FMO DATABASE

FMODB ID: MNJVZ

Calculation Name: 3AQ1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AQ1

Chain ID: B

ChEMBL ID:

UniProt ID: Q12UN6

Base Structure: X-ray

Registration Date: 2023-09-23

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5919827.566082
FMO2-HF: Nuclear repulsion	5766666.866629
FMO2-HF: Total energy	-153160.699454
FMO2-MP2: Total energy	-153604.083013

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(B:81:VAL)

Summations of interaction energy for fragment #1(B:81:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.22	-3.113	0.935	-1.826	-3.217	-0.008

Interaction energy analysis for fragmet #1(B:81:VAL)

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 : -0.041

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	B	83	ASP	-1	-0.814	-0.915	3.306	-5.126	-3.124	0.032	-0.958	-1.077	-0.001
4	B	84	GLY	0	0.024	0.026	5.445	0.324	0.324	0.000	0.000	0.000	0.000
5	B	85	THR	0	-0.026	-0.021	2.760	-0.497	0.213	0.322	-0.204	-0.827	0.001
6	B	86	THR	0	0.002	-0.001	2.717	-1.954	-0.666	0.577	-0.640	-1.226	-0.008
7	B	87	THR	0	0.006	-0.004	4.027	0.565	0.672	0.004	-0.024	-0.087	0.000
8	B	88	ALA	0	-0.001	-0.003	7.278	0.195	0.195	0.000	0.000	0.000	0.000
9	B	89	ALA	0	-0.025	-0.014	5.613	0.171	0.171	0.000	0.000	0.000	0.000
10	B	90	VAL	0	0.007	0.001	6.842	0.144	0.144	0.000	0.000	0.000	0.000
11	B	91	LEU	0	0.027	0.023	9.208	0.138	0.138	0.000	0.000	0.000	0.000
12	B	92	SER	0	-0.020	-0.011	11.136	0.103	0.103	0.000	0.000	0.000	0.000
13	B	93	GLY	0	0.008	0.007	11.426	0.062	0.062	0.000	0.000	0.000	0.000
14	B	94	GLU	-1	-0.828	-0.888	12.989	-0.308	-0.308	0.000	0.000	0.000	0.000
15	B	95	LEU	0	-0.001	0.006	15.267	0.054	0.054	0.000	0.000	0.000	0.000
16	B	96	LEU	0	-0.021	-0.005	14.189	0.046	0.046	0.000	0.000	0.000	0.000
17	B	97	SER	0	0.031	0.021	16.840	0.028	0.028	0.000	0.000	0.000	0.000
18	B	98	LYS	1	0.822	0.897	19.103	0.298	0.298	0.000	0.000	0.000	0.000
19	B	99	ALA	0	-0.009	-0.001	20.658	0.021	0.021	0.000	0.000	0.000	0.000
20	B	100	GLU	-1	-0.922	-0.972	19.947	-0.145	-0.145	0.000	0.000	0.000	0.000
21	B	101	GLU	-1	-0.844	-0.911	22.628	-0.191	-0.191	0.000	0.000	0.000	0.000
22	B	102	LEU	0	-0.055	-0.026	25.213	0.016	0.016	0.000	0.000	0.000	0.000
23	B	103	ILE	0	0.010	0.010	24.660	0.013	0.013	0.000	0.000	0.000	0.000
24	B	104	MET	0	-0.067	-0.031	25.510	0.009	0.009	0.000	0.000	0.000	0.000
25	B	105	LYS	1	0.908	0.955	29.357	0.122	0.122	0.000	0.000	0.000	0.000
26	B	106	GLY	0	-0.027	-0.002	31.477	0.004	0.004	0.000	0.000	0.000	0.000
27	B	107	VAL	0	-0.093	-0.045	29.064	0.008	0.008	0.000	0.000	0.000	0.000
28	B	108	HIS	0	0.031	0.002	29.536	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	109	SER	0	0.094	0.022	25.376	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	110	THR	0	-0.020	0.002	26.199	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	111	ILE	0	-0.033	-0.020	27.855	0.000	0.000	0.000	0.000	0.000	0.000
32	B	112	ILE	0	-0.007	0.008	23.355	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	113	SER	0	-0.012	-0.006	23.207	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	114	GLU	-1	-0.796	-0.904	23.819	-0.054	-0.054	0.000	0.000	0.000	0.000
35	B	115	GLY	0	0.009	0.008	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	116	TYR	0	-0.055	-0.059	19.911	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	117	ARG	1	0.824	0.885	21.394	0.039	0.039	0.000	0.000	0.000	0.000
38	B	118	HIS	0	-0.020	-0.002	22.840	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	119	ALA	0	0.005	0.001	22.183	0.000	0.000	0.000	0.000	0.000	0.000
40	B	120	ALA	0	0.030	0.023	18.683	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	121	GLU	-1	-0.900	-0.967	20.295	-0.064	-0.064	0.000	0.000	0.000	0.000
42	B	122	LYS	1	0.797	0.884	22.986	0.093	0.093	0.000	0.000	0.000	0.000
43	B	123	CYS	0	-0.036	-0.024	19.333	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	124	ARG	1	0.900	0.959	20.977	0.045	0.045	0.000	0.000	0.000	0.000
45	B	125	GLU	-1	-0.823	-0.895	21.787	-0.079	-0.079	0.000	0.000	0.000	0.000
46	B	126	ILE	0	0.001	0.013	23.135	0.004	0.004	0.000	0.000	0.000	0.000
47	B	127	LEU	0	0.036	0.009	17.413	0.000	0.000	0.000	0.000	0.000	0.000
48	B	128	GLU	-1	-0.838	-0.913	21.889	-0.061	-0.061	0.000	0.000	0.000	0.000
49	B	129	THR	0	-0.055	-0.021	24.654	0.014	0.014	0.000	0.000	0.000	0.000
50	B	130	ILE	0	-0.102	-0.060	20.937	0.003	0.003	0.000	0.000	0.000	0.000
51	B	131	THR	0	-0.024	-0.011	20.716	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	132	ILE	0	-0.022	0.004	23.135	0.012	0.012	0.000	0.000	0.000	0.000
53	B	133	ALA	0	-0.005	-0.010	24.371	0.003	0.003	0.000	0.000	0.000	0.000
54	B	134	ILE	0	-0.021	-0.015	23.714	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	135	SER	0	0.015	0.016	26.906	0.011	0.011	0.000	0.000	0.000	0.000
56	B	136	PRO	0	0.066	0.017	28.886	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	137	ASP	-1	-0.864	-0.925	29.878	0.020	0.020	0.000	0.000	0.000	0.000
58	B	138	ASP	-1	-0.914	-0.943	29.493	-0.041	-0.041	0.000	0.000	0.000	0.000
59	B	139	GLU	-1	-0.894	-0.950	29.341	0.012	0.012	0.000	0.000	0.000	0.000
60	B	140	ALA	0	-0.013	-0.004	29.165	0.001	0.001	0.000	0.000	0.000	0.000
61	B	141	ALA	0	0.025	0.015	26.699	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	142	LEU	0	-0.007	-0.007	25.029	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	143	ILE	0	-0.019	-0.013	24.335	0.008	0.008	0.000	0.000	0.000	0.000
64	B	144	LYS	1	0.764	0.875	23.824	0.126	0.126	0.000	0.000	0.000	0.000
65	B	145	ILE	0	0.027	0.011	20.086	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	146	ALA	0	-0.018	0.001	19.780	0.002	0.002	0.000	0.000	0.000	0.000
67	B	147	GLY	0	0.010	0.008	19.857	0.015	0.015	0.000	0.000	0.000	0.000
68	B	148	THR	0	-0.055	-0.044	16.740	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	149	ALA	0	0.025	0.018	14.960	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	150	ILE	0	-0.046	-0.003	15.788	0.035	0.035	0.000	0.000	0.000	0.000
71	B	151	THR	0	-0.002	-0.007	15.364	-0.042	-0.042	0.000	0.000	0.000	0.000
72	B	152	GLY	0	0.053	0.021	16.315	0.036	0.036	0.000	0.000	0.000	0.000
73	B	153	LYS	1	0.914	0.936	17.098	-0.011	-0.011	0.000	0.000	0.000	0.000
74	B	154	GLY	0	0.045	0.030	19.896	0.022	0.022	0.000	0.000	0.000	0.000
75	B	155	ALA	0	-0.032	0.001	19.406	0.009	0.009	0.000	0.000	0.000	0.000
76	B	156	GLU	-1	-0.942	-0.980	21.425	-0.060	-0.060	0.000	0.000	0.000	0.000
77	B	157	ALA	0	-0.011	-0.012	24.288	0.000	0.000	0.000	0.000	0.000	0.000
78	B	158	TYR	0	-0.008	-0.016	24.553	0.009	0.009	0.000	0.000	0.000	0.000
79	B	159	LYS	1	0.909	0.984	20.342	0.067	0.067	0.000	0.000	0.000	0.000
80	B	160	GLU	-1	-0.840	-0.912	24.456	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	161	LYS	1	0.839	0.892	27.311	-0.023	-0.023	0.000	0.000	0.000	0.000
82	B	162	LEU	0	0.048	0.014	21.245	0.005	0.005	0.000	0.000	0.000	0.000
83	B	163	SER	0	0.008	0.007	23.869	0.010	0.010	0.000	0.000	0.000	0.000
84	B	164	ALA	0	0.009	0.001	24.846	0.004	0.004	0.000	0.000	0.000	0.000
85	B	165	LEU	0	-0.055	-0.023	26.647	0.004	0.004	0.000	0.000	0.000	0.000
86	B	166	THR	0	0.002	-0.017	21.932	0.014	0.014	0.000	0.000	0.000	0.000
87	B	167	VAL	0	0.028	0.014	24.951	0.007	0.007	0.000	0.000	0.000	0.000
88	B	168	LYS	1	0.905	0.960	26.960	-0.058	-0.058	0.000	0.000	0.000	0.000
89	B	169	ALA	0	-0.018	-0.015	26.627	0.000	0.000	0.000	0.000	0.000	0.000
90	B	170	VAL	0	0.025	0.010	23.510	0.007	0.007	0.000	0.000	0.000	0.000
91	B	171	ARG	1	0.813	0.876	26.725	-0.024	-0.024	0.000	0.000	0.000	0.000
92	B	172	SER	0	-0.022	0.004	29.957	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	173	ILE	0	-0.014	-0.003	25.066	0.000	0.000	0.000	0.000	0.000	0.000
94	B	174	VAL	0	-0.006	0.010	27.454	0.006	0.006	0.000	0.000	0.000	0.000
95	B	175	GLU	-1	-0.888	-0.943	27.909	0.112	0.112	0.000	0.000	0.000	0.000
96	B	176	GLU	-1	-0.890	-0.953	30.117	0.034	0.034	0.000	0.000	0.000	0.000
97	B	177	GLU	-1	-0.881	-0.935	29.120	0.095	0.095	0.000	0.000	0.000	0.000
98	B	178	GLU	-1	-0.973	-0.983	32.523	0.029	0.029	0.000	0.000	0.000	0.000
99	B	179	ASP	-1	-0.993	-0.992	27.407	0.038	0.038	0.000	0.000	0.000	0.000
100	B	180	GLY	0	-0.021	-0.022	28.015	-0.010	-0.010	0.000	0.000	0.000	0.000
101	B	181	LEU	0	-0.022	0.007	27.471	0.005	0.005	0.000	0.000	0.000	0.000
102	B	182	LYS	1	0.769	0.878	24.886	-0.098	-0.098	0.000	0.000	0.000	0.000
103	B	183	VAL	0	0.000	-0.013	23.161	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	184	ASN	0	0.012	0.012	22.749	0.040	0.040	0.000	0.000	0.000	0.000
105	B	185	VAL	0	0.013	-0.009	20.500	0.001	0.001	0.000	0.000	0.000	0.000
106	B	186	LEU	0	0.003	0.008	17.690	0.004	0.004	0.000	0.000	0.000	0.000
107	B	187	GLU	-1	-0.881	-0.914	21.792	0.211	0.211	0.000	0.000	0.000	0.000
108	B	188	ASN	0	0.005	-0.010	25.465	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	189	ILE	0	0.072	0.049	24.317	-0.015	-0.015	0.000	0.000	0.000	0.000
110	B	190	LYS	1	0.700	0.830	24.989	-0.144	-0.144	0.000	0.000	0.000	0.000
111	B	191	ILE	0	0.031	0.021	22.131	-0.020	-0.020	0.000	0.000	0.000	0.000
112	B	192	GLU	-1	-0.845	-0.909	25.998	0.193	0.193	0.000	0.000	0.000	0.000
113	B	193	LYS	1	0.806	0.883	21.976	-0.278	-0.278	0.000	0.000	0.000	0.000
114	B	194	ARG	1	0.867	0.917	27.667	-0.118	-0.118	0.000	0.000	0.000	0.000
115	B	195	ALA	0	0.007	0.013	30.286	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	196	GLY	0	-0.010	-0.009	31.377	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	197	GLY	0	-0.008	0.000	33.149	0.002	0.002	0.000	0.000	0.000	0.000
118	B	198	SER	0	-0.075	-0.077	32.186	0.001	0.001	0.000	0.000	0.000	0.000
119	B	199	ILE	0	0.055	0.029	26.260	0.004	0.004	0.000	0.000	0.000	0.000
120	B	200	ASP	-1	-0.837	-0.874	30.194	0.039	0.039	0.000	0.000	0.000	0.000
121	B	201	ASP	-1	-0.844	-0.909	33.415	0.052	0.052	0.000	0.000	0.000	0.000
122	B	202	SER	0	-0.049	-0.015	30.126	0.008	0.008	0.000	0.000	0.000	0.000
123	B	203	GLU	-1	-0.878	-0.936	32.207	0.073	0.073	0.000	0.000	0.000	0.000
124	B	204	LEU	0	-0.032	-0.025	30.134	0.008	0.008	0.000	0.000	0.000	0.000
125	B	205	ILE	0	-0.036	-0.009	33.042	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	206	ASP	-1	-0.864	-0.932	33.823	0.082	0.082	0.000	0.000	0.000	0.000
127	B	207	GLY	0	-0.024	-0.024	34.323	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	208	LEU	0	-0.034	-0.011	30.744	0.009	0.009	0.000	0.000	0.000	0.000
129	B	209	VAL	0	0.026	0.021	32.716	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	210	ILE	0	-0.009	-0.002	32.432	0.014	0.014	0.000	0.000	0.000	0.000
131	B	211	ASP	-1	-0.795	-0.869	32.217	0.123	0.123	0.000	0.000	0.000	0.000
132	B	212	LYS	1	0.825	0.887	34.182	-0.129	-0.129	0.000	0.000	0.000	0.000
133	B	213	GLU	-1	-0.816	-0.874	37.328	0.079	0.079	0.000	0.000	0.000	0.000
134	B	214	ARG	1	0.735	0.812	41.129	-0.063	-0.063	0.000	0.000	0.000	0.000
135	B	215	SER	0	-0.101	-0.069	43.308	0.000	0.000	0.000	0.000	0.000	0.000
136	B	216	HIS	0	0.020	0.000	44.592	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	217	PRO	0	0.024	-0.005	48.382	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	218	ASN	0	-0.077	-0.038	49.743	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	219	MET	0	-0.052	0.020	47.643	0.000	0.000	0.000	0.000	0.000	0.000
140	B	220	PRO	0	0.015	0.023	49.299	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	221	GLU	-1	-0.819	-0.896	48.136	0.062	0.062	0.000	0.000	0.000	0.000
142	B	222	LYS	1	0.816	0.892	46.700	-0.054	-0.054	0.000	0.000	0.000	0.000
143	B	223	VAL	0	-0.004	-0.010	46.868	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	224	GLU	-1	-0.807	-0.898	46.678	0.058	0.058	0.000	0.000	0.000	0.000
145	B	225	ASN	0	-0.085	-0.047	47.524	0.000	0.000	0.000	0.000	0.000	0.000
146	B	226	ALA	0	0.012	0.026	44.119	0.000	0.000	0.000	0.000	0.000	0.000
147	B	227	LYS	1	0.910	0.959	44.928	-0.062	-0.062	0.000	0.000	0.000	0.000
148	B	228	ILE	0	0.004	-0.016	39.666	0.000	0.000	0.000	0.000	0.000	0.000
149	B	229	LEU	0	0.063	0.036	41.823	0.002	0.002	0.000	0.000	0.000	0.000
150	B	230	LEU	0	-0.015	-0.002	35.449	0.004	0.004	0.000	0.000	0.000	0.000
151	B	231	LEU	0	0.022	0.019	38.778	0.000	0.000	0.000	0.000	0.000	0.000
152	B	232	SER	0	-0.026	-0.048	34.854	0.006	0.006	0.000	0.000	0.000	0.000
153	B	233	CYS	0	-0.020	0.011	36.785	0.004	0.004	0.000	0.000	0.000	0.000
154	B	234	PRO	0	-0.040	-0.033	39.982	0.001	0.001	0.000	0.000	0.000	0.000
155	B	235	VAL	0	0.045	0.024	41.628	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	236	GLU	-1	-0.709	-0.843	41.635	0.101	0.101	0.000	0.000	0.000	0.000
157	B	237	PHE	0	-0.056	-0.023	45.553	0.002	0.002	0.000	0.000	0.000	0.000
158	B	263	LYS	1	0.825	0.869	58.941	-0.051	-0.051	0.000	0.000	0.000	0.000
159	B	264	MET	0	0.037	0.007	54.281	0.000	0.000	0.000	0.000	0.000	0.000
160	B	265	MET	0	0.008	0.023	49.352	0.001	0.001	0.000	0.000	0.000	0.000
161	B	266	ARG	1	0.929	0.968	52.997	-0.050	-0.050	0.000	0.000	0.000	0.000
162	B	267	GLU	-1	-0.778	-0.864	54.720	0.054	0.054	0.000	0.000	0.000	0.000
163	B	268	MET	0	-0.036	0.006	47.815	0.002	0.002	0.000	0.000	0.000	0.000
164	B	269	ALA	0	0.006	-0.006	50.210	0.002	0.002	0.000	0.000	0.000	0.000
165	B	270	GLU	-1	-0.923	-0.972	51.288	0.057	0.057	0.000	0.000	0.000	0.000
166	B	271	LYS	1	0.774	0.874	49.814	-0.070	-0.070	0.000	0.000	0.000	0.000
167	B	272	VAL	0	0.003	0.007	46.310	0.002	0.002	0.000	0.000	0.000	0.000
168	B	273	ILE	0	-0.019	0.007	48.668	0.001	0.001	0.000	0.000	0.000	0.000
169	B	274	ALA	0	-0.021	-0.018	51.615	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	275	SER	0	-0.027	-0.017	47.243	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	276	GLY	0	-0.002	0.002	49.178	0.000	0.000	0.000	0.000	0.000	0.000
172	B	277	ALA	0	-0.042	-0.015	45.616	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	278	ASN	0	0.009	0.011	47.129	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	279	VAL	0	0.001	0.000	42.136	0.000	0.000	0.000	0.000	0.000	0.000
175	B	280	VAL	0	0.005	0.002	42.722	0.002	0.002	0.000	0.000	0.000	0.000
176	B	281	PHE	0	0.053	0.022	37.405	0.002	0.002	0.000	0.000	0.000	0.000
177	B	282	CYS	0	0.002	0.034	38.914	0.004	0.004	0.000	0.000	0.000	0.000
178	B	283	GLN	0	0.026	0.007	32.919	0.008	0.008	0.000	0.000	0.000	0.000
179	B	284	LYS	1	0.803	0.886	35.210	-0.133	-0.133	0.000	0.000	0.000	0.000
180	B	285	GLY	0	0.027	0.005	37.958	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	286	ILE	0	0.029	0.014	41.326	0.000	0.000	0.000	0.000	0.000	0.000
182	B	287	ASP	-1	-0.756	-0.902	44.614	0.072	0.072	0.000	0.000	0.000	0.000
183	B	288	ASP	-1	-0.784	-0.882	47.599	0.078	0.078	0.000	0.000	0.000	0.000
184	B	289	MET	0	-0.032	-0.007	49.770	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	290	ALA	0	-0.019	-0.024	48.743	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	291	GLN	0	0.002	0.004	46.926	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	292	TYR	0	-0.013	0.007	49.710	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	293	TYR	0	0.004	-0.009	53.431	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	294	ILE	0	0.042	0.016	47.533	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	295	GLU	-1	-0.795	-0.878	51.307	0.055	0.055	0.000	0.000	0.000	0.000
191	B	296	LYS	1	0.809	0.896	52.317	-0.054	-0.054	0.000	0.000	0.000	0.000
192	B	297	ALA	0	-0.036	-0.005	52.959	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	298	GLY	0	-0.022	-0.007	53.176	0.000	0.000	0.000	0.000	0.000	0.000
194	B	299	ILE	0	-0.047	-0.016	47.115	0.001	0.001	0.000	0.000	0.000	0.000
195	B	300	TYR	0	-0.018	-0.022	41.687	0.000	0.000	0.000	0.000	0.000	0.000
196	B	301	ALA	0	0.013	-0.009	43.938	0.004	0.004	0.000	0.000	0.000	0.000
197	B	302	VAL	0	0.042	0.022	38.919	0.000	0.000	0.000	0.000	0.000	0.000
198	B	303	ARG	1	0.795	0.876	39.945	-0.085	-0.085	0.000	0.000	0.000	0.000
199	B	304	ARG	1	0.773	0.863	35.970	-0.112	-0.112	0.000	0.000	0.000	0.000
200	B	305	VAL	0	0.030	0.029	33.432	0.005	0.005	0.000	0.000	0.000	0.000
201	B	306	LYS	1	0.865	0.919	28.167	-0.181	-0.181	0.000	0.000	0.000	0.000
202	B	307	LYS	1	0.947	0.957	28.534	-0.194	-0.194	0.000	0.000	0.000	0.000
203	B	308	SER	0	-0.002	0.000	25.406	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	309	ASP	-1	-0.738	-0.866	27.336	0.177	0.177	0.000	0.000	0.000	0.000
205	B	310	LEU	0	-0.024	-0.009	30.223	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	311	LYS	1	0.956	0.973	24.894	-0.262	-0.262	0.000	0.000	0.000	0.000
207	B	312	ARG	1	0.901	0.971	23.953	-0.231	-0.231	0.000	0.000	0.000	0.000
208	B	313	LEU	0	0.035	0.013	30.247	-0.008	-0.008	0.000	0.000	0.000	0.000
209	B	314	SER	0	-0.069	-0.027	32.504	-0.006	-0.006	0.000	0.000	0.000	0.000
210	B	315	LYS	1	0.813	0.877	26.286	-0.199	-0.199	0.000	0.000	0.000	0.000
211	B	316	VAL	0	0.017	0.013	31.967	-0.006	-0.006	0.000	0.000	0.000	0.000
212	B	317	THR	0	-0.054	-0.046	34.249	-0.009	-0.009	0.000	0.000	0.000	0.000
213	B	318	GLY	0	0.022	0.018	36.272	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	319	ALA	0	-0.001	0.018	37.605	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	320	THR	0	-0.023	-0.021	36.572	0.011	0.011	0.000	0.000	0.000	0.000
216	B	321	ILE	0	-0.071	-0.028	32.325	0.000	0.000	0.000	0.000	0.000	0.000
217	B	322	ILE	0	0.059	0.038	36.519	0.002	0.002	0.000	0.000	0.000	0.000
218	B	323	GLN	0	-0.020	-0.021	36.082	0.009	0.009	0.000	0.000	0.000	0.000
219	B	324	ASP	-1	-0.833	-0.912	39.372	0.087	0.087	0.000	0.000	0.000	0.000
220	B	325	LEU	0	0.018	-0.001	43.221	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	326	ASP	-1	-0.835	-0.898	46.053	0.068	0.068	0.000	0.000	0.000	0.000
222	B	327	GLN	0	-0.134	-0.072	44.440	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	328	ILE	0	-0.021	0.001	44.242	0.005	0.005	0.000	0.000	0.000	0.000
224	B	329	THR	0	-0.030	-0.022	44.722	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	330	THR	0	-0.013	-0.017	45.952	0.002	0.002	0.000	0.000	0.000	0.000
226	B	331	GLU	-1	-0.898	-0.968	44.150	0.070	0.070	0.000	0.000	0.000	0.000
227	B	332	ASP	-1	-0.810	-0.861	41.465	0.095	0.095	0.000	0.000	0.000	0.000
228	B	333	VAL	0	-0.071	-0.026	41.264	0.006	0.006	0.000	0.000	0.000	0.000
229	B	334	GLY	0	0.055	0.036	40.284	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	335	THR	0	-0.080	-0.074	41.011	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	336	ALA	0	0.020	-0.002	40.430	0.005	0.005	0.000	0.000	0.000	0.000
232	B	337	GLY	0	-0.012	0.008	42.230	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	338	LEU	0	-0.066	-0.029	43.232	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	339	VAL	0	-0.007	0.008	41.186	0.005	0.005	0.000	0.000	0.000	0.000
235	B	340	GLU	-1	-0.796	-0.911	42.256	0.059	0.059	0.000	0.000	0.000	0.000
236	B	341	GLU	-1	-0.743	-0.827	41.960	0.080	0.080	0.000	0.000	0.000	0.000
237	B	342	LYS	1	0.869	0.936	40.967	-0.073	-0.073	0.000	0.000	0.000	0.000
238	B	343	GLU	-1	-0.842	-0.897	41.209	0.065	0.065	0.000	0.000	0.000	0.000
239	B	344	VAL	0	0.019	0.006	37.041	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	345	ARG	1	0.808	0.867	38.691	-0.054	-0.054	0.000	0.000	0.000	0.000
241	B	346	GLY	0	0.039	0.034	37.416	0.002	0.002	0.000	0.000	0.000	0.000
242	B	347	GLY	0	-0.039	-0.023	38.437	0.003	0.003	0.000	0.000	0.000	0.000
243	B	348	LYS	1	0.801	0.886	39.716	-0.078	-0.078	0.000	0.000	0.000	0.000
244	B	349	MET	0	-0.039	0.000	34.891	0.010	0.010	0.000	0.000	0.000	0.000
245	B	350	THR	0	-0.001	0.004	37.769	-0.008	-0.008	0.000	0.000	0.000	0.000
246	B	351	TYR	0	-0.024	-0.022	37.278	0.008	0.008	0.000	0.000	0.000	0.000
247	B	352	VAL	0	-0.011	-0.012	36.952	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	353	THR	0	0.030	0.000	37.477	0.002	0.002	0.000	0.000	0.000	0.000
249	B	354	GLY	0	0.055	0.026	39.646	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	355	CYS	0	-0.044	-0.018	36.860	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	356	GLN	0	0.019	0.033	38.894	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	357	ASN	0	-0.013	-0.012	35.711	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	358	SER	0	-0.033	-0.016	33.984	0.005	0.005	0.000	0.000	0.000	0.000
254	B	359	LYS	1	0.848	0.921	31.246	-0.079	-0.079	0.000	0.000	0.000	0.000
255	B	360	ALA	0	-0.030	-0.004	30.212	0.001	0.001	0.000	0.000	0.000	0.000
256	B	361	VAL	0	-0.016	0.004	29.422	-0.010	-0.010	0.000	0.000	0.000	0.000
257	B	362	THR	0	-0.044	-0.036	29.440	0.019	0.019	0.000	0.000	0.000	0.000
258	B	363	VAL	0	0.027	0.015	26.660	-0.013	-0.013	0.000	0.000	0.000	0.000
259	B	364	LEU	0	-0.053	-0.027	28.868	0.014	0.014	0.000	0.000	0.000	0.000
260	B	365	LEU	0	0.019	0.009	24.422	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	366	HIS	0	-0.006	-0.013	28.723	0.008	0.008	0.000	0.000	0.000	0.000
262	B	367	GLY	0	0.020	-0.007	28.802	0.001	0.001	0.000	0.000	0.000	0.000
263	B	368	GLY	0	0.007	0.016	29.888	0.002	0.002	0.000	0.000	0.000	0.000
264	B	369	THR	0	-0.046	-0.037	28.666	0.000	0.000	0.000	0.000	0.000	0.000
265	B	370	GLU	-1	-0.834	-0.922	27.161	0.141	0.141	0.000	0.000	0.000	0.000
266	B	371	HIS	0	0.014	0.005	20.917	0.008	0.008	0.000	0.000	0.000	0.000
267	B	372	VAL	0	-0.046	-0.001	23.548	0.010	0.010	0.000	0.000	0.000	0.000
268	B	373	VAL	0	0.029	0.008	24.211	0.008	0.008	0.000	0.000	0.000	0.000
269	B	374	ASP	-1	-0.846	-0.911	21.349	0.271	0.271	0.000	0.000	0.000	0.000
270	B	375	SER	0	-0.053	-0.028	19.654	0.031	0.031	0.000	0.000	0.000	0.000
271	B	376	LEU	0	-0.020	-0.013	19.649	0.009	0.009	0.000	0.000	0.000	0.000
272	B	377	ASP	-1	-0.795	-0.891	21.374	0.273	0.273	0.000	0.000	0.000	0.000
273	B	378	HIS	0	-0.102	-0.037	15.324	0.060	0.060	0.000	0.000	0.000	0.000
274	B	379	ALA	0	0.063	0.030	16.879	0.021	0.021	0.000	0.000	0.000	0.000
275	B	380	LEU	0	0.004	0.002	17.906	-0.017	-0.017	0.000	0.000	0.000	0.000
276	B	381	ASN	0	-0.068	-0.047	17.260	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	382	ASP	-1	-0.892	-0.927	13.199	0.524	0.524	0.000	0.000	0.000	0.000
278	B	383	ALA	0	0.012	-0.003	15.749	-0.035	-0.035	0.000	0.000	0.000	0.000
279	B	384	LEU	0	-0.027	-0.022	18.614	-0.028	-0.028	0.000	0.000	0.000	0.000
280	B	385	HIS	0	-0.041	-0.036	16.210	-0.011	-0.011	0.000	0.000	0.000	0.000
281	B	386	VAL	0	-0.002	0.014	15.156	-0.021	-0.021	0.000	0.000	0.000	0.000
282	B	387	VAL	0	0.015	-0.001	17.641	-0.029	-0.029	0.000	0.000	0.000	0.000
283	B	388	GLY	0	0.018	0.002	20.964	-0.014	-0.014	0.000	0.000	0.000	0.000
284	B	389	VAL	0	-0.024	-0.019	16.131	-0.012	-0.012	0.000	0.000	0.000	0.000
285	B	390	VAL	0	0.002	-0.002	19.213	-0.024	-0.024	0.000	0.000	0.000	0.000
286	B	391	ILE	0	-0.026	-0.014	21.215	-0.012	-0.012	0.000	0.000	0.000	0.000
287	B	392	GLU	-1	-0.832	-0.892	20.999	0.120	0.120	0.000	0.000	0.000	0.000
288	B	393	ASP	-1	-0.787	-0.866	18.601	-0.024	-0.024	0.000	0.000	0.000	0.000
289	B	394	GLY	0	-0.008	0.007	22.291	-0.014	-0.014	0.000	0.000	0.000	0.000
290	B	395	LYS	1	0.836	0.912	22.796	0.047	0.047	0.000	0.000	0.000	0.000
291	B	396	VAL	0	-0.013	0.005	19.615	0.005	0.005	0.000	0.000	0.000	0.000
292	B	397	VAL	0	-0.014	-0.008	16.533	0.004	0.004	0.000	0.000	0.000	0.000
293	B	398	VAL	0	0.014	0.009	17.928	0.014	0.014	0.000	0.000	0.000	0.000
294	B	399	GLY	0	0.083	0.049	15.039	-0.020	-0.020	0.000	0.000	0.000	0.000
295	B	400	GLY	0	0.038	0.006	14.789	0.042	0.042	0.000	0.000	0.000	0.000
296	B	401	GLY	0	-0.001	0.002	14.965	0.024	0.024	0.000	0.000	0.000	0.000
297	B	402	SER	0	-0.003	-0.013	16.098	0.049	0.049	0.000	0.000	0.000	0.000
298	B	403	SER	0	-0.015	-0.030	16.135	0.036	0.036	0.000	0.000	0.000	0.000
299	B	404	GLU	-1	-0.779	-0.874	13.346	-0.537	-0.537	0.000	0.000	0.000	0.000
300	B	405	VAL	0	0.044	0.022	17.533	0.027	0.027	0.000	0.000	0.000	0.000
301	B	406	GLU	-1	-0.792	-0.862	20.748	-0.149	-0.149	0.000	0.000	0.000	0.000
302	B	407	LEU	0	-0.034	-0.025	17.904	0.025	0.025	0.000	0.000	0.000	0.000
303	B	408	SER	0	-0.026	-0.013	20.519	0.027	0.027	0.000	0.000	0.000	0.000
304	B	409	LEU	0	0.026	0.028	22.132	0.022	0.022	0.000	0.000	0.000	0.000
305	B	410	ARG	1	0.821	0.884	25.077	0.163	0.163	0.000	0.000	0.000	0.000
306	B	411	LEU	0	-0.007	0.004	21.906	0.018	0.018	0.000	0.000	0.000	0.000
307	B	412	SER	0	-0.014	-0.024	25.362	0.011	0.011	0.000	0.000	0.000	0.000
308	B	413	GLU	-1	-0.913	-0.952	27.443	-0.118	-0.118	0.000	0.000	0.000	0.000
309	B	414	TYR	0	-0.034	-0.039	27.642	0.012	0.012	0.000	0.000	0.000	0.000
310	B	415	ALA	0	0.039	0.025	27.630	0.011	0.011	0.000	0.000	0.000	0.000
311	B	416	SER	0	-0.045	-0.022	29.653	0.008	0.008	0.000	0.000	0.000	0.000
312	B	417	THR	0	-0.129	-0.068	32.563	0.009	0.009	0.000	0.000	0.000	0.000
313	B	418	LEU	0	-0.013	0.023	29.309	0.008	0.008	0.000	0.000	0.000	0.000
314	B	419	LYS	1	0.938	0.949	33.536	0.066	0.066	0.000	0.000	0.000	0.000
315	B	420	GLY	0	-0.002	0.004	34.452	0.001	0.001	0.000	0.000	0.000	0.000
316	B	421	ARG	1	0.949	0.948	32.078	0.062	0.062	0.000	0.000	0.000	0.000
317	B	422	GLU	-1	-0.807	-0.883	28.948	-0.089	-0.089	0.000	0.000	0.000	0.000
318	B	423	GLN	0	-0.040	-0.014	28.746	-0.005	-0.005	0.000	0.000	0.000	0.000
319	B	424	LEU	0	-0.008	-0.008	28.941	-0.008	-0.008	0.000	0.000	0.000	0.000
320	B	425	ALA	0	0.026	0.023	25.367	-0.012	-0.012	0.000	0.000	0.000	0.000
321	B	426	VAL	0	0.038	0.007	24.154	-0.015	-0.015	0.000	0.000	0.000	0.000
322	B	427	SER	0	-0.040	-0.009	24.439	-0.011	-0.011	0.000	0.000	0.000	0.000
323	B	428	LYS	1	0.735	0.843	22.595	0.176	0.176	0.000	0.000	0.000	0.000
324	B	429	PHE	0	0.043	0.007	17.455	-0.025	-0.025	0.000	0.000	0.000	0.000
325	B	430	ALA	0	-0.017	-0.006	19.744	-0.029	-0.029	0.000	0.000	0.000	0.000
326	B	431	GLU	-1	-0.799	-0.892	21.212	-0.217	-0.217	0.000	0.000	0.000	0.000
327	B	432	ALA	0	0.011	0.000	16.847	-0.026	-0.026	0.000	0.000	0.000	0.000
328	B	433	LEU	0	-0.004	-0.009	15.691	-0.056	-0.056	0.000	0.000	0.000	0.000
329	B	434	GLU	-1	-0.777	-0.877	15.754	-0.336	-0.336	0.000	0.000	0.000	0.000
330	B	435	VAL	0	0.020	0.016	12.697	-0.026	-0.026	0.000	0.000	0.000	0.000
331	B	436	ILE	0	-0.023	-0.001	10.161	-0.069	-0.069	0.000	0.000	0.000	0.000
332	B	437	PRO	0	-0.025	-0.014	12.729	-0.046	-0.046	0.000	0.000	0.000	0.000
333	B	438	VAL	0	0.007	0.015	15.851	0.005	0.005	0.000	0.000	0.000	0.000
334	B	439	ALA	0	0.044	0.032	11.159	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	440	LEU	0	-0.041	-0.016	11.008	-0.058	-0.058	0.000	0.000	0.000	0.000
336	B	441	ALA	0	0.014	0.007	13.666	0.027	0.027	0.000	0.000	0.000	0.000
337	B	442	GLU	-1	-0.902	-0.962	14.717	-0.538	-0.538	0.000	0.000	0.000	0.000
338	B	443	ASN	0	-0.124	-0.078	10.456	-0.062	-0.062	0.000	0.000	0.000	0.000
339	B	444	ALA	0	-0.022	0.002	13.408	0.016	0.016	0.000	0.000	0.000	0.000
340	B	445	GLY	0	-0.057	-0.018	16.041	0.060	0.060	0.000	0.000	0.000	0.000
341	B	446	LEU	0	-0.057	-0.024	18.601	0.054	0.054	0.000	0.000	0.000	0.000
342	B	447	ASP	-1	-0.841	-0.925	20.374	-0.282	-0.282	0.000	0.000	0.000	0.000
343	B	448	PRO	0	0.028	-0.007	19.179	0.001	0.001	0.000	0.000	0.000	0.000
344	B	449	ILE	0	-0.046	-0.016	21.242	0.006	0.006	0.000	0.000	0.000	0.000
345	B	450	ASP	-1	-0.902	-0.947	24.756	-0.207	-0.207	0.000	0.000	0.000	0.000
346	B	451	ILE	0	-0.016	-0.003	19.855	0.008	0.008	0.000	0.000	0.000	0.000
347	B	452	MET	0	-0.003	0.003	19.959	-0.009	-0.009	0.000	0.000	0.000	0.000
348	B	453	VAL	0	-0.036	-0.013	22.952	0.017	0.017	0.000	0.000	0.000	0.000
349	B	454	GLU	-1	-0.824	-0.908	25.926	-0.172	-0.172	0.000	0.000	0.000	0.000
350	B	455	LEU	0	-0.030	-0.004	19.753	0.010	0.010	0.000	0.000	0.000	0.000
351	B	456	ARG	1	0.817	0.879	23.728	0.250	0.250	0.000	0.000	0.000	0.000
352	B	457	SER	0	-0.016	0.009	26.051	0.020	0.020	0.000	0.000	0.000	0.000
353	B	458	GLN	0	0.007	-0.023	26.515	0.016	0.016	0.000	0.000	0.000	0.000
354	B	459	HIS	1	0.759	0.866	22.353	0.250	0.250	0.000	0.000	0.000	0.000
355	B	460	GLU	-1	-0.896	-0.963	27.048	-0.151	-0.151	0.000	0.000	0.000	0.000
356	B	461	LYS	1	0.713	0.862	30.247	0.161	0.161	0.000	0.000	0.000	0.000
357	B	462	GLY	0	0.005	0.016	30.345	0.008	0.008	0.000	0.000	0.000	0.000
358	B	463	ASN	0	-0.042	-0.017	27.187	0.012	0.012	0.000	0.000	0.000	0.000
359	B	464	LYS	1	0.897	0.936	24.760	0.109	0.109	0.000	0.000	0.000	0.000
360	B	465	ASN	0	-0.011	-0.023	22.681	-0.023	-0.023	0.000	0.000	0.000	0.000
361	B	466	ALA	0	-0.005	0.016	22.451	-0.015	-0.015	0.000	0.000	0.000	0.000
362	B	467	GLY	0	0.042	-0.001	19.601	-0.015	-0.015	0.000	0.000	0.000	0.000
363	B	468	LEU	0	-0.007	0.003	16.694	0.030	0.030	0.000	0.000	0.000	0.000
364	B	469	ASN	0	0.005	0.000	17.929	-0.071	-0.071	0.000	0.000	0.000	0.000
365	B	470	VAL	0	0.019	-0.008	13.779	0.021	0.021	0.000	0.000	0.000	0.000
366	B	471	TYR	0	-0.044	-0.012	14.027	-0.014	-0.014	0.000	0.000	0.000	0.000
367	B	472	THR	0	-0.076	-0.072	19.115	0.018	0.018	0.000	0.000	0.000	0.000
368	B	473	GLY	0	-0.001	0.004	20.975	0.018	0.018	0.000	0.000	0.000	0.000
369	B	474	GLU	-1	-0.914	-0.916	22.068	-0.194	-0.194	0.000	0.000	0.000	0.000
370	B	475	VAL	0	-0.003	-0.006	22.468	-0.030	-0.030	0.000	0.000	0.000	0.000
371	B	476	VAL	0	-0.001	-0.001	23.141	0.028	0.028	0.000	0.000	0.000	0.000
372	B	477	ASP	-1	-0.779	-0.885	23.322	-0.187	-0.187	0.000	0.000	0.000	0.000
373	B	478	MET	0	-0.007	0.008	18.928	-0.013	-0.013	0.000	0.000	0.000	0.000
374	B	479	TRP	0	0.027	0.025	20.939	-0.005	-0.005	0.000	0.000	0.000	0.000
375	B	480	GLU	-1	-0.899	-0.971	23.126	-0.100	-0.100	0.000	0.000	0.000	0.000
376	B	481	ASN	0	-0.087	-0.055	21.546	0.005	0.005	0.000	0.000	0.000	0.000
377	B	482	ASP	-1	-0.862	-0.905	19.973	-0.146	-0.146	0.000	0.000	0.000	0.000
378	B	483	VAL	0	-0.006	0.002	15.433	-0.017	-0.017	0.000	0.000	0.000	0.000
379	B	484	ILE	0	-0.007	-0.004	17.536	-0.013	-0.013	0.000	0.000	0.000	0.000
380	B	485	GLU	-1	-0.830	-0.912	12.078	-0.655	-0.655	0.000	0.000	0.000	0.000
381	B	486	PRO	0	0.023	0.004	13.708	0.025	0.025	0.000	0.000	0.000	0.000
382	B	487	LEU	0	0.017	0.018	15.357	-0.052	-0.052	0.000	0.000	0.000	0.000
383	B	488	ARG	1	0.778	0.866	14.972	-0.106	-0.106	0.000	0.000	0.000	0.000
384	B	489	ILE	0	0.015	0.011	9.940	-0.005	-0.005	0.000	0.000	0.000	0.000
385	B	490	LYS	1	0.816	0.896	11.865	0.546	0.546	0.000	0.000	0.000	0.000
386	B	491	THR	0	-0.007	-0.027	13.563	-0.003	-0.003	0.000	0.000	0.000	0.000
387	B	492	GLN	0	-0.025	-0.014	12.457	0.003	0.003	0.000	0.000	0.000	0.000
388	B	493	ALA	0	0.000	0.008	9.552	0.014	0.014	0.000	0.000	0.000	0.000
389	B	494	ILE	0	0.031	0.011	10.955	-0.007	-0.007	0.000	0.000	0.000	0.000
390	B	495	ASN	0	-0.025	-0.027	14.014	0.026	0.026	0.000	0.000	0.000	0.000
391	B	496	ALA	0	-0.019	-0.003	11.061	0.029	0.029	0.000	0.000	0.000	0.000
392	B	497	ALA	0	0.019	0.016	11.711	0.024	0.024	0.000	0.000	0.000	0.000
393	B	498	MET	0	-0.051	0.019	12.949	0.029	0.029	0.000	0.000	0.000	0.000
394	B	499	GLU	-1	-0.738	-0.862	15.870	-0.025	-0.025	0.000	0.000	0.000	0.000
395	B	500	ALA	0	-0.038	-0.010	12.822	0.026	0.026	0.000	0.000	0.000	0.000
396	B	501	THR	0	0.018	-0.008	14.870	0.006	0.006	0.000	0.000	0.000	0.000
397	B	502	VAL	0	-0.017	-0.011	16.994	0.017	0.017	0.000	0.000	0.000	0.000
398	B	503	MET	0	-0.056	-0.030	15.863	0.020	0.020	0.000	0.000	0.000	0.000
399	B	504	ILE	0	-0.016	-0.007	15.149	0.014	0.014	0.000	0.000	0.000	0.000
400	B	505	LEU	0	-0.009	0.002	19.574	0.006	0.006	0.000	0.000	0.000	0.000
401	B	506	ARG	1	0.797	0.905	22.462	0.041	0.041	0.000	0.000	0.000	0.000
402	B	507	ILE	0	-0.057	-0.005	20.665	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:81:VAL)