FMO DATABASE

FMODB ID: 98362

Calculation Name: 3KAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M426

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	462
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8962196.074762
FMO2-HF: Nuclear repulsion	8779826.409169
FMO2-HF: Total energy	-182369.665593
FMO2-MP2: Total energy	-182903.833547

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:29:PHE)

Summations of interaction energy for fragment #1(A:29:PHE)

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.
-4.654	0.868	7.378	-4.348	-8.549	-0.012

Interaction energy analysis for fragmet #1(A:29:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.009

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	31	TYR	0	-0.032	-0.062	2.196	-4.043	-1.298	5.800	-3.342	-5.203	-0.010
4	A	32	HIS	0	-0.051	-0.025	4.157	1.010	1.218	0.000	-0.039	-0.169	0.000
5	A	33	ARG	1	0.845	0.925	6.193	1.688	1.688	0.000	0.000	0.000	0.000
6	A	34	ILE	0	-0.043	0.002	4.199	0.257	0.380	-0.001	-0.010	-0.111	0.000
7	A	35	ASP	-1	-0.762	-0.871	7.923	-0.251	-0.251	0.000	0.000	0.000	0.000
8	A	36	GLN	0	0.070	0.026	11.679	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	37	LYS	1	0.838	0.896	13.552	0.233	0.233	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.009	0.003	10.237	0.033	0.033	0.000	0.000	0.000	0.000
11	A	39	LEU	0	0.025	0.006	7.668	0.035	0.035	0.000	0.000	0.000	0.000
12	A	40	GLN	0	0.028	0.030	11.519	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	41	ASN	0	-0.017	-0.008	14.718	0.021	0.021	0.000	0.000	0.000	0.000
14	A	42	ILE	0	0.021	0.014	8.872	0.016	0.016	0.000	0.000	0.000	0.000
15	A	43	VAL	0	0.015	-0.002	12.552	0.021	0.021	0.000	0.000	0.000	0.000
16	A	44	TYR	0	-0.041	-0.014	14.506	0.034	0.034	0.000	0.000	0.000	0.000
17	A	45	ASP	-1	-0.779	-0.885	15.469	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.004	-0.009	14.208	0.025	0.025	0.000	0.000	0.000	0.000
19	A	47	LEU	0	-0.037	0.012	16.327	0.026	0.026	0.000	0.000	0.000	0.000
20	A	48	VAL	0	0.043	0.023	19.449	0.021	0.021	0.000	0.000	0.000	0.000
21	A	49	TRP	0	0.018	0.007	18.316	0.007	0.007	0.000	0.000	0.000	0.000
22	A	50	SER	0	-0.013	-0.042	18.651	0.012	0.012	0.000	0.000	0.000	0.000
23	A	51	THR	0	-0.039	-0.017	21.001	0.010	0.010	0.000	0.000	0.000	0.000
24	A	52	LEU	0	-0.051	-0.021	23.464	0.010	0.010	0.000	0.000	0.000	0.000
25	A	53	ASN	0	-0.059	-0.028	22.128	0.021	0.021	0.000	0.000	0.000	0.000
26	A	54	CYS	0	-0.040	-0.015	24.684	0.003	0.003	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.006	0.010	18.199	0.003	0.003	0.000	0.000	0.000	0.000
28	A	56	LEU	0	-0.020	-0.014	22.618	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	57	VAL	0	0.005	0.001	24.837	0.009	0.009	0.000	0.000	0.000	0.000
30	A	58	GLY	0	-0.029	-0.028	27.376	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	59	ASP	-1	-0.739	-0.880	27.812	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	60	LYS	1	0.781	0.872	25.779	0.179	0.179	0.000	0.000	0.000	0.000
33	A	61	SER	0	0.011	0.005	30.359	0.004	0.004	0.000	0.000	0.000	0.000
34	A	62	VAL	0	-0.042	-0.010	32.067	0.007	0.007	0.000	0.000	0.000	0.000
35	A	63	GLN	0	0.095	0.039	34.277	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.955	0.962	37.645	0.063	0.063	0.000	0.000	0.000	0.000
37	A	65	SER	0	0.006	0.013	32.676	0.005	0.005	0.000	0.000	0.000	0.000
38	A	66	GLY	0	0.030	0.012	33.901	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	67	ARG	1	0.833	0.882	35.203	0.070	0.070	0.000	0.000	0.000	0.000
40	A	68	VAL	0	-0.069	-0.030	37.986	0.005	0.005	0.000	0.000	0.000	0.000
41	A	69	PRO	0	0.070	0.026	35.567	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	70	GLY	0	-0.018	-0.002	34.418	0.002	0.002	0.000	0.000	0.000	0.000
43	A	71	VAL	0	-0.046	-0.026	35.177	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	72	GLY	0	0.004	0.001	32.796	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	73	LEU	0	0.004	0.008	28.757	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	74	VAL	0	0.005	0.018	23.838	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	75	HIS	0	0.023	0.010	18.700	0.009	0.009	0.000	0.000	0.000	0.000
48	A	76	LEU	0	0.009	-0.002	20.292	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	77	PRO	0	-0.020	-0.010	18.970	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	78	LEU	0	0.004	0.004	14.049	0.016	0.016	0.000	0.000	0.000	0.000
51	A	79	SER	0	0.000	0.009	9.726	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	80	LEU	0	0.033	0.018	9.009	0.094	0.094	0.000	0.000	0.000	0.000
53	A	81	LEU	0	-0.042	-0.031	5.239	0.200	0.200	0.000	0.000	0.000	0.000
54	A	82	PRO	0	-0.030	0.019	7.436	-0.204	-0.204	0.000	0.000	0.000	0.000
55	A	83	GLY	0	0.074	0.054	5.107	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	84	PRO	0	0.003	-0.013	4.004	0.137	0.367	0.000	-0.022	-0.207	0.000
57	A	85	PHE	0	0.061	0.016	6.655	-0.246	-0.246	0.000	0.000	0.000	0.000
58	A	86	PRO	0	0.048	0.020	10.207	0.147	0.147	0.000	0.000	0.000	0.000
59	A	87	GLU	-1	-0.734	-0.838	12.039	0.352	0.352	0.000	0.000	0.000	0.000
60	A	88	SER	0	-0.026	-0.028	14.461	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	89	HIS	0	0.012	-0.002	15.134	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	90	TRP	0	0.037	0.012	14.909	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	91	LYS	1	0.857	0.904	17.058	-0.312	-0.312	0.000	0.000	0.000	0.000
64	A	92	GLN	0	0.024	0.019	19.385	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	93	GLY	0	0.031	0.016	20.210	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	94	CYS	0	-0.124	-0.075	21.238	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	95	GLU	-1	-0.838	-0.924	22.905	0.109	0.109	0.000	0.000	0.000	0.000
68	A	96	LEU	0	0.017	0.001	24.745	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	97	ALA	0	-0.017	0.020	25.368	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	98	PRO	0	0.024	0.016	27.206	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	99	ILE	0	-0.029	-0.015	29.143	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	100	PHE	0	0.044	0.000	26.659	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	101	ASN	0	-0.073	-0.039	30.328	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.825	-0.882	32.851	0.020	0.020	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.007	0.007	32.814	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	104	VAL	0	-0.014	-0.014	32.836	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	105	ASP	-1	-0.738	-0.837	35.799	0.006	0.006	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.848	0.893	38.749	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	107	VAL	0	0.010	-0.001	37.379	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	108	SER	0	-0.108	-0.062	39.693	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.006	-0.007	41.391	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	110	ASP	-1	-0.867	-0.921	43.757	0.002	0.002	0.000	0.000	0.000	0.000
83	A	111	GLY	0	0.066	0.013	45.159	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	112	LYS	1	0.955	0.968	47.210	0.000	0.000	0.000	0.000	0.000	0.000
85	A	113	PHE	0	0.036	0.016	39.951	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	114	LEU	0	0.038	0.029	40.594	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.002	-0.001	43.945	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	116	GLU	-1	-0.883	-0.947	46.625	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	117	SER	0	0.058	0.033	41.910	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	LEU	0	0.044	0.021	39.973	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	119	SER	0	-0.057	-0.039	43.833	0.001	0.001	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.770	0.885	45.843	0.013	0.013	0.000	0.000	0.000	0.000
93	A	121	THR	0	0.017	0.004	44.067	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	122	LYS	1	0.805	0.904	38.206	0.036	0.036	0.000	0.000	0.000	0.000
95	A	123	ASN	0	-0.021	-0.017	43.151	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	124	ALA	0	-0.045	-0.026	44.779	0.000	0.000	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.745	-0.833	40.322	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	126	GLU	-1	-0.846	-0.941	43.535	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	127	PHE	0	0.010	0.017	37.892	0.002	0.002	0.000	0.000	0.000	0.000
100	A	128	THR	0	0.000	-0.041	40.385	0.002	0.002	0.000	0.000	0.000	0.000
101	A	129	SER	0	-0.057	-0.026	42.449	0.003	0.003	0.000	0.000	0.000	0.000
102	A	130	ARG	1	0.826	0.875	45.329	0.030	0.030	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.015	0.003	40.058	0.002	0.002	0.000	0.000	0.000	0.000
104	A	132	LEU	0	0.035	0.006	44.465	0.002	0.002	0.000	0.000	0.000	0.000
105	A	133	ASP	-1	-0.850	-0.876	46.435	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	134	ILE	0	0.033	0.011	45.898	0.002	0.002	0.000	0.000	0.000	0.000
107	A	135	HIS	0	-0.063	-0.035	45.475	0.003	0.003	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.018	-0.038	47.525	0.002	0.002	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.839	0.907	50.953	0.019	0.019	0.000	0.000	0.000	0.000
110	A	138	MET	0	-0.022	-0.002	47.995	0.001	0.001	0.000	0.000	0.000	0.000
111	A	139	LEU	0	-0.045	-0.026	48.345	0.002	0.002	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.071	-0.033	51.933	0.001	0.001	0.000	0.000	0.000	0.000
113	A	141	ILE	0	-0.026	-0.012	53.575	0.001	0.001	0.000	0.000	0.000	0.000
114	A	142	ASN	0	-0.051	-0.006	53.274	0.001	0.001	0.000	0.000	0.000	0.000
115	A	143	LYS	1	0.841	0.932	49.881	0.008	0.008	0.000	0.000	0.000	0.000
116	A	144	LYS	1	0.857	0.890	51.453	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.895	-0.938	45.129	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.778	-0.873	47.416	0.008	0.008	0.000	0.000	0.000	0.000
119	A	147	ILE	0	-0.020	-0.004	43.339	0.002	0.002	0.000	0.000	0.000	0.000
120	A	148	ARG	1	0.913	0.972	41.110	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	149	MET	0	-0.010	-0.020	36.636	0.002	0.002	0.000	0.000	0.000	0.000
122	A	150	GLY	0	0.016	0.015	34.933	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	151	ILE	0	-0.021	-0.011	30.057	0.004	0.004	0.000	0.000	0.000	0.000
124	A	152	VAL	0	-0.009	0.004	29.293	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	153	ARG	1	0.759	0.854	22.580	0.063	0.063	0.000	0.000	0.000	0.000
126	A	154	SER	0	0.092	0.063	24.260	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.792	-0.862	21.474	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	156	TYR	0	0.018	-0.001	18.980	0.009	0.009	0.000	0.000	0.000	0.000
129	A	157	MET	0	-0.015	-0.009	16.450	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	158	ILE	0	-0.010	0.004	12.030	0.038	0.038	0.000	0.000	0.000	0.000
131	A	159	ASP	-1	-0.791	-0.878	15.682	-0.048	-0.048	0.000	0.000	0.000	0.000
132	A	160	GLU	-1	-0.846	-0.943	12.039	0.066	0.066	0.000	0.000	0.000	0.000
133	A	161	LYS	1	0.888	0.973	16.210	0.035	0.035	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.074	-0.033	19.671	0.022	0.022	0.000	0.000	0.000	0.000
135	A	163	LYS	1	0.853	0.902	14.136	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	164	SER	0	0.046	0.013	17.433	0.042	0.042	0.000	0.000	0.000	0.000
137	A	165	LEU	0	-0.037	-0.012	17.493	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	166	LEU	0	-0.001	-0.004	19.110	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	167	GLN	0	0.000	-0.020	21.199	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	168	ILE	0	-0.082	-0.054	20.820	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	169	GLU	-1	-0.898	-0.946	24.231	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	170	MET	0	-0.050	0.001	25.878	0.008	0.008	0.000	0.000	0.000	0.000
143	A	171	ASN	0	-0.037	-0.020	25.374	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	172	THR	0	-0.012	-0.039	29.263	0.003	0.003	0.000	0.000	0.000	0.000
145	A	173	ILE	0	0.019	-0.002	32.329	0.004	0.004	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.007	0.017	32.033	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	175	THR	0	-0.032	0.000	26.637	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	176	SER	0	-0.023	-0.018	26.527	0.004	0.004	0.000	0.000	0.000	0.000
149	A	177	PHE	0	-0.027	-0.048	21.931	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	178	ALA	0	0.072	0.068	22.629	0.000	0.000	0.000	0.000	0.000	0.000
151	A	179	LEU	0	0.010	-0.008	23.823	0.007	0.007	0.000	0.000	0.000	0.000
152	A	180	ILE	0	0.034	0.008	20.238	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.006	-0.001	18.876	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	182	CYS	0	-0.066	-0.024	18.551	0.003	0.003	0.000	0.000	0.000	0.000
155	A	183	LEU	0	0.002	-0.004	20.047	0.009	0.009	0.000	0.000	0.000	0.000
156	A	184	MET	0	-0.018	0.014	14.075	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	185	THR	0	-0.006	-0.008	15.298	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	186	GLY	0	-0.018	-0.003	15.772	0.023	0.023	0.000	0.000	0.000	0.000
159	A	187	LEU	0	0.051	0.029	14.205	0.014	0.014	0.000	0.000	0.000	0.000
160	A	188	HIS	1	0.789	0.864	11.243	0.327	0.327	0.000	0.000	0.000	0.000
161	A	189	LYS	1	0.849	0.918	12.027	-0.129	-0.129	0.000	0.000	0.000	0.000
162	A	190	SER	0	0.021	0.018	13.980	0.032	0.032	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.001	0.008	11.201	0.024	0.024	0.000	0.000	0.000	0.000
164	A	192	LEU	0	0.006	-0.008	7.237	0.038	0.038	0.000	0.000	0.000	0.000
165	A	193	SER	0	-0.132	-0.062	10.624	0.055	0.055	0.000	0.000	0.000	0.000
166	A	194	GLN	0	-0.040	-0.009	13.315	0.029	0.029	0.000	0.000	0.000	0.000
167	A	195	TYR	0	-0.034	-0.049	9.948	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	196	GLY	0	0.001	0.003	7.553	0.082	0.082	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.946	0.964	7.013	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	198	PHE	0	-0.014	-0.001	8.070	0.087	0.087	0.000	0.000	0.000	0.000
171	A	199	LEU	0	0.017	0.005	5.142	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	200	GLY	0	0.011	0.033	3.859	0.982	1.391	0.008	-0.098	-0.319	0.000
173	A	201	LEU	0	-0.049	-0.020	2.248	-2.928	-1.361	1.573	-0.823	-2.316	-0.002
174	A	202	ASN	0	0.008	-0.012	4.689	-0.130	-0.111	-0.001	-0.007	-0.012	0.000
175	A	203	SER	0	0.103	0.042	8.162	0.052	0.052	0.000	0.000	0.000	0.000
176	A	204	ASN	0	-0.061	-0.027	10.818	0.019	0.019	0.000	0.000	0.000	0.000
177	A	205	ARG	1	0.836	0.907	7.573	-0.694	-0.694	0.000	0.000	0.000	0.000
178	A	206	VAL	0	0.013	0.020	10.202	0.014	0.014	0.000	0.000	0.000	0.000
179	A	207	PRO	0	-0.007	0.016	12.047	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	208	ALA	0	0.031	0.008	15.350	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	209	ASN	0	0.013	-0.012	18.435	0.005	0.005	0.000	0.000	0.000	0.000
182	A	210	ASN	0	0.038	0.019	20.610	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	211	ALA	0	0.073	0.052	23.116	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	212	VAL	0	-0.011	-0.002	24.923	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	213	ASP	-1	-0.878	-0.953	27.334	0.007	0.007	0.000	0.000	0.000	0.000
186	A	214	GLN	0	-0.003	0.014	27.158	0.003	0.003	0.000	0.000	0.000	0.000
187	A	215	SER	0	-0.003	-0.005	28.397	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	216	ALA	0	0.016	0.011	30.899	0.000	0.000	0.000	0.000	0.000	0.000
189	A	217	GLU	-1	-0.838	-0.890	32.715	0.019	0.019	0.000	0.000	0.000	0.000
190	A	218	ALA	0	0.026	0.003	33.541	0.001	0.001	0.000	0.000	0.000	0.000
191	A	219	LEU	0	-0.027	-0.013	34.965	0.000	0.000	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.011	0.004	37.242	0.000	0.000	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.902	0.929	35.732	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	222	ALA	0	0.030	0.018	39.607	0.001	0.001	0.000	0.000	0.000	0.000
195	A	223	TRP	0	-0.039	-0.041	41.409	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	SER	0	-0.005	-0.005	42.989	0.000	0.000	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.928	-0.955	43.085	0.014	0.014	0.000	0.000	0.000	0.000
198	A	226	TYR	0	-0.058	-0.034	45.594	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	227	ASN	0	-0.026	-0.003	47.595	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	228	ASN	0	0.023	0.011	48.970	0.000	0.000	0.000	0.000	0.000	0.000
201	A	229	PRO	0	0.030	0.006	48.796	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	230	ARG	1	0.934	0.966	49.684	0.003	0.003	0.000	0.000	0.000	0.000
203	A	231	ALA	0	-0.024	0.009	48.401	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	232	ALA	0	-0.026	0.000	45.402	0.001	0.001	0.000	0.000	0.000	0.000
205	A	233	ILE	0	0.014	0.002	39.448	0.000	0.000	0.000	0.000	0.000	0.000
206	A	234	LEU	0	0.016	0.013	42.597	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	235	VAL	0	-0.051	-0.035	36.180	0.000	0.000	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.007	0.011	38.988	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.012	-0.008	36.249	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	238	GLN	0	0.039	0.018	32.429	0.001	0.001	0.000	0.000	0.000	0.000
211	A	239	VAL	0	0.006	-0.005	37.697	0.000	0.000	0.000	0.000	0.000	0.000
212	A	240	GLU	-1	-0.822	-0.855	35.636	-0.074	-0.074	0.000	0.000	0.000	0.000
213	A	241	GLU	-1	-0.862	-0.941	31.648	-0.079	-0.079	0.000	0.000	0.000	0.000
214	A	242	ARG	1	0.815	0.898	30.178	0.096	0.096	0.000	0.000	0.000	0.000
215	A	243	ASN	0	-0.006	0.009	27.019	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	244	MET	0	-0.006	0.018	29.424	0.008	0.008	0.000	0.000	0.000	0.000
217	A	245	TYR	0	0.056	0.008	29.027	0.009	0.009	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.666	-0.799	25.928	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	247	GLN	0	0.006	0.023	29.284	0.005	0.005	0.000	0.000	0.000	0.000
220	A	248	HIS	0	-0.002	-0.027	32.759	0.009	0.009	0.000	0.000	0.000	0.000
221	A	249	TYR	0	0.055	0.029	28.431	0.003	0.003	0.000	0.000	0.000	0.000
222	A	250	ILE	0	0.016	0.003	30.051	0.006	0.006	0.000	0.000	0.000	0.000
223	A	251	SER	0	0.009	0.000	33.078	0.004	0.004	0.000	0.000	0.000	0.000
224	A	252	ALA	0	-0.039	0.000	34.237	0.003	0.003	0.000	0.000	0.000	0.000
225	A	253	LEU	0	0.020	0.015	30.372	0.003	0.003	0.000	0.000	0.000	0.000
226	A	254	LEU	0	-0.011	-0.021	34.950	0.003	0.003	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.831	0.908	37.800	0.021	0.021	0.000	0.000	0.000	0.000
228	A	256	GLU	-1	-0.834	-0.899	37.189	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	257	LYS	1	0.845	0.942	33.268	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	258	HIS	0	-0.061	-0.066	34.765	0.000	0.000	0.000	0.000	0.000	0.000
231	A	259	HIS	0	-0.019	0.018	39.840	0.000	0.000	0.000	0.000	0.000	0.000
232	A	260	ILE	0	-0.019	-0.002	40.630	0.000	0.000	0.000	0.000	0.000	0.000
233	A	261	ARG	1	0.902	0.944	41.862	0.007	0.007	0.000	0.000	0.000	0.000
234	A	262	SER	0	-0.005	-0.012	39.097	0.001	0.001	0.000	0.000	0.000	0.000
235	A	263	ILE	0	0.012	0.020	42.322	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	264	ARG	1	0.892	0.939	36.574	0.047	0.047	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.794	0.879	41.453	0.028	0.028	0.000	0.000	0.000	0.000
238	A	266	THR	0	-0.017	-0.028	41.074	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	LEU	0	0.011	-0.006	41.416	0.003	0.003	0.000	0.000	0.000	0.000
240	A	268	THR	0	0.022	0.007	44.384	0.002	0.002	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.799	-0.867	44.531	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	270	ILE	0	0.016	-0.006	43.836	0.002	0.002	0.000	0.000	0.000	0.000
243	A	271	ASP	-1	-0.825	-0.875	48.133	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	272	GLN	0	-0.095	-0.047	50.026	0.002	0.002	0.000	0.000	0.000	0.000
245	A	273	GLU	-1	-0.815	-0.886	49.163	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	274	GLY	0	-0.016	-0.003	51.294	0.001	0.001	0.000	0.000	0.000	0.000
247	A	275	LYS	1	0.917	0.954	52.114	0.014	0.014	0.000	0.000	0.000	0.000
248	A	276	ILE	0	-0.023	-0.006	53.295	0.000	0.000	0.000	0.000	0.000	0.000
249	A	277	LEU	0	-0.028	-0.021	55.284	0.000	0.000	0.000	0.000	0.000	0.000
250	A	278	PRO	0	0.011	-0.014	57.626	0.000	0.000	0.000	0.000	0.000	0.000
251	A	279	ASP	-1	-0.825	-0.885	56.656	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	280	GLY	0	0.019	0.016	55.346	0.001	0.001	0.000	0.000	0.000	0.000
253	A	281	THR	0	-0.055	-0.046	52.148	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	282	LEU	0	0.013	0.031	47.207	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	283	SER	0	-0.061	-0.036	51.191	0.001	0.001	0.000	0.000	0.000	0.000
256	A	284	VAL	0	0.034	-0.003	47.470	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	285	ASP	-1	-0.841	-0.898	49.778	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	286	GLY	0	-0.003	-0.001	51.734	0.000	0.000	0.000	0.000	0.000	0.000
259	A	287	GLN	0	-0.099	-0.056	48.723	0.002	0.002	0.000	0.000	0.000	0.000
260	A	288	ALA	0	0.014	0.017	50.755	0.000	0.000	0.000	0.000	0.000	0.000
261	A	289	ILE	0	-0.034	-0.019	45.468	0.000	0.000	0.000	0.000	0.000	0.000
262	A	290	SER	0	0.032	0.017	46.052	0.000	0.000	0.000	0.000	0.000	0.000
263	A	291	VAL	0	-0.015	0.000	40.184	0.001	0.001	0.000	0.000	0.000	0.000
264	A	292	VAL	0	0.024	0.018	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	293	TYR	0	0.031	-0.001	31.523	0.000	0.000	0.000	0.000	0.000	0.000
266	A	294	PHE	0	0.021	0.001	37.003	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	295	ARG	1	0.785	0.879	28.882	0.054	0.054	0.000	0.000	0.000	0.000
268	A	296	ALA	0	0.042	0.013	34.535	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	297	GLY	0	-0.013	-0.008	36.553	0.004	0.004	0.000	0.000	0.000	0.000
270	A	298	TYR	0	-0.039	-0.020	31.981	0.002	0.002	0.000	0.000	0.000	0.000
271	A	299	THR	0	0.020	0.001	34.507	0.000	0.000	0.000	0.000	0.000	0.000
272	A	300	PRO	0	0.048	0.015	36.495	0.002	0.002	0.000	0.000	0.000	0.000
273	A	301	LYS	1	0.922	0.956	35.662	0.076	0.076	0.000	0.000	0.000	0.000
274	A	302	ASP	-1	-0.830	-0.906	37.061	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	303	TYR	0	-0.078	-0.053	40.051	0.004	0.004	0.000	0.000	0.000	0.000
276	A	304	PRO	0	-0.015	0.004	42.923	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	SER	0	-0.038	-0.036	45.244	0.002	0.002	0.000	0.000	0.000	0.000
278	A	306	GLU	-1	-0.772	-0.871	48.052	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	307	SER	0	-0.079	-0.042	49.211	0.001	0.001	0.000	0.000	0.000	0.000
280	A	308	GLU	-1	-0.762	-0.888	44.317	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	309	TRP	0	0.011	-0.004	43.278	0.002	0.002	0.000	0.000	0.000	0.000
282	A	310	ARG	1	0.876	0.934	47.886	0.027	0.027	0.000	0.000	0.000	0.000
283	A	311	ALA	0	0.004	0.015	46.884	0.002	0.002	0.000	0.000	0.000	0.000
284	A	312	ARG	1	0.831	0.920	40.377	0.025	0.025	0.000	0.000	0.000	0.000
285	A	313	LEU	0	0.018	-0.004	46.154	0.002	0.002	0.000	0.000	0.000	0.000
286	A	314	LEU	0	-0.035	0.002	49.291	0.002	0.002	0.000	0.000	0.000	0.000
287	A	315	MET	0	0.016	0.012	43.698	0.002	0.002	0.000	0.000	0.000	0.000
288	A	316	GLU	-1	-0.776	-0.893	44.278	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	317	GLN	0	0.051	0.006	47.581	0.003	0.003	0.000	0.000	0.000	0.000
290	A	318	SER	0	-0.027	0.013	49.936	0.002	0.002	0.000	0.000	0.000	0.000
291	A	319	SER	0	-0.009	-0.041	50.028	0.000	0.000	0.000	0.000	0.000	0.000
292	A	320	ALA	0	-0.025	0.016	46.211	0.001	0.001	0.000	0.000	0.000	0.000
293	A	321	ILE	0	0.031	0.016	41.854	0.000	0.000	0.000	0.000	0.000	0.000
294	A	322	LYS	1	0.808	0.917	41.715	0.009	0.009	0.000	0.000	0.000	0.000
295	A	323	CYS	0	-0.061	-0.009	35.925	0.002	0.002	0.000	0.000	0.000	0.000
296	A	324	PRO	0	0.007	-0.006	35.929	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	325	THR	0	0.075	0.019	38.496	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	326	ILE	0	-0.030	-0.026	40.295	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	327	SER	0	0.037	0.029	41.478	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	328	TYR	0	0.005	-0.039	36.245	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	329	HIS	0	0.009	0.025	36.790	0.000	0.000	0.000	0.000	0.000	0.000
302	A	330	LEU	0	-0.002	-0.014	37.089	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	331	VAL	0	0.016	0.024	34.997	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	332	GLY	0	0.027	0.040	33.257	0.001	0.001	0.000	0.000	0.000	0.000
305	A	333	THR	0	-0.090	-0.053	33.247	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	334	LYS	1	0.962	0.964	32.153	0.058	0.058	0.000	0.000	0.000	0.000
307	A	335	LYS	1	0.797	0.910	34.284	0.018	0.018	0.000	0.000	0.000	0.000
308	A	336	ILE	0	-0.027	0.000	36.659	0.003	0.003	0.000	0.000	0.000	0.000
309	A	337	GLN	0	-0.005	-0.026	31.455	0.006	0.006	0.000	0.000	0.000	0.000
310	A	338	GLN	0	-0.018	-0.021	33.569	0.005	0.005	0.000	0.000	0.000	0.000
311	A	339	GLU	-1	-0.783	-0.863	34.688	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	340	LEU	0	-0.002	-0.016	34.577	0.003	0.003	0.000	0.000	0.000	0.000
313	A	341	ALA	0	0.002	0.009	31.925	0.005	0.005	0.000	0.000	0.000	0.000
314	A	342	LYS	1	0.857	0.922	33.699	0.011	0.011	0.000	0.000	0.000	0.000
315	A	343	PRO	0	0.021	-0.015	36.767	0.003	0.003	0.000	0.000	0.000	0.000
316	A	344	GLY	0	0.004	0.004	38.356	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	345	VAL	0	-0.036	-0.011	38.367	0.000	0.000	0.000	0.000	0.000	0.000
318	A	346	LEU	0	-0.003	0.019	33.654	0.001	0.001	0.000	0.000	0.000	0.000
319	A	347	GLU	-1	-0.766	-0.863	37.154	0.023	0.023	0.000	0.000	0.000	0.000
320	A	348	ARG	1	0.854	0.945	39.230	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	349	PHE	0	-0.049	-0.030	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	350	VAL	0	0.014	0.008	35.435	0.001	0.001	0.000	0.000	0.000	0.000
323	A	351	GLU	-1	-0.781	-0.848	38.734	0.025	0.025	0.000	0.000	0.000	0.000
324	A	352	ASN	0	0.040	0.020	35.503	0.002	0.002	0.000	0.000	0.000	0.000
325	A	353	LYS	1	0.934	0.937	36.298	-0.036	-0.036	0.000	0.000	0.000	0.000
326	A	354	ASP	-1	-0.849	-0.905	32.635	0.074	0.074	0.000	0.000	0.000	0.000
327	A	355	HIS	0	-0.057	-0.036	31.629	0.000	0.000	0.000	0.000	0.000	0.000
328	A	356	ILE	0	0.006	0.011	31.719	0.000	0.000	0.000	0.000	0.000	0.000
329	A	357	ALA	0	-0.004	0.001	30.872	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	358	LYS	1	0.806	0.889	27.003	-0.104	-0.104	0.000	0.000	0.000	0.000
331	A	359	LEU	0	0.028	0.009	27.260	0.001	0.001	0.000	0.000	0.000	0.000
332	A	360	ARG	1	0.842	0.889	28.486	-0.026	-0.026	0.000	0.000	0.000	0.000
333	A	361	ALA	0	-0.019	0.003	25.275	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	362	CYS	0	-0.084	-0.020	23.782	0.000	0.000	0.000	0.000	0.000	0.000
335	A	363	PHE	0	-0.028	-0.009	24.879	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	364	ALA	0	0.010	0.012	25.291	0.004	0.004	0.000	0.000	0.000	0.000
337	A	365	GLY	0	-0.008	-0.007	26.918	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	366	LEU	0	-0.007	-0.016	30.044	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	367	TRP	0	0.005	-0.009	30.486	0.003	0.003	0.000	0.000	0.000	0.000
340	A	368	SER	0	0.002	-0.005	36.234	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	369	LEU	0	-0.010	-0.009	37.649	0.001	0.001	0.000	0.000	0.000	0.000
342	A	370	GLU	-1	-0.929	-0.971	40.573	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	371	ASP	-1	-0.902	-0.949	43.907	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	372	SER	0	-0.047	0.002	39.792	0.001	0.001	0.000	0.000	0.000	0.000
345	A	373	ASP	-1	-0.857	-0.946	38.323	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	374	ILE	0	-0.075	-0.045	38.761	0.003	0.003	0.000	0.000	0.000	0.000
347	A	375	VAL	0	-0.029	-0.025	40.772	0.000	0.000	0.000	0.000	0.000	0.000
348	A	376	LYN	0	0.016	0.023	34.130	0.000	0.000	0.000	0.000	0.000	0.000
349	A	377	LYN	0	0.048	0.019	36.219	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	378	ALA	0	-0.082	-0.057	38.297	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	379	ILE	0	-0.020	0.030	33.808	0.001	0.001	0.000	0.000	0.000	0.000
352	A	380	GLU	-1	-0.864	-0.939	34.869	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	381	ASN	0	-0.038	-0.022	30.297	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	382	PRO	0	0.040	0.029	30.589	0.001	0.001	0.000	0.000	0.000	0.000
355	A	383	GLU	-1	-0.867	-0.944	26.591	-0.051	-0.051	0.000	0.000	0.000	0.000
356	A	384	LEU	0	-0.030	-0.034	25.700	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	385	PHE	0	-0.044	-0.014	27.471	0.006	0.006	0.000	0.000	0.000	0.000
358	A	386	VAL	0	-0.032	-0.027	26.855	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	387	MET	0	0.022	0.041	30.107	0.007	0.007	0.000	0.000	0.000	0.000
360	A	388	LYS	1	0.914	0.952	27.821	0.053	0.053	0.000	0.000	0.000	0.000
361	A	389	PRO	0	-0.054	0.003	33.258	0.005	0.005	0.000	0.000	0.000	0.000
362	A	390	GLN	0	-0.116	-0.117	35.552	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	391	ARG	1	1.113	1.110	38.352	0.024	0.024	0.000	0.000	0.000	0.000
364	A	392	GLU	-1	-0.767	-0.830	40.569	-0.031	-0.031	0.000	0.000	0.000	0.000
365	A	393	GLY	0	0.006	-0.019	39.392	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	394	GLY	0	0.026	0.028	37.957	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	395	GLY	0	-0.029	-0.043	33.851	0.001	0.001	0.000	0.000	0.000	0.000
368	A	396	ASN	0	-0.013	-0.005	32.879	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	397	ASN	0	-0.018	-0.022	27.868	0.011	0.011	0.000	0.000	0.000	0.000
370	A	398	ILE	0	0.038	0.043	31.828	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	399	TYR	0	0.033	-0.002	26.371	0.005	0.005	0.000	0.000	0.000	0.000
372	A	400	GLY	0	0.021	-0.004	29.586	0.001	0.001	0.000	0.000	0.000	0.000
373	A	401	ASP	-1	-0.799	-0.892	30.821	-0.053	-0.053	0.000	0.000	0.000	0.000
374	A	402	GLU	-1	-0.862	-0.922	34.114	-0.067	-0.067	0.000	0.000	0.000	0.000
375	A	403	LEU	0	-0.077	-0.028	31.648	0.005	0.005	0.000	0.000	0.000	0.000
376	A	404	ARG	1	0.856	0.909	33.102	0.046	0.046	0.000	0.000	0.000	0.000
377	A	405	GLU	-1	-0.947	-0.975	36.806	-0.046	-0.046	0.000	0.000	0.000	0.000
378	A	406	THR	0	-0.024	-0.032	37.970	0.003	0.003	0.000	0.000	0.000	0.000
379	A	407	LEU	0	0.006	0.002	36.195	0.003	0.003	0.000	0.000	0.000	0.000
380	A	408	LEU	0	-0.020	0.014	40.281	0.004	0.004	0.000	0.000	0.000	0.000
381	A	409	LYS	1	0.849	0.919	41.663	0.014	0.014	0.000	0.000	0.000	0.000
382	A	410	LEU	0	0.012	-0.005	43.420	0.002	0.002	0.000	0.000	0.000	0.000
383	A	411	GLN	0	-0.054	-0.004	45.704	0.002	0.002	0.000	0.000	0.000	0.000
384	A	421	TYR	0	-0.082	-0.086	36.935	0.000	0.000	0.000	0.000	0.000	0.000
385	A	422	ILE	0	-0.042	-0.009	33.165	0.004	0.004	0.000	0.000	0.000	0.000
386	A	423	LEU	0	0.065	0.038	33.357	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	424	MET	0	-0.041	-0.018	27.588	0.000	0.000	0.000	0.000	0.000	0.000
388	A	425	GLN	0	0.056	0.033	23.592	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	426	ARG	1	0.854	0.946	23.717	0.086	0.086	0.000	0.000	0.000	0.000
390	A	427	ILE	0	-0.008	-0.013	19.709	0.010	0.010	0.000	0.000	0.000	0.000
391	A	428	PHE	0	-0.038	-0.026	18.416	-0.019	-0.019	0.000	0.000	0.000	0.000
392	A	429	PRO	0	0.016	0.016	15.256	0.024	0.024	0.000	0.000	0.000	0.000
393	A	430	ALA	0	0.038	0.040	10.460	-0.020	-0.020	0.000	0.000	0.000	0.000
394	A	431	THR	0	-0.056	-0.035	10.157	-0.085	-0.085	0.000	0.000	0.000	0.000
395	A	432	SER	0	0.019	0.001	5.049	0.088	0.088	0.000	0.000	0.000	0.000
396	A	433	PRO	0	-0.026	0.007	4.864	0.390	0.390	0.000	0.000	0.000	0.000
397	A	434	ALA	0	-0.025	-0.008	5.797	-0.931	-0.931	0.000	0.000	0.000	0.000
398	A	435	ILE	0	0.041	0.014	7.382	0.110	0.110	0.000	0.000	0.000	0.000
399	A	436	LEU	0	-0.043	-0.010	9.813	0.111	0.111	0.000	0.000	0.000	0.000
400	A	437	VAL	0	0.059	0.024	13.311	0.030	0.030	0.000	0.000	0.000	0.000
401	A	438	ARG	1	0.846	0.891	15.786	0.343	0.343	0.000	0.000	0.000	0.000
402	A	439	ASP	-1	-0.844	-0.918	19.471	-0.187	-0.187	0.000	0.000	0.000	0.000
403	A	440	GLY	0	0.005	0.012	20.748	0.010	0.010	0.000	0.000	0.000	0.000
404	A	441	ASN	0	-0.047	-0.011	19.289	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	442	TRP	0	-0.030	-0.038	11.996	-0.045	-0.045	0.000	0.000	0.000	0.000
406	A	443	ASP	-1	-0.798	-0.873	14.566	-0.519	-0.519	0.000	0.000	0.000	0.000
407	A	444	THR	0	-0.083	-0.048	10.375	-0.122	-0.122	0.000	0.000	0.000	0.000
408	A	445	GLY	0	0.040	0.011	11.018	0.158	0.158	0.000	0.000	0.000	0.000
409	A	446	HIS	0	0.002	0.013	9.316	-0.371	-0.371	0.000	0.000	0.000	0.000
410	A	447	VAL	0	-0.035	-0.030	9.523	0.200	0.200	0.000	0.000	0.000	0.000
411	A	448	ILE	0	0.029	0.028	11.219	-0.020	-0.020	0.000	0.000	0.000	0.000
412	A	449	SER	0	0.007	-0.032	11.391	-0.051	-0.051	0.000	0.000	0.000	0.000
413	A	450	GLU	-1	-0.794	-0.850	13.581	-0.106	-0.106	0.000	0.000	0.000	0.000
414	A	451	ALA	0	-0.003	-0.004	15.307	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	452	GLY	0	0.060	0.033	17.098	0.013	0.013	0.000	0.000	0.000	0.000
416	A	453	ILE	0	-0.037	-0.022	18.624	0.003	0.003	0.000	0.000	0.000	0.000
417	A	454	PHE	0	0.001	-0.016	22.113	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	455	GLY	0	0.021	0.036	25.277	0.013	0.013	0.000	0.000	0.000	0.000
419	A	456	THR	0	-0.083	-0.052	28.439	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	457	TYR	0	-0.035	-0.050	31.603	0.005	0.005	0.000	0.000	0.000	0.000
421	A	458	LEU	0	-0.008	-0.003	34.968	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	459	ARG	1	0.887	0.956	38.467	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	460	ASN	0	0.036	0.008	41.652	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	461	LYS	1	0.827	0.888	45.341	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	462	ASP	-1	-0.855	-0.915	45.379	0.017	0.017	0.000	0.000	0.000	0.000
426	A	463	LYS	1	0.797	0.903	44.347	-0.014	-0.014	0.000	0.000	0.000	0.000
427	A	464	ILE	0	0.027	0.012	37.733	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	465	ILE	0	-0.034	-0.020	39.343	0.002	0.002	0.000	0.000	0.000	0.000
429	A	466	ILE	0	-0.048	-0.018	33.491	0.002	0.002	0.000	0.000	0.000	0.000
430	A	467	ASN	0	0.029	0.017	32.995	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	468	ASN	0	-0.057	-0.027	29.390	0.007	0.007	0.000	0.000	0.000	0.000
432	A	469	GLU	-1	-0.754	-0.853	23.091	0.076	0.076	0.000	0.000	0.000	0.000
433	A	470	SER	0	-0.068	-0.053	25.770	0.002	0.002	0.000	0.000	0.000	0.000
434	A	471	GLY	0	0.055	0.031	21.933	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	472	TYR	0	-0.056	-0.054	15.371	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	473	MET	0	-0.037	-0.013	18.363	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	474	VAL	0	-0.005	0.003	12.861	0.020	0.020	0.000	0.000	0.000	0.000
438	A	475	ARG	1	0.778	0.880	16.114	0.113	0.113	0.000	0.000	0.000	0.000
439	A	476	THR	0	0.015	-0.011	11.406	0.042	0.042	0.000	0.000	0.000	0.000
440	A	477	LYS	1	0.849	0.906	14.411	0.228	0.228	0.000	0.000	0.000	0.000
441	A	478	ILE	0	0.056	0.026	14.738	-0.040	-0.040	0.000	0.000	0.000	0.000
442	A	479	SER	0	0.038	0.010	14.560	0.069	0.069	0.000	0.000	0.000	0.000
443	A	480	SER	0	-0.027	-0.005	16.172	0.054	0.054	0.000	0.000	0.000	0.000
444	A	481	SER	0	-0.051	-0.011	17.462	0.019	0.019	0.000	0.000	0.000	0.000
445	A	482	TYR	0	0.019	-0.019	13.760	-0.033	-0.033	0.000	0.000	0.000	0.000
446	A	483	GLU	-1	-0.889	-0.930	19.031	-0.307	-0.307	0.000	0.000	0.000	0.000
447	A	484	GLY	0	-0.040	-0.014	19.335	0.015	0.015	0.000	0.000	0.000	0.000
448	A	485	GLY	0	0.000	-0.009	19.818	0.030	0.030	0.000	0.000	0.000	0.000
449	A	486	VAL	0	-0.053	-0.032	20.864	-0.008	-0.008	0.000	0.000	0.000	0.000
450	A	487	LEU	0	0.012	0.010	23.683	0.014	0.014	0.000	0.000	0.000	0.000
451	A	488	PRO	0	-0.068	-0.032	22.835	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	489	GLY	0	0.096	0.063	24.067	0.014	0.014	0.000	0.000	0.000	0.000
453	A	490	PHE	0	-0.081	-0.066	21.354	0.008	0.008	0.000	0.000	0.000	0.000
454	A	491	GLY	0	0.023	0.014	18.353	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	492	VAL	0	-0.011	0.021	14.015	0.017	0.017	0.000	0.000	0.000	0.000
456	A	493	VAL	0	0.037	0.022	16.335	0.007	0.007	0.000	0.000	0.000	0.000
457	A	494	ASP	-1	-0.721	-0.857	10.572	-0.645	-0.645	0.000	0.000	0.000	0.000
458	A	495	THR	0	-0.069	-0.021	11.459	0.049	0.049	0.000	0.000	0.000	0.000
459	A	496	VAL	0	0.006	0.012	9.646	-0.060	-0.060	0.000	0.000	0.000	0.000
460	A	497	TYR	0	0.022	0.006	4.624	-0.344	-0.123	-0.001	-0.007	-0.212	0.000
461	A	498	LEU	0	-0.043	-0.032	8.287	0.151	0.151	0.000	0.000	0.000	0.000
462	A	499	THR	0	0.021	0.030	7.752	0.357	0.357	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PHE)