FMO DATABASE

FMODB ID: 5374Z

Calculation Name: 1VH4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VH4

Chain ID: A

ChEMBL ID:

UniProt ID: P77689

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7416998.44986
FMO2-HF: Nuclear repulsion	7257311.952248
FMO2-HF: Total energy	-159686.497612
FMO2-MP2: Total energy	-160158.124669

3D Structure Molmil

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:9:ASN)

Summations of interaction energy for fragment #1(A:9:ASN)

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.
-6.503	-1.763	2.569	-2.839	-4.468	-0.015

Interaction energy analysis for fragmet #1(A:9:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.003

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	11	LEU	0	0.025	0.012	3.441	-1.585	-0.029	-0.003	-0.568	-0.984	0.002
4	A	12	GLN	0	0.044	0.019	2.468	-3.707	-1.900	2.457	-1.791	-2.473	-0.016
5	A	13	GLN	0	0.016	0.007	2.893	0.779	1.861	0.117	-0.427	-0.772	-0.001
6	A	14	TRP	0	0.020	-0.002	5.816	0.607	0.607	0.000	0.000	0.000	0.000
7	A	15	HIS	0	-0.038	-0.028	7.653	0.257	0.257	0.000	0.000	0.000	0.000
8	A	16	HIS	0	0.029	0.007	6.841	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.023	-0.008	9.883	0.055	0.055	0.000	0.000	0.000	0.000
10	A	18	PHE	0	-0.022	-0.005	12.059	0.062	0.062	0.000	0.000	0.000	0.000
11	A	19	GLU	-1	-0.861	-0.923	13.314	0.289	0.289	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.030	0.059	14.136	0.027	0.027	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.758	-0.877	15.932	-0.124	-0.124	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.012	0.001	19.731	0.028	0.028	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.033	-0.006	22.982	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.722	0.843	18.450	0.007	0.007	0.000	0.000	0.000	0.000
17	A	25	ARG	1	0.841	0.932	16.395	0.099	0.099	0.000	0.000	0.000	0.000
18	A	26	SER	0	0.036	0.016	21.385	0.017	0.017	0.000	0.000	0.000	0.000
19	A	27	PRO	0	0.005	-0.013	21.955	0.005	0.005	0.000	0.000	0.000	0.000
20	A	28	GLN	0	0.093	0.043	22.426	0.009	0.009	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.036	0.029	19.237	0.006	0.006	0.000	0.000	0.000	0.000
22	A	30	GLN	0	0.019	-0.002	16.978	0.003	0.003	0.000	0.000	0.000	0.000
23	A	31	GLN	0	-0.032	-0.020	17.904	0.021	0.021	0.000	0.000	0.000	0.000
24	A	32	HIS	0	-0.002	-0.012	17.410	0.016	0.016	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.027	0.027	11.242	0.006	0.006	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.021	-0.011	13.409	0.045	0.045	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.038	0.020	14.646	0.042	0.042	0.000	0.000	0.000	0.000
28	A	36	LEU	0	0.011	0.019	10.045	0.030	0.030	0.000	0.000	0.000	0.000
29	A	37	LEU	0	-0.042	-0.024	8.521	0.038	0.038	0.000	0.000	0.000	0.000
30	A	38	ARG	1	0.840	0.931	10.634	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.087	-0.051	13.013	0.007	0.007	0.000	0.000	0.000	0.000
32	A	40	GLY	0	0.000	0.006	8.648	0.035	0.035	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.002	-0.012	4.960	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	42	PRO	0	-0.001	0.021	8.659	0.045	0.045	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.029	-0.004	10.593	0.025	0.025	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.879	0.922	12.511	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.950	0.962	15.574	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	46	HIS	0	0.020	0.030	15.282	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	47	GLU	-1	-0.804	-0.901	17.296	0.060	0.060	0.000	0.000	0.000	0.000
40	A	48	ASN	0	0.004	0.017	19.099	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	49	TRP	0	0.047	0.002	15.029	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.882	0.957	16.948	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	51	TYR	0	0.017	0.004	19.412	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	52	THR	0	-0.017	-0.029	16.707	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	53	PRO	0	-0.035	0.000	14.802	0.046	0.046	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.066	0.021	10.075	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.802	-0.882	9.623	0.008	0.008	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.010	0.004	9.207	-0.156	-0.156	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.037	0.003	9.592	-0.133	-0.133	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.014	-0.020	4.421	-0.360	-0.200	0.000	-0.034	-0.126	0.000
51	A	59	ASN	0	-0.104	-0.044	4.416	0.004	0.073	-0.001	-0.017	-0.050	0.000
52	A	60	SER	0	0.023	0.016	5.557	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	61	GLN	0	0.009	0.016	5.049	-1.836	-1.770	-0.001	-0.002	-0.063	0.000
54	A	62	PHE	0	-0.003	-0.003	5.961	0.468	0.468	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.013	0.019	8.926	0.022	0.022	0.000	0.000	0.000	0.000
56	A	64	SER	0	0.007	-0.015	11.990	0.030	0.030	0.000	0.000	0.000	0.000
57	A	65	ILE	0	-0.034	-0.015	15.101	0.045	0.045	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.017	0.006	18.304	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.004	0.003	21.632	0.011	0.011	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.969	-0.981	23.955	-0.106	-0.106	0.000	0.000	0.000	0.000
61	A	69	ILE	0	-0.030	-0.021	26.309	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	70	SER	0	0.033	0.014	30.002	0.009	0.009	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.060	0.004	33.690	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	72	GLN	0	0.019	0.004	36.168	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	73	GLN	0	0.029	0.018	29.563	0.004	0.004	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.814	0.888	32.565	0.081	0.081	0.000	0.000	0.000	0.000
67	A	75	ASP	-1	-0.824	-0.910	33.544	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	76	ALA	0	-0.035	-0.003	34.145	0.003	0.003	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.003	0.000	28.836	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.044	-0.025	32.919	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.003	0.010	34.187	0.002	0.002	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.034	-0.022	36.888	0.002	0.002	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.009	-0.011	38.899	0.002	0.002	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.836	-0.880	41.505	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	83	SER	0	-0.057	-0.041	39.452	0.001	0.001	0.000	0.000	0.000	0.000
76	A	84	VAL	0	0.014	0.017	38.927	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.888	0.947	35.349	0.075	0.075	0.000	0.000	0.000	0.000
78	A	86	LEU	0	-0.013	-0.003	33.081	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.005	-0.012	30.299	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	88	PHE	0	-0.034	-0.023	26.300	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.024	0.007	25.035	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.768	-0.871	20.645	-0.247	-0.247	0.000	0.000	0.000	0.000
83	A	91	GLY	0	-0.008	-0.005	20.849	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.777	0.863	20.657	0.169	0.169	0.000	0.000	0.000	0.000
85	A	93	TYR	0	0.054	0.023	24.938	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.031	0.011	28.418	0.001	0.001	0.000	0.000	0.000	0.000
87	A	95	PRO	0	0.047	0.021	30.823	0.002	0.002	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.023	-0.004	34.168	0.003	0.003	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.048	-0.019	31.284	0.002	0.002	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.030	-0.012	33.584	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.846	-0.911	36.037	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.014	-0.005	38.743	0.001	0.001	0.000	0.000	0.000	0.000
93	A	101	THR	0	0.043	0.009	37.255	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.936	-0.947	40.665	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.002	-0.006	43.492	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	104	SER	0	-0.057	-0.043	42.158	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	GLY	0	-0.014	-0.008	44.573	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	TYR	0	-0.046	-0.049	39.166	0.002	0.002	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.832	-0.893	40.082	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.003	-0.017	34.787	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	109	SER	0	-0.046	-0.015	35.251	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.005	0.005	29.774	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	111	ASN	0	0.011	0.004	30.278	0.002	0.002	0.000	0.000	0.000	0.000
104	A	112	ASP	-1	-0.728	-0.855	24.317	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.876	-0.903	27.070	0.019	0.019	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.793	0.840	21.312	0.028	0.028	0.000	0.000	0.000	0.000
107	A	115	GLN	0	-0.095	-0.066	28.435	0.010	0.010	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.007	0.014	30.878	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.072	-0.023	26.300	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.011	0.014	29.320	0.005	0.005	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.927	-0.962	26.678	0.052	0.052	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.073	-0.045	23.222	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.026	0.009	25.178	0.006	0.006	0.000	0.000	0.000	0.000
114	A	122	GLN	0	0.020	0.007	21.215	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	ALA	0	-0.024	-0.007	19.775	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.821	-0.916	16.527	0.052	0.052	0.000	0.000	0.000	0.000
117	A	125	VAL	0	0.006	-0.009	11.776	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	126	PHE	0	0.018	-0.009	11.232	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.014	0.036	14.744	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.020	0.010	14.658	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.007	0.006	10.845	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	130	THR	0	0.007	-0.011	14.063	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.819	-0.872	17.318	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.080	-0.028	14.744	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	133	LEU	0	0.004	-0.016	12.026	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.003	0.021	16.611	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.028	-0.016	19.846	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.024	-0.008	22.070	0.008	0.008	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.024	-0.009	24.752	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.014	-0.034	27.281	0.003	0.003	0.000	0.000	0.000	0.000
131	A	139	HIS	0	-0.039	-0.009	30.223	0.002	0.002	0.000	0.000	0.000	0.000
132	A	140	ILE	0	0.005	-0.006	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	141	ALA	0	0.031	0.025	35.509	0.003	0.003	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.014	0.020	38.653	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	143	LYS	1	0.825	0.883	41.798	0.013	0.013	0.000	0.000	0.000	0.000
136	A	144	ARG	1	0.880	0.900	44.717	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.021	-0.002	46.926	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	GLN	0	-0.121	-0.045	46.073	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.879	0.917	46.024	0.015	0.015	0.000	0.000	0.000	0.000
140	A	148	PRO	0	-0.023	0.002	42.705	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.009	0.008	45.679	0.000	0.000	0.000	0.000	0.000	0.000
142	A	150	LYS	1	0.835	0.906	43.676	0.041	0.041	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.025	0.027	39.657	0.002	0.002	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.020	0.018	35.400	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.002	-0.002	33.960	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.006	-0.005	30.230	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.024	0.002	30.537	0.000	0.000	0.000	0.000	0.000	0.000
148	A	156	HIS	0	-0.013	-0.007	25.115	0.004	0.004	0.000	0.000	0.000	0.000
149	A	157	ILE	0	0.007	0.004	26.162	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.028	0.025	19.490	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	GLN	0	-0.049	-0.030	21.376	0.005	0.005	0.000	0.000	0.000	0.000
152	A	160	GLY	0	0.024	0.015	17.884	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.015	-0.009	15.429	0.045	0.045	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.005	-0.006	18.042	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	163	GLY	0	-0.010	-0.003	16.541	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.924	-0.978	12.185	-0.767	-0.767	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-1.006	-0.997	10.978	-0.944	-0.944	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.040	-0.029	10.474	0.141	0.141	0.000	0.000	0.000	0.000
159	A	167	ASN	0	0.017	0.010	11.913	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.054	-0.034	11.974	0.024	0.024	0.000	0.000	0.000	0.000
161	A	169	ALA	0	0.020	0.018	14.688	0.020	0.020	0.000	0.000	0.000	0.000
162	A	170	HIS	0	0.038	0.027	13.808	0.061	0.061	0.000	0.000	0.000	0.000
163	A	171	TYR	0	-0.019	-0.023	18.799	0.016	0.016	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.813	0.874	22.482	0.029	0.029	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.012	-0.002	24.384	0.007	0.007	0.000	0.000	0.000	0.000
166	A	174	HIS	0	0.080	0.051	27.976	0.003	0.003	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.038	-0.006	30.501	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.867	-0.923	33.983	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.012	-0.006	36.755	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.073	0.025	39.861	0.003	0.003	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.793	-0.881	42.664	0.000	0.000	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.033	0.013	45.481	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.069	-0.009	43.092	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.837	-0.918	43.576	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.008	-0.006	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.033	-0.016	39.184	0.001	0.001	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.015	0.000	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.001	-0.014	33.826	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.719	-0.839	27.060	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	188	HIS	0	0.025	0.008	30.207	0.002	0.002	0.000	0.000	0.000	0.000
181	A	189	PHE	0	-0.017	0.008	23.984	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.001	0.001	26.470	0.001	0.001	0.000	0.000	0.000	0.000
183	A	191	SER	0	0.046	-0.013	22.388	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	LEU	0	-0.048	-0.018	24.287	0.012	0.012	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.009	-0.008	23.263	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.887	-0.949	23.865	-0.230	-0.230	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.036	0.006	19.421	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.877	0.943	11.027	0.752	0.752	0.000	0.000	0.000	0.000
189	A	197	HIS	0	0.030	0.045	15.662	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	198	PHE	0	-0.037	-0.036	11.342	0.033	0.033	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.018	-0.037	15.027	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	200	GLY	0	0.026	0.030	17.327	0.014	0.014	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.012	-0.016	18.098	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	ARG	1	0.773	0.854	21.291	0.015	0.015	0.000	0.000	0.000	0.000
195	A	203	PHE	0	-0.010	-0.012	23.246	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	204	THR	0	-0.014	-0.005	26.081	0.003	0.003	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.031	-0.022	28.711	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	206	ASN	0	-0.044	-0.023	32.473	0.005	0.005	0.000	0.000	0.000	0.000
199	A	207	VAL	0	-0.033	-0.023	35.120	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.041	0.022	38.359	0.003	0.003	0.000	0.000	0.000	0.000
201	A	209	ALA	0	0.072	0.032	41.280	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	210	ASN	0	-0.066	-0.047	44.500	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.051	0.011	41.901	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	212	HIS	0	0.018	-0.001	42.479	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.022	0.009	34.836	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	214	GLN	0	-0.058	-0.020	38.825	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	HIS	0	0.013	0.018	30.067	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	ILE	0	0.021	0.011	34.292	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.824	0.935	24.401	0.079	0.079	0.000	0.000	0.000	0.000
210	A	218	LEU	0	0.014	0.002	30.598	0.002	0.002	0.000	0.000	0.000	0.000
211	A	219	ALA	0	0.026	0.014	25.049	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	220	PHE	0	-0.018	-0.025	27.013	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.744	-0.843	21.999	-0.202	-0.202	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.015	-0.031	21.073	0.005	0.005	0.000	0.000	0.000	0.000
215	A	223	PRO	0	-0.004	-0.033	22.415	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	224	LEU	0	-0.011	0.000	18.396	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	225	SER	0	0.012	0.023	17.201	-0.054	-0.054	0.000	0.000	0.000	0.000
218	A	226	HIS	0	-0.015	0.010	14.069	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	HIS	0	-0.020	-0.023	16.597	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	PHE	0	-0.045	-0.030	15.108	0.029	0.029	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.036	0.017	17.854	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	230	HIS	0	-0.039	-0.008	20.003	0.013	0.013	0.000	0.000	0.000	0.000
223	A	231	ASN	0	-0.032	-0.022	22.299	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.734	-0.839	25.532	0.016	0.016	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.029	-0.025	28.121	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	234	LEU	0	0.033	0.021	30.987	0.004	0.004	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.006	-0.007	34.056	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.026	0.023	37.738	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.868	-0.951	40.734	0.009	0.009	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.865	-0.942	44.176	0.002	0.002	0.000	0.000	0.000	0.000
231	A	239	ALA	0	-0.041	0.002	41.313	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	240	THR	0	-0.001	-0.028	42.107	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	ALA	0	-0.001	0.006	36.866	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	242	PHE	0	-0.031	-0.018	38.079	0.001	0.001	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.041	-0.025	32.290	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	244	HIS	0	0.034	0.000	34.535	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	SER	0	-0.004	0.000	29.242	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	246	PHE	0	0.007	-0.006	31.140	0.002	0.002	0.000	0.000	0.000	0.000
239	A	247	LEU	0	0.001	-0.003	25.628	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.013	-0.011	27.996	0.001	0.001	0.000	0.000	0.000	0.000
241	A	249	GLY	0	0.054	0.009	25.272	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	250	GLY	0	-0.016	0.019	21.051	0.008	0.008	0.000	0.000	0.000	0.000
243	A	251	ALA	0	-0.031	-0.010	17.972	0.015	0.015	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.046	-0.033	16.191	0.021	0.021	0.000	0.000	0.000	0.000
245	A	253	LEU	0	0.007	0.017	18.443	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.821	0.893	17.113	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	255	HIS	0	-0.011	-0.011	20.110	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	256	ASN	0	-0.023	-0.020	19.477	0.017	0.017	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.009	0.011	23.741	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	258	SER	0	0.027	0.010	24.720	0.005	0.005	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.037	-0.048	27.729	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.002	0.006	31.189	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.017	-0.004	33.647	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	262	ASN	0	0.017	-0.017	34.444	0.004	0.004	0.000	0.000	0.000	0.000
255	A	263	GLY	0	0.034	0.010	38.631	0.002	0.002	0.000	0.000	0.000	0.000
256	A	264	GLU	-1	-0.959	-0.973	42.236	0.015	0.015	0.000	0.000	0.000	0.000
257	A	265	ASN	0	-0.038	-0.032	45.082	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	SER	0	0.023	0.016	41.588	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	267	THR	0	-0.053	-0.031	42.603	0.001	0.001	0.000	0.000	0.000	0.000
260	A	268	LEU	0	0.011	0.013	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.880	0.928	38.200	0.021	0.021	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.015	0.009	31.339	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	271	ASN	0	0.033	0.017	34.475	0.005	0.005	0.000	0.000	0.000	0.000
264	A	272	SER	0	-0.036	-0.032	29.913	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	273	LEU	0	0.026	0.018	31.723	0.003	0.003	0.000	0.000	0.000	0.000
266	A	274	ALA	0	0.024	0.011	27.890	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	275	MET	0	-0.012	-0.005	29.066	0.005	0.005	0.000	0.000	0.000	0.000
268	A	276	PRO	0	0.017	0.032	25.572	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.013	-0.015	26.817	0.007	0.007	0.000	0.000	0.000	0.000
270	A	278	LYS	1	0.863	0.925	25.243	0.174	0.174	0.000	0.000	0.000	0.000
271	A	279	ASN	0	0.001	-0.003	22.042	0.015	0.015	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.760	-0.852	21.362	-0.173	-0.173	0.000	0.000	0.000	0.000
273	A	281	VAL	0	-0.002	-0.006	19.841	0.018	0.018	0.000	0.000	0.000	0.000
274	A	282	CYS	0	-0.021	-0.004	21.571	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.777	-0.843	20.080	0.004	0.004	0.000	0.000	0.000	0.000
276	A	284	THR	0	-0.005	-0.013	22.981	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.818	0.867	21.114	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	286	THR	0	-0.034	-0.042	25.499	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	287	TRP	0	-0.030	-0.013	25.208	0.007	0.007	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.018	-0.018	28.352	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.755	-0.845	29.974	0.041	0.041	0.000	0.000	0.000	0.000
282	A	290	HIS	0	0.007	-0.011	33.767	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	291	ASN	0	-0.015	-0.031	33.836	0.004	0.004	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.904	0.971	38.068	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	293	GLY	0	0.067	0.030	41.678	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.031	-0.027	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	CYS	0	-0.027	0.041	41.478	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	296	ASN	0	-0.026	-0.022	43.152	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	SER	0	0.021	0.016	37.705	0.000	0.000	0.000	0.000	0.000	0.000
290	A	298	ARG	1	0.791	0.879	39.144	0.005	0.005	0.000	0.000	0.000	0.000
291	A	299	GLN	0	0.101	0.069	32.527	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	300	LEU	0	-0.060	-0.013	36.013	0.002	0.002	0.000	0.000	0.000	0.000
293	A	301	HIS	0	0.034	0.043	31.508	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	302	LYS	1	0.853	0.943	33.600	0.036	0.036	0.000	0.000	0.000	0.000
295	A	303	THR	0	-0.006	-0.029	29.768	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	304	ILE	0	0.022	0.009	32.221	0.004	0.004	0.000	0.000	0.000	0.000
297	A	305	VAL	0	-0.034	0.002	28.770	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	306	SER	0	0.024	0.013	30.496	0.005	0.005	0.000	0.000	0.000	0.000
299	A	307	ASP	-1	-0.857	-0.956	30.169	-0.100	-0.100	0.000	0.000	0.000	0.000
300	A	308	LYS	1	0.904	0.958	26.090	0.139	0.139	0.000	0.000	0.000	0.000
301	A	309	GLY	0	0.024	0.049	25.469	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	310	ARG	1	0.804	0.868	20.159	0.085	0.085	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.010	-0.002	24.757	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	312	VAL	0	-0.031	-0.021	22.053	0.007	0.007	0.000	0.000	0.000	0.000
305	A	313	PHE	0	0.017	0.003	25.202	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	314	ASN	0	0.003	-0.017	24.650	0.011	0.011	0.000	0.000	0.000	0.000
307	A	315	GLY	0	0.051	0.034	26.594	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.037	-0.004	27.149	0.001	0.001	0.000	0.000	0.000	0.000
309	A	317	ILE	0	-0.015	-0.020	29.844	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	318	ASN	0	-0.043	-0.026	32.133	0.000	0.000	0.000	0.000	0.000	0.000
311	A	319	VAL	0	0.017	0.007	34.164	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.069	0.036	37.347	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	GLN	0	0.045	0.009	38.576	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	322	HIS	0	-0.041	-0.029	41.610	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.008	0.041	41.278	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.020	-0.006	43.330	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	325	LYS	1	0.779	0.852	46.413	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	326	THR	0	0.023	0.019	40.507	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	327	ASP	-1	-0.837	-0.904	43.480	0.001	0.001	0.000	0.000	0.000	0.000
320	A	328	GLY	0	0.030	0.015	39.906	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	329	GLN	0	-0.067	-0.034	39.941	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	MET	0	-0.016	0.016	32.627	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	331	THR	0	0.013	0.008	36.800	0.002	0.002	0.000	0.000	0.000	0.000
324	A	332	ASN	0	0.014	0.022	32.017	0.001	0.001	0.000	0.000	0.000	0.000
325	A	333	ASN	0	-0.030	-0.017	34.894	0.001	0.001	0.000	0.000	0.000	0.000
326	A	334	ASN	0	0.006	0.003	32.122	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.011	0.016	34.797	0.002	0.002	0.000	0.000	0.000	0.000
328	A	336	LEU	0	-0.006	-0.009	32.083	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	337	MET	0	0.006	-0.016	34.357	0.004	0.004	0.000	0.000	0.000	0.000
330	A	338	GLY	0	-0.015	-0.007	34.476	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	339	LYS	1	0.915	0.951	34.318	0.076	0.076	0.000	0.000	0.000	0.000
332	A	340	LEU	0	-0.039	-0.024	29.521	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	ALA	0	-0.032	0.010	29.180	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	342	GLU	-1	-0.842	-0.893	25.066	-0.071	-0.071	0.000	0.000	0.000	0.000
335	A	343	VAL	0	0.001	-0.020	28.085	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	344	ASP	-1	-0.896	-0.935	25.231	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	345	THR	0	-0.051	-0.049	27.222	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.819	0.904	23.596	-0.046	-0.046	0.000	0.000	0.000	0.000
339	A	347	PRO	0	0.004	0.022	28.546	0.002	0.002	0.000	0.000	0.000	0.000
340	A	348	GLN	0	-0.052	-0.050	27.391	0.003	0.003	0.000	0.000	0.000	0.000
341	A	349	LEU	0	-0.033	-0.012	31.212	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	GLU	-1	-0.835	-0.897	30.139	0.054	0.054	0.000	0.000	0.000	0.000
343	A	351	ILE	0	-0.010	-0.012	34.930	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	352	TYR	0	-0.027	-0.010	33.747	0.002	0.002	0.000	0.000	0.000	0.000
345	A	353	ALA	0	-0.019	-0.012	40.302	0.001	0.001	0.000	0.000	0.000	0.000
346	A	354	ASP	-1	-0.867	-0.935	43.506	0.019	0.019	0.000	0.000	0.000	0.000
347	A	355	ASP	-1	-0.819	-0.875	46.390	0.010	0.010	0.000	0.000	0.000	0.000
348	A	356	VAL	0	-0.023	-0.015	42.827	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	LYS	1	0.855	0.919	45.005	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	358	CYS	0	-0.007	0.012	39.935	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	SER	0	-0.006	-0.009	40.762	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	HIS	0	0.050	0.010	33.972	0.000	0.000	0.000	0.000	0.000	0.000
353	A	361	GLY	0	0.002	0.012	37.866	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	ALA	0	0.006	-0.004	34.628	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	363	THR	0	-0.016	-0.005	36.620	0.001	0.001	0.000	0.000	0.000	0.000
356	A	364	VAL	0	0.036	0.012	33.877	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.011	0.015	36.730	0.003	0.003	0.000	0.000	0.000	0.000
358	A	366	ARG	1	0.808	0.880	37.936	0.046	0.046	0.000	0.000	0.000	0.000
359	A	367	ILE	0	0.014	0.004	39.996	0.003	0.003	0.000	0.000	0.000	0.000
360	A	368	ASP	-1	-0.862	-0.931	42.907	-0.036	-0.036	0.000	0.000	0.000	0.000
361	A	369	ASP	-1	-0.775	-0.861	45.287	-0.049	-0.049	0.000	0.000	0.000	0.000
362	A	370	GLU	-1	-0.887	-0.942	47.435	-0.034	-0.034	0.000	0.000	0.000	0.000
363	A	371	GLN	0	0.005	0.002	47.001	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	ILE	0	0.000	-0.007	44.933	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	PHE	0	-0.032	-0.024	48.824	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	TYR	0	0.031	0.019	51.976	0.001	0.001	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.035	0.021	49.199	0.001	0.001	0.000	0.000	0.000	0.000
368	A	376	ARG	1	0.986	1.011	51.481	0.043	0.043	0.000	0.000	0.000	0.000
369	A	377	SER	0	-0.152	-0.081	53.257	0.001	0.001	0.000	0.000	0.000	0.000
370	A	378	ARG	1	0.881	0.927	55.888	0.033	0.033	0.000	0.000	0.000	0.000
371	A	379	GLY	0	-0.011	0.013	56.279	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	ILE	0	-0.014	0.000	50.159	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	ASN	0	-0.043	-0.034	47.987	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	382	GLN	0	0.048	0.009	43.163	0.002	0.002	0.000	0.000	0.000	0.000
375	A	383	GLN	0	0.037	0.030	42.416	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	384	ASP	-1	-0.807	-0.898	44.199	-0.059	-0.059	0.000	0.000	0.000	0.000
377	A	385	ALA	0	-0.041	-0.022	46.527	0.001	0.001	0.000	0.000	0.000	0.000
378	A	386	GLN	0	0.006	-0.022	41.251	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	387	GLN	0	0.000	0.001	41.019	0.002	0.002	0.000	0.000	0.000	0.000
380	A	388	MET	0	-0.024	-0.003	42.785	0.001	0.001	0.000	0.000	0.000	0.000
381	A	389	ILE	0	-0.025	-0.010	42.965	0.002	0.002	0.000	0.000	0.000	0.000
382	A	390	ILE	0	0.001	-0.008	37.627	0.002	0.002	0.000	0.000	0.000	0.000
383	A	391	TYR	0	-0.001	-0.023	39.642	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	ALA	0	-0.020	-0.007	41.932	0.002	0.002	0.000	0.000	0.000	0.000
385	A	393	PHE	0	-0.055	-0.023	36.364	0.003	0.003	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.011	-0.011	38.072	0.002	0.002	0.000	0.000	0.000	0.000
387	A	395	ALA	0	0.044	0.038	39.452	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	GLU	-1	-0.897	-0.951	41.316	-0.026	-0.026	0.000	0.000	0.000	0.000
389	A	397	LEU	0	-0.043	-0.027	35.371	0.002	0.002	0.000	0.000	0.000	0.000
390	A	398	THR	0	0.036	0.002	38.405	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	399	GLU	-1	-0.877	-0.938	40.253	-0.041	-0.041	0.000	0.000	0.000	0.000
392	A	400	ALA	0	-0.053	-0.011	39.875	0.002	0.002	0.000	0.000	0.000	0.000
393	A	401	LEU	0	-0.067	-0.028	37.539	0.001	0.001	0.000	0.000	0.000	0.000
394	A	402	ARG	1	0.915	0.944	41.635	0.029	0.029	0.000	0.000	0.000	0.000
395	A	403	ASP	-1	-0.843	-0.912	42.656	-0.048	-0.048	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.762	-0.877	43.459	-0.048	-0.048	0.000	0.000	0.000	0.000
397	A	405	GLY	0	0.036	0.018	44.196	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	406	LEU	0	-0.013	-0.010	37.071	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	407	LYS	1	0.813	0.902	39.442	0.038	0.038	0.000	0.000	0.000	0.000
400	A	408	GLN	0	-0.034	-0.031	40.447	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	409	GLN	0	-0.035	-0.019	37.449	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	410	VAL	0	0.002	0.009	35.207	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	411	LEU	0	0.000	-0.004	36.416	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	412	ALA	0	0.014	0.021	37.995	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	413	ARG	1	0.795	0.909	27.441	0.129	0.129	0.000	0.000	0.000	0.000
406	A	414	ILE	0	-0.012	-0.022	33.717	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	415	GLY	0	0.047	0.024	35.299	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	416	GLN	0	-0.040	-0.024	32.200	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	417	ARG	1	0.753	0.856	26.225	0.123	0.123	0.000	0.000	0.000	0.000
410	A	418	LEU	0	-0.030	0.013	33.399	0.003	0.003	0.000	0.000	0.000	0.000
411	A	419	PRO	0	-0.001	-0.014	36.850	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	420	GLY	0	0.012	0.011	38.061	0.004	0.004	0.000	0.000	0.000	0.000
413	A	421	GLY	0	-0.030	0.003	36.431	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASN)