FMO DATABASE

FMODB ID: LJ859

Calculation Name: 4M64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M64

Chain ID: A

ChEMBL ID:

UniProt ID: P30878

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	448
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7993990.225315
FMO2-HF: Nuclear repulsion	7819395.67094
FMO2-HF: Total energy	-174594.554375
FMO2-MP2: Total energy	-175100.574236

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:1:MET)

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

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.
-11.214	-19.641	28.595	-5.799	-14.368	0.02

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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	3	ILE	0	-0.002	0.014	2.073	0.913	-1.458	11.750	-2.360	-7.019	0.005
4	A	4	SER	0	0.059	-0.005	2.271	-3.391	-10.721	15.973	-3.882	-4.761	0.016
5	A	5	MET	0	0.015	0.017	3.744	-2.119	-2.634	0.017	1.035	-0.537	0.002
6	A	6	THR	0	-0.016	-0.018	6.365	-1.085	-1.085	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.028	-0.028	7.240	-0.711	-0.711	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.964	0.994	9.014	-1.112	-1.112	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.030	0.018	10.652	-0.208	-0.208	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.057	0.018	12.308	-0.159	-0.159	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.030	-0.008	12.870	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.050	-0.010	14.600	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.023	0.008	16.527	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.025	0.012	17.361	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.071	-0.033	18.434	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.004	-0.012	20.212	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.055	0.034	21.880	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.848	0.914	18.888	-0.305	-0.305	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.789	-0.879	23.219	0.224	0.224	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.013	0.009	25.650	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.024	-0.042	26.802	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.043	-0.022	27.221	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.038	0.011	29.354	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.011	-0.011	31.326	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.006	0.018	31.949	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.037	-0.013	33.059	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.030	-0.009	34.995	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.032	-0.037	37.050	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.020	0.004	37.791	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.015	0.013	39.778	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.012	-0.006	42.029	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.025	-0.046	42.536	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.059	-0.025	44.068	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.032	-0.017	45.577	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.814	-0.879	46.551	0.057	0.057	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.055	-0.002	45.438	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.005	0.001	48.018	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.012	-0.004	48.775	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.005	0.000	49.626	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.013	0.005	51.417	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.025	-0.031	46.497	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.052	0.018	46.352	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.001	0.027	47.418	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.081	0.030	45.105	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.015	0.002	44.923	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.026	-0.001	45.273	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.034	0.021	40.574	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.024	0.009	40.696	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.055	-0.018	40.438	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.006	-0.009	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.037	0.006	36.550	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.870	0.946	36.189	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.043	-0.029	34.696	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.024	0.008	33.085	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.843	-0.904	30.403	0.060	0.060	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.007	-0.015	29.667	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.033	-0.005	29.501	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.023	0.005	25.738	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.755	-0.890	22.749	0.064	0.064	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.068	-0.022	23.621	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.014	-0.006	23.867	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.057	0.039	21.291	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.005	-0.005	19.074	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.083	-0.033	19.063	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.076	-0.024	19.204	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.018	0.004	13.962	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.022	-0.015	13.564	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.015	0.005	16.271	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.005	0.004	18.652	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.942	0.972	21.226	0.098	0.098	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.011	0.014	19.459	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.980	0.986	15.742	0.309	0.309	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.027	-0.013	13.641	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.003	-0.006	12.665	0.051	0.051	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.894	0.973	6.402	-0.780	-0.780	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.086	0.023	10.834	0.057	0.057	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.856	0.970	11.418	-0.353	-0.353	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.013	-0.010	13.106	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.086	0.037	15.170	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.014	0.005	14.074	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.071	-0.021	16.986	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.030	-0.008	18.621	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.064	0.044	20.257	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.041	-0.055	19.742	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.003	-0.011	22.280	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.036	-0.024	24.224	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.029	0.019	25.805	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.006	-0.019	26.888	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.024	0.010	28.403	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.033	0.022	30.368	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.018	0.007	31.520	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.036	0.004	30.833	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.070	-0.023	34.054	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.028	-0.016	36.161	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.034	-0.018	36.292	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.011	-0.019	37.298	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.021	-0.008	39.920	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.023	0.011	43.104	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.015	0.007	46.537	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.005	-0.016	41.617	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.874	-0.938	46.027	0.053	0.053	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.029	-0.007	47.776	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.081	-0.033	47.603	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.034	0.021	48.385	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.066	0.000	44.986	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.033	-0.010	44.698	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.037	0.021	44.386	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.009	0.007	40.724	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.015	0.006	39.753	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.017	-0.003	39.243	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.034	0.009	35.830	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.003	0.001	34.952	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.019	0.016	33.969	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.023	-0.008	31.603	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.017	29.588	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.057	0.008	29.137	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.019	0.016	29.397	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.002	0.001	26.004	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.020	0.009	24.003	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.056	-0.013	24.621	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.021	-0.005	24.774	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.068	-0.027	19.925	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.036	-0.040	20.232	0.039	0.039	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.839	-0.920	20.357	0.151	0.151	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.027	-0.003	17.869	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.004	0.017	15.766	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.012	-0.009	14.897	0.057	0.057	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.037	0.016	15.484	0.072	0.072	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.026	0.033	13.972	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.027	-0.011	9.064	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.033	-0.006	10.290	0.214	0.214	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.015	-0.018	11.142	0.133	0.133	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.059	-0.022	7.413	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.021	-0.002	6.629	0.062	0.062	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.020	0.003	3.242	-0.193	0.207	0.012	-0.089	-0.323	0.000
136	A	136	LEU	0	0.043	0.003	4.150	-0.298	-0.045	0.000	-0.019	-0.234	0.000
137	A	137	ASP	-1	-0.868	-0.898	7.324	-0.254	-0.254	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.873	0.911	9.535	0.426	0.426	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.868	0.935	13.074	0.195	0.195	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.855	-0.937	13.012	0.115	0.115	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.818	0.885	13.172	0.041	0.041	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.887	-0.964	14.218	0.138	0.138	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.022	0.010	16.986	0.033	0.033	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.011	0.007	12.849	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.031	-0.007	15.086	0.077	0.077	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.015	-0.010	16.473	0.015	0.015	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.023	0.002	17.788	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.034	-0.017	16.218	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.801	0.894	18.926	-0.257	-0.257	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.014	0.013	21.503	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.072	0.030	22.220	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.007	-0.005	23.042	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.035	-0.024	24.859	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.019	-0.008	27.234	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.041	0.023	28.095	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.031	0.012	29.966	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.062	-0.026	31.944	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.015	0.013	33.352	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.050	-0.023	32.934	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.013	-0.002	35.723	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.003	0.014	38.580	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.020	-0.008	37.919	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.014	-0.002	36.687	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.041	0.036	39.824	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.026	0.002	42.624	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.035	-0.008	41.153	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.034	-0.021	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.071	-0.030	43.649	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.023	-0.001	47.103	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.037	-0.021	45.062	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.042	0.024	48.240	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.033	-0.011	49.258	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.009	-0.001	50.876	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.806	-0.904	48.187	0.060	0.060	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.866	0.902	44.678	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.007	0.022	43.521	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.049	0.014	42.782	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.023	-0.006	43.919	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.014	-0.035	34.807	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.032	0.055	38.682	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.014	0.009	39.230	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.013	-0.012	37.671	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.014	-0.013	33.825	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.006	0.003	33.486	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.020	-0.009	32.970	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.023	0.029	28.685	0.014	0.014	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.028	-0.001	29.141	0.020	0.020	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.031	0.043	28.050	0.018	0.018	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.001	-0.004	26.496	0.021	0.021	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.005	-0.006	23.826	0.033	0.033	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.001	-0.006	23.898	0.023	0.023	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.010	-0.002	23.185	0.021	0.021	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.002	-0.014	19.525	0.041	0.041	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.021	0.025	19.224	0.038	0.038	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.014	0.015	19.960	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.040	-0.011	15.651	0.031	0.031	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.010	-0.033	14.922	0.051	0.051	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.035	-0.015	14.943	0.043	0.043	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.965	0.989	15.649	-0.417	-0.417	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.002	0.004	12.048	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.003	0.005	10.081	0.158	0.158	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.040	-0.033	8.866	0.072	0.072	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.828	-0.907	5.377	0.675	0.675	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.028	0.014	2.386	-1.044	-0.465	0.824	-0.238	-1.165	-0.001
205	A	205	TYR	0	0.025	0.035	4.372	-0.563	-0.504	-0.001	-0.006	-0.052	0.000
206	A	206	SER	0	0.028	-0.014	7.096	-0.093	-0.093	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.071	-0.045	3.488	-1.174	-0.676	0.020	-0.240	-0.277	-0.002
208	A	208	ASP	-1	-0.839	-0.922	5.756	-0.940	-0.940	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.050	0.027	8.267	0.177	0.177	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.040	-0.006	9.846	0.081	0.081	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.017	-0.012	8.298	0.087	0.087	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.003	-0.005	10.890	0.042	0.042	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.075	-0.018	13.300	0.082	0.082	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.091	0.029	12.865	0.031	0.031	0.000	0.000	0.000	0.000
215	A	215	ARG	1	1.008	0.992	13.811	0.438	0.438	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.013	0.000	11.696	0.070	0.070	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.032	0.034	12.177	0.067	0.067	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.009	-0.002	14.765	0.053	0.053	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.014	0.003	14.771	0.030	0.030	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.059	0.044	13.528	0.029	0.029	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.985	0.989	16.295	0.206	0.206	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.047	-0.033	19.189	0.022	0.022	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.039	-0.021	15.238	0.021	0.021	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.006	0.019	19.540	0.022	0.022	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.043	-0.021	21.991	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.069	-0.041	22.418	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.000	-0.012	20.490	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	TYR	0	0.011	0.028	22.618	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.900	0.952	23.375	0.088	0.088	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.005	-0.001	22.422	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.871	-0.937	25.909	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.029	-0.014	22.530	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.077	0.026	24.681	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.009	-0.004	26.415	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	CYS	0	-0.014	-0.002	29.984	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.036	-0.007	24.996	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.033	-0.005	27.156	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.020	0.008	29.888	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.031	-0.004	30.623	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.033	0.022	28.957	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.016	0.009	30.918	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.005	-0.004	33.504	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.009	-0.002	28.615	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.000	0.001	31.615	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.027	0.021	33.315	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.055	0.011	35.979	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.035	-0.011	32.994	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.022	-0.001	35.257	0.008	0.008	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.021	0.006	37.264	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.014	-0.004	36.980	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.024	-0.002	34.631	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.052	0.026	38.009	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.018	-0.024	40.214	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.015	0.007	40.525	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.019	-0.025	40.771	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.037	0.013	44.121	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.029	-0.027	46.329	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.049	-0.025	45.714	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.034	-0.019	48.526	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.080	-0.029	50.397	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.030	0.034	51.463	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.058	-0.046	53.844	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.014	-0.001	57.400	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.913	-0.944	57.334	0.038	0.038	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.025	-0.032	55.197	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.912	-0.942	55.944	0.045	0.045	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.071	-0.045	53.995	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.024	0.020	48.009	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.012	0.002	49.647	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.020	-0.023	47.354	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.076	0.026	45.374	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.043	0.043	41.006	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.036	0.019	40.885	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	TYR	0	0.044	0.021	40.172	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.012	-0.015	40.086	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.012	0.001	36.719	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.018	-0.006	35.530	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.008	0.010	36.735	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.046	-0.041	33.637	0.009	0.009	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.018	-0.008	29.984	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.091	0.049	30.698	0.012	0.012	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.056	-0.034	31.398	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.061	-0.031	25.616	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.033	-0.021	26.687	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.005	-0.003	27.250	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.076	0.013	28.298	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.018	-0.005	23.424	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.895	0.939	22.758	-0.172	-0.172	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.040	0.013	24.517	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.020	-0.012	26.002	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.975	0.991	21.909	-0.104	-0.104	0.000	0.000	0.000	0.000
292	A	292	MET	0	-0.030	-0.010	24.206	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.006	-0.008	24.405	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.000	-0.005	24.759	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.973	0.971	20.358	-0.147	-0.147	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.995	1.014	25.457	0.017	0.017	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.005	0.005	27.500	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.026	0.022	26.832	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	TRP	0	0.021	0.005	27.391	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.008	0.010	29.945	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.067	0.027	33.007	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.017	-0.001	31.245	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.113	-0.055	32.706	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.018	-0.019	34.012	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	MET	0	-0.029	0.000	35.027	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.025	0.007	34.496	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.005	0.006	37.659	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.029	-0.006	39.848	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.003	0.015	41.601	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	CYS	0	0.047	0.042	43.392	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.024	0.020	44.451	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.027	-0.026	45.672	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.022	-0.025	47.330	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.020	-0.022	48.869	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.038	-0.016	50.228	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.049	-0.023	49.068	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.025	0.011	53.399	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.053	-0.022	55.413	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.063	-0.028	56.108	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.854	-0.910	57.766	0.024	0.024	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.005	-0.005	56.052	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	HIS	0	-0.009	-0.018	58.137	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.025	-0.021	58.537	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.026	0.007	59.389	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.051	0.017	57.230	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.010	0.003	54.294	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.013	0.006	53.141	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.010	0.023	52.145	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.047	-0.020	50.167	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.032	0.022	49.758	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.022	0.000	46.969	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.029	0.011	43.717	0.002	0.002	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.016	0.024	42.459	0.004	0.004	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.058	0.035	39.148	0.004	0.004	0.000	0.000	0.000	0.000
335	A	335	ASN	0	-0.019	-0.016	38.167	0.004	0.004	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.030	0.000	37.374	0.006	0.006	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.049	-0.011	34.469	0.008	0.008	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.030	0.002	32.643	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.008	-0.006	29.287	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.049	-0.015	24.210	0.002	0.002	0.000	0.000	0.000	0.000
341	A	341	PHE	0	0.002	-0.002	26.762	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	TRP	0	0.057	0.024	25.759	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.033	0.021	20.102	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.016	0.004	21.639	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	GLN	0	0.039	0.022	23.044	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.060	-0.027	20.987	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.009	-0.011	17.018	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.030	-0.003	19.791	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.033	-0.012	21.555	-0.022	-0.022	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.003	-0.010	17.443	-0.018	-0.018	0.000	0.000	0.000	0.000
351	A	351	ASP	-1	-0.751	-0.884	17.539	-0.081	-0.081	0.000	0.000	0.000	0.000
352	A	352	THR	0	0.027	-0.003	18.382	-0.036	-0.036	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.005	0.000	16.509	-0.024	-0.024	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.801	-0.848	13.820	-0.138	-0.138	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.087	-0.081	14.353	-0.071	-0.071	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.012	-0.009	16.718	-0.036	-0.036	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.895	-0.953	11.588	-0.647	-0.647	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.049	-0.019	11.109	-0.094	-0.094	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.889	0.952	13.724	0.200	0.200	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.029	-0.008	13.842	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.101	-0.058	11.916	-0.089	-0.089	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.043	-0.001	8.699	-0.189	-0.189	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.743	0.865	6.556	0.281	0.281	0.000	0.000	0.000	0.000
364	A	364	CYS	0	-0.001	-0.007	6.610	0.100	0.100	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.839	-0.922	7.965	-0.201	-0.201	0.000	0.000	0.000	0.000
366	A	366	SER	0	-0.022	-0.023	10.833	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.030	0.027	14.713	0.012	0.012	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.041	0.010	18.300	0.023	0.023	0.000	0.000	0.000	0.000
369	A	369	TYR	0	-0.028	-0.036	16.754	0.005	0.005	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.055	0.034	20.013	0.015	0.015	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.001	-0.025	22.151	0.006	0.006	0.000	0.000	0.000	0.000
372	A	372	GLN	0	0.012	0.017	24.504	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.005	-0.028	22.957	0.004	0.004	0.000	0.000	0.000	0.000
374	A	374	MET	0	0.017	0.049	25.934	0.003	0.003	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.003	-0.005	28.062	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	VAL	0	-0.085	-0.046	28.640	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.898	0.953	28.858	-0.075	-0.075	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.038	0.014	32.537	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.014	0.014	34.608	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	SER	0	0.000	0.006	36.608	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	ALA	0	-0.040	-0.035	38.730	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.013	-0.009	40.198	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.001	-0.016	41.460	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.037	0.022	43.270	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	PHE	0	0.002	0.006	46.062	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.014	0.001	43.800	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.049	0.027	46.513	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.005	-0.001	48.687	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.035	0.003	47.210	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	VAL	0	-0.063	-0.039	46.825	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.021	-0.006	49.948	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.009	-0.004	53.243	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	LEU	0	-0.031	-0.037	53.880	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.052	-0.002	49.951	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.026	0.015	53.220	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	TYR	0	-0.023	-0.006	54.519	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	THR	0	0.020	0.010	57.704	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	PRO	0	-0.031	-0.038	60.803	0.001	0.001	0.000	0.000	0.000	0.000
399	A	399	ASN	0	0.014	-0.001	63.985	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	VAL	0	0.009	0.025	64.575	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.018	0.005	62.670	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	GLN	0	0.004	-0.006	62.868	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.009	-0.006	63.406	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	ALA	0	-0.041	0.005	63.318	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	GLN	0	0.047	0.022	59.483	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	THR	0	0.040	0.020	58.529	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	LEU	0	0.060	0.032	55.836	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLN	0	-0.023	-0.021	54.217	0.002	0.002	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.023	0.017	53.855	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	MET	0	0.024	-0.012	52.624	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	GLN	0	0.019	0.008	48.211	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	PHE	0	0.062	0.024	48.705	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	ILE	0	-0.017	0.000	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	MET	0	-0.030	-0.020	46.522	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.010	-0.011	44.359	0.002	0.002	0.000	0.000	0.000	0.000
416	A	416	VAL	0	0.005	0.009	44.429	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.014	0.008	42.105	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	418	PRO	0	0.045	0.008	38.962	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	419	VAL	0	0.019	0.008	40.220	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	LEU	0	-0.021	-0.012	42.090	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	421	PHE	0	0.000	0.006	38.493	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.043	-0.032	34.565	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	423	MET	0	-0.025	0.003	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	424	MET	0	-0.055	-0.019	34.957	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	425	THR	0	0.006	-0.016	32.779	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.053	0.035	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	427	VAL	0	0.011	-0.008	36.201	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.003	-0.007	33.546	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	429	TYR	0	0.005	0.004	26.150	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	430	PHE	0	-0.013	0.012	32.766	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.923	0.968	35.256	0.019	0.019	0.000	0.000	0.000	0.000
432	A	432	TYR	0	0.019	-0.002	36.932	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	433	TYR	0	0.025	0.005	36.904	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	ARG	1	0.815	0.930	32.030	0.026	0.026	0.000	0.000	0.000	0.000
435	A	435	LEU	0	0.044	0.023	27.591	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	436	ASN	0	0.002	0.014	27.350	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	GLY	0	-0.022	-0.029	26.763	0.004	0.004	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.757	-0.874	24.369	-0.106	-0.106	0.000	0.000	0.000	0.000
439	A	439	MET	0	-0.005	0.005	19.980	0.002	0.002	0.000	0.000	0.000	0.000
440	A	440	LEU	0	0.038	0.004	21.456	0.013	0.013	0.000	0.000	0.000	0.000
441	A	441	ARG	1	0.913	0.939	23.928	0.055	0.055	0.000	0.000	0.000	0.000
442	A	442	LYS	1	0.972	1.028	16.110	0.147	0.147	0.000	0.000	0.000	0.000
443	A	443	ILE	0	0.038	0.011	18.736	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.037	0.026	21.277	0.014	0.014	0.000	0.000	0.000	0.000
445	A	445	ILE	0	-0.042	-0.033	23.717	0.005	0.005	0.000	0.000	0.000	0.000
446	A	446	HIS	0	-0.038	-0.022	18.679	-0.019	-0.019	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.038	0.004	22.819	0.006	0.006	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.010	0.014	25.997	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:1:MET)