FMO DATABASE

FMODB ID: R8JN8

Calculation Name: 5GQT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GQT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SDM9

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	470
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8822501.583113
FMO2-HF: Nuclear repulsion	8642045.819964
FMO2-HF: Total energy	-180455.76315
FMO2-MP2: Total energy	-180987.009341

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-4.393	-0.764	6.746	-3.712	-6.663	-0.021

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.035

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	4	LYS	1	0.843	0.943	3.797	-1.132	0.769	-0.025	-0.985	-0.890	0.001
4	A	5	LEU	0	-0.012	0.009	6.081	-0.379	-0.379	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.890	-0.963	8.893	0.185	0.185	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.046	0.016	12.391	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.824	0.904	13.430	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.047	-0.010	16.971	0.009	0.009	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.034	0.010	20.339	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.819	-0.896	18.661	0.190	0.190	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.055	-0.030	22.179	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.031	0.001	23.057	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.915	-0.937	21.882	0.175	0.175	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.041	-0.031	15.786	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.019	-0.001	13.057	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.778	-0.900	9.912	1.058	1.058	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.749	-0.812	10.826	0.499	0.499	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.005	0.028	8.472	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.066	-0.038	3.173	-0.507	0.035	0.076	-0.178	-0.440	0.000
20	A	21	TYR	0	-0.062	-0.048	6.153	-0.325	-0.325	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.876	-0.939	6.145	0.222	0.222	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.058	-0.054	8.008	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.002	0.000	9.738	0.052	0.052	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.791	0.884	12.250	-0.211	-0.211	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.818	0.912	15.888	-0.174	-0.174	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.030	-0.005	15.201	0.038	0.038	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.033	-0.011	17.786	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.028	0.003	19.725	0.015	0.015	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.014	0.005	22.080	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.028	0.028	25.067	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.031	0.024	27.108	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.007	-0.001	28.907	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.103	-0.083	29.168	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.008	-0.007	26.637	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.003	0.007	21.135	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.008	0.013	24.272	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.025	-0.032	22.855	0.014	0.014	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.027	0.031	17.238	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.868	0.929	17.976	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.009	0.013	13.798	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.781	-0.880	15.840	0.195	0.195	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.031	-0.049	10.211	0.035	0.035	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.017	-0.010	12.217	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.048	0.006	9.865	0.081	0.081	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.089	0.060	12.249	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.095	-0.045	14.303	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.035	-0.033	16.091	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.012	0.015	15.670	0.032	0.032	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.015	-0.005	13.795	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.003	-0.002	15.906	0.023	0.023	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.032	0.024	16.144	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.926	-0.965	17.007	0.274	0.274	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.838	-0.927	18.143	0.184	0.184	0.000	0.000	0.000	0.000
54	A	55	HIS	1	0.797	0.881	15.347	-0.351	-0.351	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.036	0.035	20.392	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	LYN	0	-0.055	-0.038	23.640	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.839	0.934	26.589	-0.143	-0.143	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.058	0.002	28.370	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.958	-0.985	31.195	0.075	0.075	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.074	-0.029	30.774	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.003	0.020	30.438	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.078	-0.072	24.237	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.891	-0.918	25.352	0.086	0.086	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.877	-0.946	22.694	0.139	0.139	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.011	-0.008	17.865	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.837	-0.914	19.284	0.136	0.136	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.063	-0.021	14.717	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.784	-0.873	17.777	0.071	0.071	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.040	0.010	16.897	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.992	-0.983	16.396	0.032	0.032	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.787	-0.930	15.959	0.026	0.026	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.001	0.010	10.595	0.020	0.020	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.025	0.020	11.080	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.044	0.001	10.093	0.007	0.007	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.006	0.004	11.009	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.009	0.012	12.487	0.017	0.017	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.821	-0.901	14.543	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.051	0.010	17.613	0.017	0.017	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.022	0.010	19.884	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.825	0.904	20.502	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.791	-0.904	23.078	0.037	0.037	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.853	0.960	26.650	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.070	0.047	29.092	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.063	-0.050	31.574	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.836	-0.912	33.936	0.037	0.037	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.028	-0.006	30.531	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.028	-0.043	30.806	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.000	0.002	25.178	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.828	-0.892	23.741	0.054	0.054	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.006	0.022	23.579	0.007	0.007	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.034	-0.019	18.895	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.031	-0.029	22.286	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.001	-0.011	23.015	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.006	0.006	17.349	0.007	0.007	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.021	-0.010	19.270	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.012	-0.012	15.141	0.008	0.008	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.888	0.950	15.811	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.000	0.001	14.793	0.014	0.014	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.009	0.017	13.752	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.839	0.882	15.672	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.015	-0.005	18.485	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.810	0.903	19.904	-0.079	-0.079	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.012	-0.024	19.565	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.009	0.023	20.364	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.025	-0.022	22.063	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.023	0.033	23.230	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.002	0.009	22.136	0.005	0.005	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.789	-0.889	24.714	0.019	0.019	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.800	0.897	26.849	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.901	0.960	26.979	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.015	0.000	28.649	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.044	0.026	27.244	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.071	-0.045	23.076	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.862	0.929	20.742	0.014	0.014	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.056	-0.038	15.636	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.029	-0.003	14.469	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.069	0.003	10.455	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.021	0.012	10.939	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.001	0.001	9.059	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.005	0.006	8.597	0.053	0.053	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.909	0.949	6.197	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.007	0.001	5.416	0.109	0.109	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.017	-0.016	2.701	-0.526	-0.117	0.444	-0.216	-0.637	-0.001
124	A	125	GLY	0	0.040	0.027	6.089	0.223	0.223	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.001	-0.005	7.313	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.011	-0.008	8.431	0.083	0.083	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.043	0.023	11.583	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.778	0.894	14.853	-0.165	-0.165	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.028	-0.001	18.387	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.002	0.010	21.286	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.932	-0.966	24.789	0.103	0.103	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.029	0.013	24.756	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.038	-0.002	17.525	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.007	-0.027	20.839	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.011	0.000	17.661	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.010	0.002	13.565	0.025	0.025	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.040	0.021	11.246	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.022	-0.015	8.255	0.008	0.008	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.057	-0.060	2.741	-0.481	0.058	0.151	-0.155	-0.535	0.000
140	A	141	VAL	0	0.006	0.014	4.070	-0.471	0.066	0.003	-0.212	-0.328	0.000
141	A	142	SER	0	0.010	-0.014	2.318	-2.063	-2.299	5.117	-2.233	-2.648	-0.018
142	A	143	LEU	0	-0.048	-0.015	2.951	1.172	0.303	0.154	0.910	-0.195	0.000
143	A	144	SER	0	-0.018	-0.012	6.388	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.047	0.016	8.883	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.091	-0.046	10.323	0.016	0.016	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.010	0.022	13.868	0.025	0.025	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.824	0.912	15.348	0.126	0.126	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.027	-0.004	18.955	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.008	-0.005	17.309	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.036	0.001	18.549	0.026	0.026	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.870	0.963	18.183	0.212	0.212	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.018	0.000	17.111	0.040	0.040	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.060	-0.031	20.368	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.907	0.951	23.490	0.148	0.148	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.054	-0.020	25.197	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.820	-0.886	28.774	-0.087	-0.087	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.031	-0.012	31.332	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.809	0.885	34.416	0.081	0.081	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.025	-0.015	37.893	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.928	-0.943	40.053	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.007	-0.008	37.940	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.006	0.005	36.077	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.006	0.002	35.924	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.011	0.012	32.398	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.752	0.832	33.686	0.056	0.056	0.000	0.000	0.000	0.000
166	A	167	CYS	0	0.003	0.026	31.573	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.031	-0.034	32.688	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.007	0.002	32.329	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.014	-0.008	35.071	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.030	-0.017	31.537	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.018	0.022	35.841	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLN	0	0.017	0.014	35.098	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.045	0.036	37.637	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.013	0.017	41.002	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.033	-0.033	36.942	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.902	0.935	38.882	0.054	0.054	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.001	-0.001	33.463	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.040	0.015	37.654	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.043	0.002	36.998	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.029	-0.023	38.728	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.072	0.047	39.358	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.008	-0.017	37.794	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.856	-0.923	35.990	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.048	0.017	35.464	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.016	0.013	36.466	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.008	-0.019	35.901	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.068	-0.034	37.994	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.051	0.021	40.159	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.076	-0.002	41.369	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.012	0.011	38.712	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.753	-0.825	43.181	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.804	0.897	44.924	0.028	0.028	0.000	0.000	0.000	0.000
193	A	194	HIS	0	0.006	0.011	44.567	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.019	0.016	42.667	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.045	-0.029	40.128	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.003	-0.018	40.727	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.001	0.007	33.707	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.819	-0.877	38.852	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.040	0.020	33.656	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.909	-0.939	36.266	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.083	-0.065	38.499	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.787	0.862	31.405	0.098	0.098	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.047	-0.037	36.502	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.067	-0.036	34.810	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.003	0.004	40.262	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.004	0.004	43.532	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.004	0.007	45.493	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.049	-0.021	47.122	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.019	0.008	50.175	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.001	-0.008	52.214	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.057	0.041	54.189	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.863	-0.934	54.300	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.031	-0.021	50.811	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.018	0.022	47.531	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	HIS	0	0.086	0.053	50.332	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.024	0.001	48.535	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.010	-0.011	45.273	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.067	-0.036	43.701	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.014	0.022	38.309	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.024	0.013	36.951	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.021	-0.011	38.038	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.848	0.933	33.498	0.046	0.046	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.004	-0.013	37.693	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.022	0.039	36.770	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.013	-0.024	38.889	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.002	0.004	40.527	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.066	0.042	43.146	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.003	-0.014	43.500	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.046	0.002	45.769	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.003	0.000	41.466	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	TYR	0	0.017	0.001	42.911	0.004	0.004	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.000	-0.010	42.285	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.025	0.001	42.290	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.039	0.035	41.813	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.004	-0.010	41.247	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.828	0.908	40.298	0.029	0.029	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.733	-0.876	43.441	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.009	0.003	45.332	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.073	-0.042	46.314	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.803	0.910	42.475	0.019	0.019	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.000	0.016	47.146	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.012	-0.008	43.535	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	ASN	0	-0.031	-0.029	45.745	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.026	0.019	47.328	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.012	-0.025	44.665	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	TYR	0	0.007	0.000	47.344	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.017	-0.008	47.195	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.004	-0.013	46.596	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.775	-0.873	47.465	-0.039	-0.039	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.008	-0.023	44.507	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.065	-0.033	47.965	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.079	-0.058	50.483	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.081	-0.026	49.035	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.833	-0.908	51.334	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	256	TRP	0	-0.038	-0.033	45.518	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.877	0.917	51.464	0.030	0.030	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.052	-0.026	51.570	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.056	-0.005	48.994	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.004	-0.009	50.512	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.006	0.015	51.515	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.049	0.022	49.442	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.978	-1.001	51.899	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.972	-0.975	53.431	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.018	-0.002	50.646	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.026	-0.014	46.155	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.018	-0.009	45.783	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.066	0.049	45.635	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.792	0.885	41.143	0.027	0.027	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.056	-0.020	39.957	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.003	-0.016	34.236	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	HIS	0	0.016	0.022	35.562	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.048	-0.043	32.819	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	MET	0	-0.033	-0.035	35.153	0.004	0.004	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.022	0.026	35.302	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.003	-0.015	37.101	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.758	-0.862	38.337	-0.042	-0.042	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.945	-0.954	40.418	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-1.002	-0.990	43.330	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.075	-0.046	43.793	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.017	-0.002	41.712	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.066	-0.065	39.112	0.004	0.004	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.019	-0.012	39.652	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.043	0.004	34.052	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.021	0.024	37.100	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.031	-0.014	36.760	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.099	-0.062	37.571	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.033	0.013	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.053	0.007	43.594	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.048	-0.017	45.842	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.037	0.033	42.567	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.969	1.005	34.732	0.019	0.019	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.024	0.013	39.180	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	ASN	0	0.013	0.000	38.245	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	THR	0	0.015	0.021	39.291	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	296	LEU	0	0.011	-0.001	39.052	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.835	-0.891	41.735	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	298	SER	0	0.047	0.008	43.259	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	TYR	0	0.041	0.018	45.082	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.052	0.033	46.936	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.071	0.032	45.906	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.033	0.028	50.039	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.938	-0.991	52.506	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.772	0.886	52.576	0.025	0.025	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.920	0.967	51.894	0.021	0.021	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.007	-0.004	44.678	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.062	-0.022	46.756	0.002	0.002	0.000	0.000	0.000	0.000
307	A	308	HIS	0	-0.045	-0.037	46.280	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	CYS	0	-0.043	-0.010	43.641	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	SER	0	-0.013	0.005	44.247	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.014	-0.018	43.250	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.046	-0.018	38.751	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.016	0.006	40.725	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.910	-0.970	39.484	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.082	-0.011	35.806	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	LEU	0	-0.007	0.002	33.527	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.006	0.003	34.429	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.024	-0.023	35.235	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.817	0.882	30.477	0.026	0.026	0.000	0.000	0.000	0.000
319	A	320	GLY	0	-0.007	0.009	33.558	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.009	-0.007	30.942	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.056	0.028	29.214	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.019	0.042	28.484	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.032	-0.035	29.456	0.005	0.005	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.801	-0.889	28.916	-0.078	-0.078	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.011	-0.025	32.293	0.003	0.003	0.000	0.000	0.000	0.000
326	A	327	VAL	0	-0.051	0.003	29.018	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	328	GLN	0	0.030	-0.017	32.185	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	GLY	0	-0.013	0.028	35.039	0.003	0.003	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.818	0.890	35.415	0.037	0.037	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.020	0.016	35.425	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	332	TRP	0	0.013	-0.001	28.338	0.002	0.002	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.025	0.004	31.425	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	334	VAL	0	-0.025	-0.022	25.140	0.001	0.001	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.045	-0.019	20.460	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.023	0.003	26.926	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	PHE	0	-0.017	0.011	28.187	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	ASN	0	0.012	-0.016	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	GLY	0	-0.067	-0.020	33.097	0.003	0.003	0.000	0.000	0.000	0.000
339	A	340	CYS	0	-0.033	-0.025	28.888	0.005	0.005	0.000	0.000	0.000	0.000
340	A	341	GLU	-1	-0.752	-0.864	24.625	-0.029	-0.029	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.028	-0.016	26.740	0.005	0.005	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.788	-0.897	22.720	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.812	-0.878	24.957	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	345	VAL	0	-0.019	-0.021	25.362	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	346	HIS	0	0.010	0.002	28.541	0.002	0.002	0.000	0.000	0.000	0.000
346	A	347	TYR	0	-0.003	0.011	32.114	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.004	-0.041	34.316	0.003	0.003	0.000	0.000	0.000	0.000
348	A	349	ASP	-1	-0.825	-0.927	37.980	-0.033	-0.033	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.061	0.026	39.886	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	VAL	0	-0.030	-0.008	43.082	0.002	0.002	0.000	0.000	0.000	0.000
351	A	352	GLN	0	-0.055	-0.033	43.069	0.003	0.003	0.000	0.000	0.000	0.000
352	A	353	ASP	-1	-0.750	-0.831	44.174	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.880	0.927	40.316	0.018	0.018	0.000	0.000	0.000	0.000
354	A	355	TRP	0	-0.030	-0.009	35.572	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.005	-0.008	34.304	0.003	0.003	0.000	0.000	0.000	0.000
356	A	357	GLN	0	0.018	0.017	30.342	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	358	VAL	0	-0.035	-0.021	27.971	0.001	0.001	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.930	-0.948	25.572	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.025	-0.019	22.615	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	361	PHE	0	-0.027	-0.010	19.372	0.007	0.007	0.000	0.000	0.000	0.000
361	A	362	GLY	0	0.047	0.021	16.488	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.023	-0.027	11.568	-0.016	-0.016	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.854	0.912	14.150	0.011	0.011	0.000	0.000	0.000	0.000
364	A	365	PRO	0	0.010	0.014	15.962	0.005	0.005	0.000	0.000	0.000	0.000
365	A	366	SER	0	0.055	0.038	16.873	0.005	0.005	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.844	-0.902	18.533	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.820	0.885	16.551	0.096	0.096	0.000	0.000	0.000	0.000
368	A	369	SER	0	-0.002	-0.032	23.536	0.002	0.002	0.000	0.000	0.000	0.000
369	A	370	VAL	0	-0.066	-0.029	25.483	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	371	PHE	0	0.033	0.016	23.400	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.031	-0.006	24.017	0.005	0.005	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.048	-0.067	24.413	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.012	0.026	26.346	0.003	0.003	0.000	0.000	0.000	0.000
374	A	375	ALA	0	0.039	0.033	26.955	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.046	-0.026	26.060	0.001	0.001	0.000	0.000	0.000	0.000
376	A	377	GLY	0	-0.019	-0.005	27.796	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.847	0.929	25.101	0.096	0.096	0.000	0.000	0.000	0.000
378	A	379	HIS	0	0.026	0.017	22.627	0.006	0.006	0.000	0.000	0.000	0.000
379	A	380	ILE	0	0.017	0.028	24.923	0.004	0.004	0.000	0.000	0.000	0.000
380	A	381	VAL	0	-0.025	-0.010	21.049	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	382	ILE	0	0.010	-0.010	20.439	0.010	0.010	0.000	0.000	0.000	0.000
382	A	383	PHE	0	-0.029	-0.019	17.606	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	384	GLY	0	0.021	0.032	19.148	0.017	0.017	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.038	0.003	20.308	0.007	0.007	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.882	-0.944	22.179	-0.045	-0.045	0.000	0.000	0.000	0.000
386	A	387	ILE	0	0.017	-0.007	18.476	0.002	0.002	0.000	0.000	0.000	0.000
387	A	388	ALA	0	0.003	-0.014	22.377	0.011	0.011	0.000	0.000	0.000	0.000
388	A	389	MET	0	0.006	0.033	25.269	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	390	ASP	-1	-0.793	-0.901	28.854	-0.014	-0.014	0.000	0.000	0.000	0.000
390	A	391	PRO	0	-0.059	-0.026	30.190	0.001	0.001	0.000	0.000	0.000	0.000
391	A	392	LEU	0	-0.027	-0.026	33.233	0.001	0.001	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.008	0.006	34.314	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	HIS	0	-0.040	-0.025	33.465	0.000	0.000	0.000	0.000	0.000	0.000
394	A	395	VAL	0	-0.043	-0.018	34.352	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.053	0.049	32.660	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	397	PRO	0	-0.042	-0.031	27.276	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	398	GLY	0	0.046	0.032	27.490	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	399	GLN	0	-0.097	-0.041	20.986	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	400	LEU	0	0.012	0.001	22.213	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	THR	0	-0.031	-0.017	16.480	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	402	ASP	-1	-0.915	-0.977	14.354	-0.253	-0.253	0.000	0.000	0.000	0.000
402	A	403	GLY	0	-0.046	0.000	14.439	-0.032	-0.032	0.000	0.000	0.000	0.000
403	A	404	THR	0	0.004	-0.031	14.721	0.042	0.042	0.000	0.000	0.000	0.000
404	A	405	PHE	0	-0.039	-0.026	13.739	-0.025	-0.025	0.000	0.000	0.000	0.000
405	A	406	ALA	0	0.043	0.017	17.784	0.010	0.010	0.000	0.000	0.000	0.000
406	A	407	LEU	0	-0.014	0.003	19.825	0.001	0.001	0.000	0.000	0.000	0.000
407	A	408	ASP	-1	-0.752	-0.866	22.437	-0.092	-0.092	0.000	0.000	0.000	0.000
408	A	409	THR	0	-0.011	-0.045	24.108	0.009	0.009	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.929	-0.962	27.131	-0.060	-0.060	0.000	0.000	0.000	0.000
410	A	411	THR	0	-0.087	-0.059	23.956	0.001	0.001	0.000	0.000	0.000	0.000
411	A	412	LEU	0	-0.042	-0.015	24.525	0.005	0.005	0.000	0.000	0.000	0.000
412	A	413	GLN	0	-0.014	0.013	17.208	0.007	0.007	0.000	0.000	0.000	0.000
413	A	414	TRP	0	0.009	-0.012	17.968	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.832	-0.918	15.381	-0.191	-0.191	0.000	0.000	0.000	0.000
415	A	416	ARG	1	0.847	0.878	10.557	0.345	0.345	0.000	0.000	0.000	0.000
416	A	417	LEU	0	-0.019	-0.009	13.222	-0.034	-0.034	0.000	0.000	0.000	0.000
417	A	418	ASP	-1	-0.743	-0.815	11.540	-0.364	-0.364	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.820	0.883	10.146	0.326	0.326	0.000	0.000	0.000	0.000
419	A	420	PHE	0	-0.001	-0.017	2.576	-1.168	-0.362	0.826	-0.643	-0.990	-0.003
420	A	421	GLY	0	-0.049	-0.019	7.770	0.035	0.035	0.000	0.000	0.000	0.000
421	A	422	GLY	0	-0.002	0.011	10.232	0.043	0.043	0.000	0.000	0.000	0.000
422	A	423	GLU	-1	-0.944	-0.971	12.712	-0.376	-0.376	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.815	-0.908	15.026	-0.319	-0.319	0.000	0.000	0.000	0.000
424	A	425	GLU	-1	-0.823	-0.904	16.636	-0.216	-0.216	0.000	0.000	0.000	0.000
425	A	426	THR	0	-0.019	-0.016	14.194	0.009	0.009	0.000	0.000	0.000	0.000
426	A	427	PRO	0	-0.005	0.012	17.434	0.000	0.000	0.000	0.000	0.000	0.000
427	A	428	SER	0	0.009	0.019	18.326	-0.016	-0.016	0.000	0.000	0.000	0.000
428	A	429	SER	0	0.038	-0.006	17.378	0.012	0.012	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.816	0.899	19.788	0.147	0.147	0.000	0.000	0.000	0.000
430	A	431	GLY	0	0.038	0.030	22.901	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	432	TRP	0	-0.132	-0.082	25.656	0.003	0.003	0.000	0.000	0.000	0.000
432	A	433	THR	0	0.006	0.002	25.550	0.000	0.000	0.000	0.000	0.000	0.000
433	A	434	ALA	0	-0.008	0.014	28.821	0.004	0.004	0.000	0.000	0.000	0.000
434	A	435	SER	0	0.008	0.004	27.999	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	436	THR	0	-0.004	-0.004	29.704	0.006	0.006	0.000	0.000	0.000	0.000
436	A	437	THR	0	0.067	0.037	29.555	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	438	ALA	0	-0.027	-0.012	30.306	0.006	0.006	0.000	0.000	0.000	0.000
438	A	439	THR	0	-0.046	-0.038	30.620	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	440	ILE	0	0.006	0.002	29.773	0.007	0.007	0.000	0.000	0.000	0.000
440	A	441	ASP	-1	-0.818	-0.871	30.696	-0.110	-0.110	0.000	0.000	0.000	0.000
441	A	442	GLY	0	-0.041	-0.019	31.679	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.850	0.961	24.263	0.157	0.157	0.000	0.000	0.000	0.000
443	A	444	LYS	1	0.967	0.982	29.602	0.089	0.089	0.000	0.000	0.000	0.000
444	A	445	GLY	0	0.021	-0.002	26.465	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	446	LEU	0	-0.021	0.010	22.834	0.010	0.010	0.000	0.000	0.000	0.000
446	A	447	VAL	0	0.008	0.003	26.037	-0.009	-0.009	0.000	0.000	0.000	0.000
447	A	448	MET	0	-0.043	0.019	24.264	0.013	0.013	0.000	0.000	0.000	0.000
448	A	449	HIS	0	0.058	0.011	27.034	0.000	0.000	0.000	0.000	0.000	0.000
449	A	450	GLY	0	0.040	0.035	29.502	0.007	0.007	0.000	0.000	0.000	0.000
450	A	451	GLY	0	0.006	-0.044	28.240	-0.008	-0.008	0.000	0.000	0.000	0.000
451	A	452	LYS	1	0.794	0.911	28.137	0.046	0.046	0.000	0.000	0.000	0.000
452	A	453	ALA	0	0.031	0.008	25.678	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	454	PRO	0	0.006	-0.016	21.887	0.010	0.010	0.000	0.000	0.000	0.000
454	A	455	THR	0	-0.056	-0.058	24.715	0.007	0.007	0.000	0.000	0.000	0.000
455	A	456	ASN	0	-0.033	-0.020	27.557	0.002	0.002	0.000	0.000	0.000	0.000
456	A	457	ASP	-1	-0.814	-0.864	29.162	-0.056	-0.056	0.000	0.000	0.000	0.000
457	A	458	ARG	1	0.824	0.915	30.170	0.048	0.048	0.000	0.000	0.000	0.000
458	A	459	PHE	0	0.007	0.010	24.302	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	460	ASP	-1	-0.862	-0.954	29.578	-0.085	-0.085	0.000	0.000	0.000	0.000
460	A	461	ASP	-1	-0.824	-0.880	26.110	-0.127	-0.127	0.000	0.000	0.000	0.000
461	A	462	LEU	0	-0.022	0.006	28.567	0.004	0.004	0.000	0.000	0.000	0.000
462	A	463	PHE	0	-0.011	-0.022	22.015	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	464	PHE	0	-0.003	-0.014	24.729	0.008	0.008	0.000	0.000	0.000	0.000
464	A	465	TYR	0	0.016	0.036	17.811	-0.016	-0.016	0.000	0.000	0.000	0.000
465	A	466	GLY	0	0.044	0.003	22.867	0.018	0.018	0.000	0.000	0.000	0.000
466	A	467	ILE	0	0.032	-0.003	22.778	-0.017	-0.017	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.925	-0.977	21.311	-0.190	-0.190	0.000	0.000	0.000	0.000
468	A	469	SER	0	0.023	-0.005	24.545	0.002	0.002	0.000	0.000	0.000	0.000
469	A	470	ALA	0	-0.054	-0.004	24.693	0.009	0.009	0.000	0.000	0.000	0.000
470	A	471	LEU	0	0.030	0.016	25.811	-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:2:ALA)