	0.000	0.000
126	A	135	ILE	0	0.009	0.015	17.712	0.019	0.019	0.000	0.000	0.000	0.000
127	A	136	PHE	0	0.029	0.011	13.474	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.012	-0.006	14.576	0.046	0.046	0.000	0.000	0.000	0.000
129	A	138	LEU	0	-0.013	-0.012	15.544	0.062	0.062	0.000	0.000	0.000	0.000
130	A	139	LEU	0	0.002	-0.005	12.242	0.032	0.032	0.000	0.000	0.000	0.000
131	A	140	ASN	0	-0.020	-0.011	10.846	0.010	0.010	0.000	0.000	0.000	0.000
132	A	141	ILE	0	-0.069	-0.025	10.900	0.168	0.168	0.000	0.000	0.000	0.000
133	A	142	VAL	0	-0.003	-0.004	12.055	0.079	0.079	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.074	0.039	8.850	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	144	PRO	0	0.053	0.039	4.956	-0.178	-0.178	0.000	0.000	0.000	0.000
136	A	145	LYS	1	0.919	0.962	2.211	-3.892	-3.617	2.668	-0.693	-2.249	0.008
137	A	146	MET	0	-0.029	-0.013	4.531	-0.680	-0.654	-0.001	-0.012	-0.013	0.000
138	A	147	ILE	0	0.057	0.037	7.458	-0.196	-0.196	0.000	0.000	0.000	0.000
139	A	148	THR	0	0.000	-0.012	3.116	-0.831	-0.479	0.025	-0.083	-0.294	0.000
140	A	149	ARG	1	0.918	0.968	6.133	0.735	0.735	0.000	0.000	0.000	0.000
141	A	150	VAL	0	0.020	0.018	8.347	0.082	0.082	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.044	0.018	9.013	0.048	0.048	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.018	0.002	8.097	0.063	0.063	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.001	-0.007	10.133	0.116	0.116	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.006	0.005	13.357	0.075	0.075	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.006	-0.025	12.011	0.040	0.040	0.000	0.000	0.000	0.000
147	A	156	VAL	0	0.007	0.005	13.118	0.061	0.061	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.017	-0.015	15.625	0.070	0.070	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.011	0.001	17.935	0.044	0.044	0.000	0.000	0.000	0.000
150	A	159	LEU	0	0.001	-0.004	16.417	0.035	0.035	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.010	0.008	19.382	0.026	0.026	0.000	0.000	0.000	0.000
152	A	161	PRO	0	0.007	-0.011	21.975	0.021	0.021	0.000	0.000	0.000	0.000
153	A	162	ILE	0	-0.025	-0.012	20.633	0.016	0.016	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.026	-0.017	20.976	0.010	0.010	0.000	0.000	0.000	0.000
155	A	164	GLY	0	0.003	0.017	23.248	0.008	0.008	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.045	-0.026	26.279	0.019	0.019	0.000	0.000	0.000	0.000
157	A	166	ALA	0	0.014	0.001	27.070	0.005	0.005	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.051	-0.027	29.114	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	168	PHE	0	0.060	0.030	29.408	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.053	-0.009	33.963	0.009	0.009	0.000	0.000	0.000	0.000
161	A	170	TRP	0	0.036	0.000	37.281	0.000	0.000	0.000	0.000	0.000	0.000
162	A	171	PHE	0	-0.016	0.006	36.544	0.004	0.004	0.000	0.000	0.000	0.000
163	A	172	TRP	0	0.020	0.012	38.851	0.004	0.004	0.000	0.000	0.000	0.000
164	A	173	PHE	0	-0.003	0.001	41.046	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.894	0.933	36.567	0.097	0.097	0.000	0.000	0.000	0.000
166	A	175	GLY	0	0.021	0.007	42.192	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.798	-0.911	40.223	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	177	THR	0	0.006	-0.014	43.384	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	TYR	0	-0.019	-0.021	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	MET	0	-0.014	-0.019	47.732	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	180	ALA	0	0.059	0.041	45.962	0.001	0.001	0.000	0.000	0.000	0.000
172	A	181	ALA	0	-0.098	-0.030	45.187	0.002	0.002	0.000	0.000	0.000	0.000
173	A	182	TRP	0	0.003	0.012	41.859	0.002	0.002	0.000	0.000	0.000	0.000
174	A	183	ASN	0	-0.079	-0.036	40.401	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	VAL	0	-0.004	0.017	39.909	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	SER	0	0.013	0.002	41.995	0.002	0.002	0.000	0.000	0.000	0.000
177	A	186	GLY	0	0.011	-0.002	44.665	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	MET	0	0.029	0.047	43.758	0.003	0.003	0.000	0.000	0.000	0.000
179	A	188	ASN	0	0.027	-0.002	44.891	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	189	THR	0	0.062	0.019	42.010	0.001	0.001	0.000	0.000	0.000	0.000
181	A	190	PHE	0	0.027	0.019	39.343	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	191	GLY	0	0.051	0.013	39.557	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	ALA	0	-0.007	0.011	39.904	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	ILE	0	0.018	0.013	35.564	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	194	GLN	0	-0.008	-0.008	35.158	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.028	-0.023	35.334	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	THR	0	0.026	0.016	31.982	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.047	-0.011	30.704	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	198	ASN	0	0.017	0.008	30.338	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	199	VAL	0	-0.009	0.013	29.102	0.002	0.002	0.000	0.000	0.000	0.000
191	A	200	THR	0	-0.017	-0.017	27.235	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	201	LEU	0	-0.033	-0.001	25.890	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	202	TRP	0	0.042	0.014	24.707	0.003	0.003	0.000	0.000	0.000	0.000
194	A	203	SER	0	-0.064	-0.031	23.427	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.038	0.005	19.264	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.002	0.010	18.589	0.005	0.005	0.000	0.000	0.000	0.000
197	A	206	GLY	0	0.072	0.026	15.116	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	207	VAL	0	0.056	0.029	13.410	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.820	-0.842	13.339	0.196	0.196	0.000	0.000	0.000	0.000
200	A	209	SER	0	0.027	0.002	9.943	0.119	0.119	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.001	-0.010	7.501	0.206	0.206	0.000	0.000	0.000	0.000
202	A	211	SER	0	-0.051	-0.035	8.464	0.280	0.280	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.004	0.013	11.401	0.103	0.103	0.000	0.000	0.000	0.000
204	A	213	ALA	0	0.034	0.027	6.395	0.136	0.136	0.000	0.000	0.000	0.000
205	A	214	ALA	0	0.010	0.014	7.072	0.980	0.980	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.058	0.049	8.044	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	216	VAL	0	-0.044	-0.025	3.488	0.269	0.690	0.015	-0.130	-0.306	0.001
208	A	217	VAL	0	0.034	0.025	2.644	-2.848	-1.507	1.665	-1.340	-1.666	0.007
209	A	218	LYS	1	0.770	0.844	2.389	-10.011	-7.824	5.661	-2.099	-5.749	-0.026
210	A	219	ASN	0	0.022	0.000	3.175	-1.033	-0.138	0.036	-0.292	-0.640	-0.002
211	A	220	PRO	0	0.082	0.043	6.089	-0.269	-0.269	0.000	0.000	0.000	0.000
212	A	221	LYS	1	0.886	0.961	8.577	-0.455	-0.455	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.935	0.967	10.254	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	223	ASN	0	0.008	-0.006	5.570	-0.543	-0.543	0.000	0.000	0.000	0.000
215	A	224	VAL	0	0.060	0.040	7.645	-0.140	-0.140	0.000	0.000	0.000	0.000
216	A	225	PRO	0	-0.004	0.010	9.069	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	226	ILE	0	0.015	0.010	10.148	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	227	ALA	0	0.001	-0.007	7.384	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	228	THR	0	-0.039	-0.021	9.486	0.026	0.026	0.000	0.000	0.000	0.000
220	A	229	ILE	0	0.006	0.000	12.360	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	230	GLY	0	0.009	0.008	12.962	0.006	0.006	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.021	0.003	12.277	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.027	0.006	13.021	0.033	0.033	0.000	0.000	0.000	0.000
224	A	233	LEU	0	-0.012	-0.004	16.427	0.018	0.018	0.000	0.000	0.000	0.000
225	A	234	ILE	0	0.001	-0.002	13.390	0.011	0.011	0.000	0.000	0.000	0.000
226	A	235	ALA	0	0.065	0.024	16.812	0.023	0.023	0.000	0.000	0.000	0.000
227	A	236	ALA	0	-0.018	-0.010	18.418	0.026	0.026	0.000	0.000	0.000	0.000
228	A	237	VAL	0	-0.012	0.000	20.943	0.020	0.020	0.000	0.000	0.000	0.000
229	A	238	CYS	0	-0.030	-0.015	19.483	0.005	0.005	0.000	0.000	0.000	0.000
230	A	239	TYR	0	-0.001	-0.017	20.967	0.006	0.006	0.000	0.000	0.000	0.000
231	A	240	VAL	0	0.012	0.029	24.236	0.016	0.016	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.007	0.010	24.925	0.013	0.013	0.000	0.000	0.000	0.000
233	A	242	SER	0	0.044	0.036	25.463	0.010	0.010	0.000	0.000	0.000	0.000
234	A	243	THR	0	-0.011	-0.048	27.427	0.015	0.015	0.000	0.000	0.000	0.000
235	A	244	THR	0	-0.087	-0.066	29.795	0.010	0.010	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.021	0.026	30.280	0.009	0.009	0.000	0.000	0.000	0.000
237	A	246	ILE	0	-0.006	0.009	29.290	0.005	0.005	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.074	-0.012	33.138	0.009	0.009	0.000	0.000	0.000	0.000
239	A	248	GLY	0	0.012	-0.012	35.591	0.007	0.007	0.000	0.000	0.000	0.000
240	A	249	MET	0	0.024	0.020	35.921	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.022	0.029	32.869	0.006	0.006	0.000	0.000	0.000	0.000
242	A	251	PRO	0	-0.012	-0.005	35.311	0.004	0.004	0.000	0.000	0.000	0.000
243	A	252	ASN	0	-0.023	-0.007	38.420	0.004	0.004	0.000	0.000	0.000	0.000
244	A	253	ALA	0	0.023	0.000	40.323	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.061	0.014	39.449	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	255	LEU	0	0.000	-0.009	39.995	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	256	ARG	1	0.909	0.985	40.688	0.074	0.074	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.055	0.012	34.773	0.000	0.000	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.057	-0.027	36.643	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	259	ALA	0	-0.007	0.006	38.541	0.005	0.005	0.000	0.000	0.000	0.000
251	A	260	SER	0	-0.027	-0.009	37.533	0.002	0.002	0.000	0.000	0.000	0.000
252	A	261	PRO	0	0.005	-0.005	32.373	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	262	PHE	0	0.025	0.009	28.380	0.001	0.001	0.000	0.000	0.000	0.000
254	A	263	GLY	0	0.045	0.011	30.442	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.861	-0.951	31.496	-0.122	-0.122	0.000	0.000	0.000	0.000
256	A	265	ALA	0	-0.036	-0.005	34.349	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	ALA	0	-0.017	-0.019	31.461	0.002	0.002	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.784	0.908	30.968	0.149	0.149	0.000	0.000	0.000	0.000
259	A	268	MET	0	-0.041	-0.016	35.380	0.005	0.005	0.000	0.000	0.000	0.000
260	A	269	ALA	0	-0.031	-0.010	37.598	0.004	0.004	0.000	0.000	0.000	0.000
261	A	270	LEU	0	-0.015	-0.005	34.557	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	GLY	0	0.050	0.020	36.735	0.001	0.001	0.000	0.000	0.000	0.000
263	A	272	ASP	-1	-0.881	-0.943	32.032	-0.154	-0.154	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.005	0.014	35.052	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	ALA	0	0.001	-0.001	35.403	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	275	GLY	0	0.028	0.009	34.755	0.006	0.006	0.000	0.000	0.000	0.000
267	A	276	ALA	0	0.022	0.010	31.185	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	277	ILE	0	-0.007	-0.004	26.647	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.023	0.002	26.479	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	279	SER	0	0.016	-0.003	25.757	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	280	PHE	0	0.008	0.004	25.570	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	281	CYS	0	-0.051	-0.006	21.319	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	282	ALA	0	0.043	0.013	20.956	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	283	ALA	0	0.016	0.012	21.950	0.001	0.001	0.000	0.000	0.000	0.000
275	A	284	ALA	0	-0.023	-0.010	18.134	0.001	0.001	0.000	0.000	0.000	0.000
276	A	285	GLY	0	0.013	-0.010	17.408	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	286	CYS	0	-0.068	-0.012	17.524	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	LEU	0	0.022	0.001	18.486	0.025	0.025	0.000	0.000	0.000	0.000
279	A	288	GLY	0	-0.011	-0.007	14.440	0.009	0.009	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.016	-0.020	13.107	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	290	LEU	0	-0.011	0.017	14.409	0.060	0.060	0.000	0.000	0.000	0.000
282	A	291	GLY	0	0.069	0.022	12.368	0.065	0.065	0.000	0.000	0.000	0.000
283	A	292	GLY	0	0.023	0.012	10.026	0.107	0.107	0.000	0.000	0.000	0.000
284	A	293	TRP	0	0.019	0.006	11.034	0.193	0.193	0.000	0.000	0.000	0.000
285	A	294	THR	0	0.006	-0.004	13.105	0.042	0.042	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.042	-0.013	6.669	0.155	0.155	0.000	0.000	0.000	0.000
287	A	296	LEU	0	-0.052	-0.022	9.974	0.176	0.176	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.045	0.024	12.689	0.029	0.029	0.000	0.000	0.000	0.000
289	A	298	GLY	0	-0.002	-0.022	13.991	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	299	GLN	0	-0.098	-0.051	9.859	0.095	0.095	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.019	-0.019	13.216	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	301	ALA	0	-0.005	0.010	16.344	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	302	LYS	1	0.859	0.916	12.320	-0.918	-0.918	0.000	0.000	0.000	0.000
294	A	303	ALA	0	-0.031	-0.020	15.027	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.020	0.006	16.710	-0.039	-0.039	0.000	0.000	0.000	0.000
296	A	305	ALA	0	-0.041	-0.015	19.707	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.860	-0.925	16.355	0.616	0.616	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.830	-0.864	19.736	0.356	0.356	0.000	0.000	0.000	0.000
299	A	308	GLY	0	0.000	-0.002	22.651	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	309	LEU	0	-0.040	-0.027	24.155	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	310	PHE	0	0.023	0.026	21.452	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	311	PRO	0	0.057	0.028	24.551	0.010	0.010	0.000	0.000	0.000	0.000
303	A	312	PRO	0	0.091	0.025	22.966	0.021	0.021	0.000	0.000	0.000	0.000
304	A	313	ILE	0	-0.034	-0.008	22.142	0.025	0.025	0.000	0.000	0.000	0.000
305	A	314	PHE	0	0.015	-0.004	18.905	0.015	0.015	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.029	0.031	17.525	0.069	0.069	0.000	0.000	0.000	0.000
307	A	316	ARG	1	0.867	0.924	17.411	-0.371	-0.371	0.000	0.000	0.000	0.000
308	A	317	VAL	0	0.027	0.022	16.682	0.072	0.072	0.000	0.000	0.000	0.000
309	A	318	ASN	0	0.030	0.016	13.781	0.033	0.033	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.863	0.923	12.751	-0.549	-0.549	0.000	0.000	0.000	0.000
311	A	320	ALA	0	0.068	0.039	8.882	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	321	GLY	0	-0.042	-0.015	7.014	0.530	0.530	0.000	0.000	0.000	0.000
313	A	322	THR	0	0.030	0.010	8.207	0.069	0.069	0.000	0.000	0.000	0.000
314	A	323	PRO	0	0.010	0.019	9.398	0.079	0.079	0.000	0.000	0.000	0.000
315	A	324	VAL	0	-0.002	-0.002	10.991	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	325	ALA	0	0.049	0.017	14.464	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	326	GLY	0	0.048	0.010	17.622	-0.038	-0.038	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.022	0.004	13.967	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	328	LEU	0	0.031	0.010	17.274	-0.039	-0.039	0.000	0.000	0.000	0.000
320	A	329	ILE	0	-0.020	0.003	20.336	-0.028	-0.028	0.000	0.000	0.000	0.000
321	A	330	VAL	0	0.025	0.015	18.181	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	331	GLY	0	0.059	0.034	20.701	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	332	VAL	0	0.003	0.011	21.863	-0.022	-0.022	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.040	-0.009	24.064	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	334	MET	0	-0.003	0.007	18.993	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	335	THR	0	-0.003	-0.020	24.470	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	336	ILE	0	0.013	0.015	26.840	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	337	PHE	0	-0.003	-0.006	27.459	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	338	GLN	0	0.012	0.023	26.958	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	339	PHE	0	0.018	-0.004	29.001	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	340	SER	0	-0.067	-0.050	32.285	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	341	SER	0	-0.067	-0.048	30.862	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	342	MET	0	-0.019	0.005	31.016	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	343	SER	0	-0.042	-0.032	34.343	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	344	PRO	0	0.023	0.027	36.583	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	ASN	0	0.012	-0.010	38.434	0.000	0.000	0.000	0.000	0.000	0.000
337	A	346	ALA	0	0.010	0.016	39.716	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	347	ALA	0	0.002	0.015	36.212	0.003	0.003	0.000	0.000	0.000	0.000
339	A	348	LYS	1	0.844	0.901	36.300	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.795	-0.884	36.440	0.025	0.025	0.000	0.000	0.000	0.000
341	A	350	PHE	0	0.029	0.004	31.337	0.001	0.001	0.000	0.000	0.000	0.000
342	A	351	GLY	0	0.031	0.024	31.636	0.000	0.000	0.000	0.000	0.000	0.000
343	A	352	LEU	0	-0.020	-0.001	32.244	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	353	VAL	0	0.029	0.007	29.519	0.001	0.001	0.000	0.000	0.000	0.000
345	A	354	SER	0	-0.002	0.016	26.860	0.002	0.002	0.000	0.000	0.000	0.000
346	A	355	SER	0	-0.009	-0.011	27.301	0.000	0.000	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.019	-0.019	28.644	0.001	0.001	0.000	0.000	0.000	0.000
348	A	357	SER	0	-0.049	-0.030	24.977	0.006	0.006	0.000	0.000	0.000	0.000
349	A	358	VAL	0	0.021	0.009	24.119	0.010	0.010	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.013	0.001	24.656	0.004	0.004	0.000	0.000	0.000	0.000
351	A	360	PHE	0	-0.023	-0.008	24.653	0.006	0.006	0.000	0.000	0.000	0.000
352	A	361	THR	0	0.040	0.020	20.155	0.020	0.020	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.009	-0.006	22.053	0.008	0.008	0.000	0.000	0.000	0.000
354	A	363	VAL	0	-0.008	0.016	24.602	0.001	0.001	0.000	0.000	0.000	0.000
355	A	364	PRO	0	0.022	0.009	19.932	0.006	0.006	0.000	0.000	0.000	0.000
356	A	365	TYR	0	-0.033	-0.030	17.309	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	366	LEU	0	0.053	0.036	22.060	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	367	TYR	0	-0.015	-0.041	24.119	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	368	THR	0	-0.037	-0.021	18.920	0.022	0.022	0.000	0.000	0.000	0.000
360	A	369	CYS	0	-0.049	-0.019	22.230	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	370	ALA	0	-0.001	0.008	24.686	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.022	0.005	22.704	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	372	LEU	0	-0.030	-0.018	21.695	0.001	0.001	0.000	0.000	0.000	0.000
364	A	373	LEU	0	-0.042	-0.021	23.997	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	374	LEU	0	-0.008	-0.016	27.788	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	375	LEU	0	-0.022	0.004	23.524	0.008	0.008	0.000	0.000	0.000	0.000
367	A	376	GLY	0	0.010	-0.002	24.529	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	377	HIS	0	-0.055	-0.013	25.136	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	378	GLY	0	0.035	0.030	27.858	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	379	HIS	0	0.074	0.016	23.370	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	380	PHE	0	0.013	0.005	24.655	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	381	GLY	0	-0.001	0.020	26.864	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	382	LYS	1	0.866	0.930	28.005	-0.052	-0.052	0.000	0.000	0.000	0.000
374	A	383	ALA	0	0.086	0.045	28.047	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	384	ARG	1	0.961	0.957	29.726	-0.041	-0.041	0.000	0.000	0.000	0.000
376	A	385	PRO	0	0.038	0.009	30.980	0.002	0.002	0.000	0.000	0.000	0.000
377	A	386	LEU	0	0.053	0.044	26.312	0.000	0.000	0.000	0.000	0.000	0.000
378	A	387	TYR	0	0.046	0.010	22.674	0.003	0.003	0.000	0.000	0.000	0.000
379	A	388	LEU	0	-0.020	0.006	27.462	0.005	0.005	0.000	0.000	0.000	0.000
380	A	389	LEU	0	0.034	0.029	30.251	0.002	0.002	0.000	0.000	0.000	0.000
381	A	390	ILE	0	0.001	0.002	23.788	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	391	THR	0	-0.003	-0.033	25.016	0.001	0.001	0.000	0.000	0.000	0.000
383	A	392	PHE	0	-0.009	0.012	26.834	0.003	0.003	0.000	0.000	0.000	0.000
384	A	393	VAL	0	0.023	0.007	27.373	0.000	0.000	0.000	0.000	0.000	0.000
385	A	394	ALA	0	0.006	0.009	24.108	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	395	PHE	0	0.020	-0.003	25.977	0.005	0.005	0.000	0.000	0.000	0.000
387	A	396	VAL	0	0.017	0.010	28.538	0.001	0.001	0.000	0.000	0.000	0.000
388	A	397	TYR	0	-0.041	-0.020	22.639	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	398	CYS	0	-0.042	-0.027	25.253	0.002	0.002	0.000	0.000	0.000	0.000
390	A	399	ILE	0	0.006	-0.004	27.479	0.002	0.002	0.000	0.000	0.000	0.000
391	A	400	TRP	0	0.012	-0.013	31.249	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	401	ALA	0	0.013	0.024	27.632	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	402	VAL	0	-0.037	-0.014	29.569	0.001	0.001	0.000	0.000	0.000	0.000
394	A	403	ILE	0	-0.037	-0.024	31.428	0.000	0.000	0.000	0.000	0.000	0.000
395	A	404	GLY	0	-0.007	0.013	33.177	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	405	SER	0	-0.023	-0.024	31.285	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	406	GLY	0	0.030	0.029	33.593	0.001	0.001	0.000	0.000	0.000	0.000
398	A	407	ALA	0	0.019	-0.012	35.649	0.005	0.005	0.000	0.000	0.000	0.000
399	A	408	LYS	1	0.901	0.957	37.467	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	409	GLU	-1	-0.757	-0.895	32.060	0.009	0.009	0.000	0.000	0.000	0.000
401	A	410	VAL	0	0.037	0.032	33.031	0.008	0.008	0.000	0.000	0.000	0.000
402	A	411	MET	0	-0.032	-0.004	34.302	0.005	0.005	0.000	0.000	0.000	0.000
403	A	412	TRP	0	0.047	0.010	34.229	0.006	0.006	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.009	0.003	30.734	0.009	0.009	0.000	0.000	0.000	0.000
405	A	414	PHE	0	-0.025	-0.008	32.174	0.009	0.009	0.000	0.000	0.000	0.000
406	A	415	VAL	0	0.015	-0.001	34.726	0.005	0.005	0.000	0.000	0.000	0.000
407	A	416	THR	0	-0.019	-0.016	29.498	0.006	0.006	0.000	0.000	0.000	0.000
408	A	417	LEU	0	0.000	-0.002	29.645	0.010	0.010	0.000	0.000	0.000	0.000
409	A	418	MET	0	-0.004	0.020	32.607	0.006	0.006	0.000	0.000	0.000	0.000
410	A	419	VAL	0	0.015	0.007	33.819	0.003	0.003	0.000	0.000	0.000	0.000
411	A	420	ILE	0	-0.008	-0.008	28.993	0.006	0.006	0.000	0.000	0.000	0.000
412	A	421	THR	0	-0.022	-0.032	32.233	0.009	0.009	0.000	0.000	0.000	0.000
413	A	422	ALA	0	0.004	0.007	34.560	0.003	0.003	0.000	0.000	0.000	0.000
414	A	423	LEU	0	0.000	0.001	30.979	0.002	0.002	0.000	0.000	0.000	0.000
415	A	424	TYR	0	0.013	-0.011	30.017	0.011	0.011	0.000	0.000	0.000	0.000
416	A	425	ALA	0	0.007	0.002	33.325	0.003	0.003	0.000	0.000	0.000	0.000
417	A	426	LEU	0	-0.001	0.000	36.719	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	427	ASN	0	-0.079	-0.033	32.636	0.002	0.002	0.000	0.000	0.000	0.000
419	A	428	TYR	0	-0.056	-0.049	27.375	0.002	0.002	0.000	0.000	0.000	0.000
420	A	429	ASN	0	-0.034	-0.008	33.825	0.000	0.000	0.000	0.000	0.000	0.000
421	A	430	ARG	1	0.968	0.979	36.854	-0.110	-0.110	0.000	0.000	0.000	0.000
422	A	431	ILE	0	-0.025	0.001	30.840	0.002	0.002	0.000	0.000	0.000	0.000
423	A	432	HIS	0	0.006	0.007	32.762	0.018	0.018	0.000	0.000	0.000	0.000
424	A	433	LYS	1	0.950	0.972	31.537	-0.169	-0.169	0.000	0.000	0.000	0.000
425	A	434	ASN	0	0.016	0.004	34.686	0.004	0.004	0.000	0.000	0.000	0.000
426	A	435	PRO	0	-0.025	0.018	34.439	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	436	TYR	0	0.017	-0.010	37.468	0.000	0.000	0.000	0.000	0.000	0.000
428	A	437	PRO	0	-0.036	-0.029	39.908	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	438	LEU	0	0.017	0.016	42.190	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	439	ASP	-1	-0.887	-0.949	45.804	0.067	0.067	0.000	0.000	0.000	0.000
431	A	440	ALA	0	-0.036	-0.010	47.503	0.001	0.001	0.000	0.000	0.000	0.000
432	A	441	PRO	0	-0.033	-0.005	48.740	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:10:VAL)