FMO DATABASE

FMODB ID: VRY11

Calculation Name: 4KP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KP2

Chain ID: A

ChEMBL ID:

UniProt ID: Q58409

Base Structure: X-ray

Registration Date: 2023-03-14

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	418
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7492020.677254
FMO2-HF: Nuclear repulsion	7328314.016947
FMO2-HF: Total energy	-163706.660307
FMO2-MP2: Total energy	-164174.240077

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.
-32	-25.7	24.854	-11.394	-19.761	-0.047

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 : -0.020 / q_NPA : -0.005

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	LEU	0	0.002	-0.003	3.015	-2.636	-0.126	0.160	-1.383	-1.287	-0.002
4	A	4	VAL	0	-0.003	-0.012	5.659	0.439	0.439	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.759	-0.837	2.266	-1.802	-0.198	3.870	-2.093	-3.382	-0.016
6	A	6	LYS	1	0.898	0.965	2.268	-3.565	-2.442	6.627	-2.517	-5.234	0.010
7	A	7	ILE	0	-0.049	-0.027	3.646	-0.249	-1.556	0.020	1.642	-0.355	0.001
8	A	8	LEU	0	-0.008	-0.011	6.562	-0.154	-0.154	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.045	0.015	2.758	-3.390	-2.285	0.812	-0.636	-1.281	-0.005
10	A	10	LYS	1	0.828	0.905	5.182	-1.158	-1.095	-0.001	-0.003	-0.059	0.000
11	A	11	LYS	1	0.752	0.863	7.848	-0.291	-0.291	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.027	-0.003	7.505	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.005	0.009	8.761	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.052	-0.030	6.861	0.053	0.053	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.951	-0.978	2.502	-4.018	-3.063	0.640	-0.326	-1.269	-0.002
16	A	16	VAL	0	-0.029	-0.007	2.683	0.900	1.412	0.129	-0.055	-0.586	0.000
17	A	17	CYS	0	-0.062	-0.049	2.591	-5.002	-3.355	0.757	-1.009	-1.395	-0.014
18	A	18	ALA	0	-0.004	-0.025	5.160	0.636	0.689	-0.001	-0.002	-0.049	0.000
19	A	19	GLY	0	-0.031	-0.013	7.594	0.165	0.165	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.780	-0.868	7.059	-1.773	-1.773	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.125	-0.074	10.057	0.129	0.129	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.023	0.013	8.372	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.824	-0.906	12.457	-0.153	-0.153	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.036	-0.032	11.598	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.827	-0.898	14.214	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.043	-0.039	15.926	0.031	0.031	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.859	-0.930	16.147	0.127	0.127	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.020	-0.014	19.122	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.037	0.027	21.256	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.009	0.011	23.859	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.002	0.012	26.232	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.079	0.034	29.282	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.763	-0.869	32.237	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.005	0.003	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.055	-0.049	30.028	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.022	-0.002	32.234	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.007	0.001	33.387	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.023	-0.011	33.760	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.042	0.018	30.159	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.042	-0.035	31.957	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.767	0.855	34.623	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.019	0.004	31.914	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.010	0.005	30.342	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.818	0.895	33.016	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.824	-0.872	35.197	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.097	-0.042	28.185	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.000	-0.003	31.517	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.856	-0.903	33.643	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.106	-0.068	32.958	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.003	-0.013	29.538	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.050	0.068	22.454	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.011	-0.021	25.711	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.027	0.009	27.557	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.845	-0.895	28.406	0.033	0.033	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.902	0.977	20.257	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.010	0.012	24.856	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.002	0.000	26.445	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.045	-0.014	28.928	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.032	0.009	31.247	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.062	-0.033	33.064	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.673	-0.828	31.872	0.054	0.054	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.797	0.872	30.341	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.031	-0.014	35.573	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.032	0.016	38.206	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.055	-0.003	40.783	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.021	-0.016	43.180	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.017	0.013	41.242	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.001	0.004	44.233	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.048	0.012	45.987	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.976	0.983	43.785	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.046	0.038	41.611	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.010	0.009	42.066	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.827	-0.898	44.171	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.018	-0.002	38.757	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.021	-0.005	39.153	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.818	0.898	40.699	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.017	0.000	39.741	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.007	0.008	36.584	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.014	-0.013	37.806	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.848	-0.883	40.391	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.028	0.022	31.053	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.005	-0.011	35.347	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.834	0.913	37.055	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.885	0.941	37.472	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.005	-0.003	33.767	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.017	0.024	34.752	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.046	-0.017	31.458	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.862	0.899	32.697	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.033	0.007	28.705	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.008	-0.021	31.846	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.014	0.023	31.910	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.988	0.980	35.354	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.066	0.025	37.744	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.005	0.005	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.845	-0.908	35.511	0.051	0.051	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.012	-0.003	33.649	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.024	-0.006	29.286	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.110	-0.047	29.104	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.057	-0.010	24.542	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.005	-0.010	25.615	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.008	0.002	27.732	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.006	0.001	22.505	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.034	0.023	23.311	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.755	-0.843	24.335	0.098	0.098	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.068	-0.042	26.853	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.027	-0.027	24.386	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.000	0.003	18.536	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.010	-0.002	18.691	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.034	0.006	14.253	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.062	-0.051	11.019	0.102	0.102	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.020	0.034	12.404	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.046	0.033	12.733	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.035	-0.030	15.278	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.043	0.017	17.997	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.060	0.009	20.536	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.038	0.036	23.817	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.832	-0.927	25.323	0.058	0.058	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.016	0.006	23.915	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	HIS	1	0.784	0.884	22.833	-0.071	-0.071	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.020	0.015	19.771	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.041	-0.005	17.750	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.008	-0.011	17.904	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.018	-0.012	18.570	0.023	0.023	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.048	0.036	14.726	0.020	0.020	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.008	-0.013	14.793	0.041	0.041	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.030	-0.025	16.806	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.046	0.036	12.339	0.030	0.030	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.032	-0.009	12.094	0.081	0.081	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.037	0.023	10.195	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.037	0.025	12.484	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.019	0.009	15.409	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.002	-0.003	17.989	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.024	-0.017	17.590	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.005	-0.003	23.376	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.015	-0.024	26.811	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.024	0.007	28.057	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.760	-0.879	23.058	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.044	-0.012	23.433	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.002	0.009	26.018	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.009	0.003	21.400	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.008	0.009	20.763	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.071	-0.055	23.791	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.019	0.008	27.044	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.006	0.013	22.893	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.021	-0.014	22.537	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.931	-0.959	18.883	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.061	-0.055	16.527	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.022	0.005	16.275	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.068	-0.030	11.609	0.056	0.056	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.888	0.939	12.485	0.289	0.289	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.026	0.028	6.320	0.215	0.215	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.047	-0.018	9.771	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.963	0.982	8.776	-0.123	-0.123	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.003	-0.008	6.321	-0.126	-0.126	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.031	-0.012	9.061	0.160	0.160	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.793	0.868	9.873	-0.592	-0.592	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.008	-0.022	11.980	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.751	-0.845	13.305	0.433	0.433	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.017	-0.019	16.189	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.000	-0.005	19.250	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.032	0.019	21.956	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.790	0.868	24.518	-0.164	-0.164	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.032	0.003	28.493	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.942	-0.965	30.509	0.113	0.113	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.035	-0.004	33.175	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.011	0.018	29.866	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.045	-0.054	30.345	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.047	0.006	25.271	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.837	0.939	25.992	-0.092	-0.092	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.750	-0.856	28.078	0.105	0.105	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.066	0.034	23.359	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.002	-0.001	21.991	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.028	-0.017	24.282	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.828	0.877	25.479	-0.155	-0.155	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.023	0.008	19.668	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.091	-0.061	22.248	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.763	0.918	23.863	-0.123	-0.123	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.775	-0.868	21.646	0.151	0.151	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.048	-0.001	17.651	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.085	0.046	21.365	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.813	0.865	23.102	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.873	0.928	22.683	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.051	20.234	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.044	0.023	16.551	0.031	0.031	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.052	-0.048	17.064	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.088	-0.045	16.502	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.051	-0.005	11.766	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.008	-0.005	10.636	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.008	0.006	11.763	0.066	0.066	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.736	-0.844	7.632	0.528	0.528	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.011	-0.028	11.903	0.021	0.021	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.016	0.000	14.090	0.020	0.020	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.061	0.045	15.057	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.812	-0.902	17.023	0.180	0.180	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.003	0.016	20.036	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.019	-0.005	16.951	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.800	0.894	14.469	-0.379	-0.379	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.036	-0.032	19.445	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.054	0.008	21.676	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.767	-0.885	22.557	0.160	0.160	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.012	0.006	19.652	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.831	-0.880	23.313	0.123	0.123	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.006	-0.005	24.801	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.855	0.891	18.427	-0.254	-0.254	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.009	20.464	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.081	-0.043	22.479	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.006	0.004	19.454	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.024	0.014	16.346	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.029	-0.010	19.253	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	210	MET	0	0.004	-0.012	22.531	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.023	0.029	17.797	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.016	0.008	19.889	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.884	-0.942	21.681	0.067	0.067	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.022	0.025	19.520	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.028	-0.016	20.891	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.004	0.015	17.093	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.856	0.933	15.410	0.012	0.012	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.013	-0.053	12.432	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.028	0.008	14.520	0.010	0.010	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.068	-0.006	9.861	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.055	0.019	13.149	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.800	-0.893	10.510	0.531	0.531	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.031	0.019	12.339	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.800	-0.883	14.641	0.321	0.321	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.754	-0.878	17.439	0.299	0.299	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.049	0.043	21.119	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.013	-0.032	17.512	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.020	-0.025	16.342	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.840	-0.935	21.968	0.152	0.152	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.048	-0.017	23.508	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.035	-0.026	20.353	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.835	0.931	24.841	-0.167	-0.167	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.818	0.919	27.849	-0.118	-0.118	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.845	-0.904	27.400	0.095	0.095	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.803	0.887	22.460	-0.160	-0.160	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.007	0.026	29.423	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.001	-0.017	29.012	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.031	-0.011	28.551	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.853	-0.926	26.976	0.151	0.151	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.829	-0.893	25.974	0.124	0.124	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.827	-0.885	24.702	0.136	0.136	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.008	0.001	22.269	0.022	0.022	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.014	-0.002	21.270	0.032	0.032	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.746	0.837	20.444	-0.107	-0.107	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.006	0.003	18.319	0.023	0.023	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.844	0.908	16.702	-0.242	-0.242	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.831	0.914	16.115	-0.223	-0.223	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.805	-0.869	13.267	0.511	0.511	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.805	0.920	12.094	-0.343	-0.343	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.035	0.034	6.602	0.086	0.086	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.066	-0.048	8.356	-0.319	-0.319	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.037	-0.017	5.482	0.314	0.314	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.017	-0.004	7.288	0.060	0.060	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.801	0.859	6.478	-0.691	-0.691	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.844	-0.911	7.068	0.428	0.428	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.924	-0.948	4.064	-0.086	0.330	-0.001	-0.188	-0.227	-0.001
257	A	257	ALA	0	-0.013	-0.002	1.933	-7.658	-10.173	11.731	-5.557	-3.659	-0.026
258	A	258	ASN	0	-0.022	-0.007	3.147	-3.534	-3.467	0.112	0.739	-0.918	0.008
259	A	259	TYR	0	-0.043	-0.048	5.263	-0.318	-0.251	-0.001	-0.006	-0.060	0.000
260	A	260	TYR	0	-0.013	-0.006	7.716	-0.290	-0.290	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.874	0.924	10.422	-0.510	-0.510	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.785	-0.872	10.487	0.871	0.871	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.058	-0.025	13.619	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.903	-0.950	16.512	0.279	0.279	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.059	-0.033	18.787	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.812	-0.895	21.980	0.151	0.151	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.014	-0.014	25.120	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.024	-0.013	27.366	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.876	-0.932	29.878	0.101	0.101	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.071	-0.009	28.627	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.790	-0.879	31.531	0.075	0.075	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.793	-0.868	32.781	0.091	0.091	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.091	-0.053	29.823	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.006	-0.004	33.124	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.004	-0.005	31.612	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.031	0.004	33.476	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.009	0.000	35.212	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.039	-0.014	36.095	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.009	-0.026	30.639	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.021	0.017	27.870	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.800	-0.887	26.704	0.090	0.090	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.014	0.011	28.423	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.037	-0.022	30.039	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.832	0.923	32.584	-0.066	-0.066	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.047	0.035	34.725	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.018	0.000	35.745	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.057	-0.071	38.531	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.847	-0.912	38.326	0.063	0.063	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.036	-0.027	38.733	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.792	-0.838	41.441	0.056	0.056	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.014	-0.002	43.635	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.076	-0.044	43.073	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.889	-0.937	45.494	0.037	0.037	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.079	-0.041	42.716	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ASN	0	0.046	0.012	46.139	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.018	-0.004	42.160	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.018	0.008	40.805	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.021	-0.007	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.011	0.011	36.906	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.052	0.009	35.488	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.017	-0.013	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	CYS	0	0.017	-0.011	26.296	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.075	-0.011	26.888	0.010	0.010	0.000	0.000	0.000	0.000
304	A	304	ASN	0	0.023	-0.008	27.945	0.005	0.005	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.003	0.007	30.777	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.837	0.924	27.329	-0.121	-0.121	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.014	-0.009	32.248	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.019	-0.045	30.320	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.714	-0.853	30.928	0.101	0.101	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.012	-0.009	33.763	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.896	0.925	34.968	-0.088	-0.088	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.754	-0.847	35.135	0.081	0.081	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.013	0.002	37.506	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.010	-0.010	39.508	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.744	0.871	38.028	-0.084	-0.084	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.032	-0.047	38.625	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.035	0.019	44.007	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.920	0.970	45.139	-0.061	-0.061	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.022	-0.005	47.771	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.863	0.940	49.077	-0.046	-0.046	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.899	-0.949	50.919	0.036	0.036	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.055	-0.034	47.291	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.003	0.007	49.806	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.841	0.888	51.645	-0.031	-0.031	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.840	-0.895	52.803	0.031	0.031	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.025	-0.005	46.330	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.832	0.898	46.678	-0.035	-0.035	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.012	0.007	42.299	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.030	-0.008	41.424	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.003	-0.005	39.978	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ILE	0	-0.042	-0.008	37.052	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.005	0.020	36.478	0.004	0.004	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.025	-0.002	31.318	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.037	-0.066	32.082	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.864	0.923	34.118	-0.051	-0.051	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.798	0.893	30.391	-0.098	-0.098	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.007	0.003	32.553	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	PHE	0	0.006	-0.003	35.519	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.010	0.007	39.020	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.016	-0.014	34.263	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.038	0.013	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.032	-0.019	40.160	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.917	0.963	42.452	-0.055	-0.055	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.830	-0.898	39.426	0.073	0.073	0.000	0.000	0.000	0.000
345	A	345	GLY	0	0.018	0.009	43.344	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.039	-0.017	39.318	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.004	-0.009	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.816	-0.892	44.522	0.041	0.041	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.051	-0.017	45.038	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	PHE	0	-0.007	-0.006	39.953	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.008	0.000	46.135	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.813	0.893	49.170	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.028	0.033	48.076	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.033	0.018	50.226	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.055	-0.024	45.115	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	MET	0	-0.004	-0.010	46.159	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.016	-0.009	43.210	0.002	0.002	0.000	0.000	0.000	0.000
358	A	358	CYS	0	-0.028	-0.014	42.061	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	359	THR	0	-0.003	-0.016	40.334	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	PRO	0	-0.020	0.000	36.908	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.018	0.006	35.271	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	CYS	0	-0.075	-0.038	32.815	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.020	0.014	34.876	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.030	0.034	37.778	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	CYS	0	-0.014	-0.036	34.204	0.005	0.005	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.047	-0.025	31.783	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.058	0.046	36.297	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	368	ALA	0	-0.006	0.011	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	HIS	0	-0.027	-0.048	40.060	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.022	0.007	40.557	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.051	0.017	43.094	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.054	-0.012	43.412	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.015	0.010	41.787	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.032	-0.007	45.760	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.850	-0.937	47.593	0.024	0.024	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.000	-0.005	47.846	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.793	-0.860	46.893	0.035	0.035	0.000	0.000	0.000	0.000
378	A	378	ILE	0	0.018	0.005	42.972	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	CYS	0	-0.094	-0.029	40.279	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.049	0.024	38.079	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.021	-0.020	35.479	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.039	0.004	33.247	0.004	0.004	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.044	0.004	31.692	0.005	0.005	0.000	0.000	0.000	0.000
384	A	384	ASN	0	0.053	0.016	26.854	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.889	0.936	28.508	-0.059	-0.059	0.000	0.000	0.000	0.000
386	A	386	ASN	0	0.028	-0.003	31.091	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.021	-0.006	28.490	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.965	0.974	34.648	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.045	0.027	38.322	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.811	0.918	33.778	-0.038	-0.038	0.000	0.000	0.000	0.000
391	A	391	MET	0	0.009	-0.002	36.821	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.031	0.019	40.391	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	393	HIS	0	0.015	0.032	43.314	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	0.003	0.018	41.441	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.054	-0.046	43.358	0.002	0.002	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.028	0.002	42.968	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	TYR	0	-0.019	-0.030	41.239	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	ILE	0	-0.028	-0.016	36.835	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	TYR	0	0.074	0.048	36.749	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.071	-0.025	31.090	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.059	0.031	33.840	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	SER	0	0.062	0.030	32.883	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	PRO	0	0.007	-0.014	32.880	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.813	0.908	36.003	-0.088	-0.088	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.040	0.032	35.589	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	406	ALA	0	0.003	0.016	37.891	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.021	0.009	39.717	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	408	ILE	0	-0.023	-0.014	41.075	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	409	SER	0	0.018	-0.012	41.850	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.021	-0.006	43.897	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.018	-0.001	45.668	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	412	LYS	1	0.809	0.894	47.156	-0.052	-0.052	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.028	0.030	48.184	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	TYR	0	-0.006	-0.009	46.440	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	0.009	0.005	40.172	0.002	0.002	0.000	0.000	0.000	0.000
416	A	416	THR	0	-0.044	-0.057	42.624	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	ASN	0	-0.012	-0.028	38.580	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.868	0.938	41.998	-0.059	-0.059	0.000	0.000	0.000	0.000

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