FMO DATABASE

FMODB ID: G6431

Calculation Name: 5GLH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GLH

Chain ID: A

ChEMBL ID:

UniProt ID: P05305

Base Structure: X-ray

Registration Date: 2023-06-26

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	455
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7847054.311058
FMO2-HF: Nuclear repulsion	7664883.402282
FMO2-HF: Total energy	-182170.908776
FMO2-MP2: Total energy	-182698.384306

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:88:PRO)

Summations of interaction energy for fragment #1(A:88:PRO)

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.
-11.012	-3.559	1.271	-3.682	-5.042	-0.015

Interaction energy analysis for fragmet #1(A:88:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.024

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	90	CYS	0	-0.046	-0.016	3.917	-1.881	-0.580	-0.002	-0.726	-0.572	0.002
4	A	91	GLN	0	-0.004	-0.026	6.757	0.121	0.121	0.000	0.000	0.000	0.000
5	A	92	GLY	0	0.048	0.007	10.597	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	93	PRO	0	-0.024	-0.012	9.951	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	94	ILE	0	0.014	0.020	12.927	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	95	GLU	-1	-0.828	-0.890	16.200	0.035	0.035	0.000	0.000	0.000	0.000
9	A	96	ILE	0	0.010	-0.010	17.850	0.013	0.013	0.000	0.000	0.000	0.000
10	A	97	LYS	1	0.866	0.936	19.570	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.774	-0.887	23.600	0.011	0.011	0.000	0.000	0.000	0.000
12	A	99	THR	0	-0.007	-0.006	26.812	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	100	PHE	0	-0.013	-0.008	24.383	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	101	LYS	1	0.817	0.899	22.766	0.003	0.003	0.000	0.000	0.000	0.000
15	A	102	TYR	0	0.009	0.002	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	103	ILE	0	0.007	0.003	30.126	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	104	ASN	0	-0.033	-0.027	28.149	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	105	THR	0	0.094	0.055	30.172	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	106	VAL	0	0.003	0.016	32.055	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	107	VAL	0	-0.025	-0.015	32.949	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	108	SER	0	0.020	-0.004	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	109	CYS	0	-0.050	-0.026	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	110	LEU	0	-0.018	-0.012	37.357	0.000	0.000	0.000	0.000	0.000	0.000
24	A	111	VAL	0	0.001	-0.004	35.547	0.000	0.000	0.000	0.000	0.000	0.000
25	A	112	PHE	0	0.019	0.008	37.115	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	113	VAL	0	0.016	0.006	38.841	0.000	0.000	0.000	0.000	0.000	0.000
27	A	114	LEU	0	-0.001	0.001	42.076	0.000	0.000	0.000	0.000	0.000	0.000
28	A	115	GLY	0	0.073	0.028	41.121	0.000	0.000	0.000	0.000	0.000	0.000
29	A	116	ILE	0	-0.002	0.006	41.225	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	117	ILE	0	0.007	0.019	43.936	0.000	0.000	0.000	0.000	0.000	0.000
31	A	118	GLY	0	0.008	0.003	45.950	0.001	0.001	0.000	0.000	0.000	0.000
32	A	119	ASN	0	-0.021	-0.046	42.728	0.000	0.000	0.000	0.000	0.000	0.000
33	A	120	SER	0	-0.006	-0.003	46.691	0.000	0.000	0.000	0.000	0.000	0.000
34	A	121	THR	0	-0.007	-0.011	49.153	0.001	0.001	0.000	0.000	0.000	0.000
35	A	122	LEU	0	-0.038	-0.010	48.335	0.001	0.001	0.000	0.000	0.000	0.000
36	A	123	LEU	0	0.011	0.000	47.569	0.001	0.001	0.000	0.000	0.000	0.000
37	A	124	TYR	0	0.040	0.031	51.794	0.001	0.001	0.000	0.000	0.000	0.000
38	A	125	ILE	0	-0.042	-0.014	54.456	0.001	0.001	0.000	0.000	0.000	0.000
39	A	126	ILE	0	-0.037	-0.016	52.620	0.000	0.000	0.000	0.000	0.000	0.000
40	A	127	TYR	0	-0.007	-0.009	51.216	0.000	0.000	0.000	0.000	0.000	0.000
41	A	128	LYS	1	0.939	0.993	57.231	0.015	0.015	0.000	0.000	0.000	0.000
42	A	129	ASN	0	-0.026	-0.028	59.431	0.001	0.001	0.000	0.000	0.000	0.000
43	A	130	LYS	1	0.824	0.921	56.252	0.022	0.022	0.000	0.000	0.000	0.000
44	A	131	CYS	0	0.004	0.005	60.905	0.000	0.000	0.000	0.000	0.000	0.000
45	A	132	MET	0	0.043	0.002	63.185	0.000	0.000	0.000	0.000	0.000	0.000
46	A	133	ARG	1	0.905	0.945	57.861	0.023	0.023	0.000	0.000	0.000	0.000
47	A	134	ASN	0	-0.017	0.002	57.826	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	135	GLY	0	0.035	0.015	56.508	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	136	PRO	0	0.034	0.009	53.515	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	137	ASN	0	0.017	0.004	52.748	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	138	ILE	0	0.040	0.016	52.795	0.000	0.000	0.000	0.000	0.000	0.000
52	A	139	LEU	0	0.007	0.021	49.387	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	140	ILE	0	0.017	0.001	48.166	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	141	ALA	0	-0.006	0.001	48.324	0.000	0.000	0.000	0.000	0.000	0.000
55	A	142	SER	0	0.007	0.002	45.577	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	143	LEU	0	-0.004	0.005	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	144	ALA	0	0.037	0.016	43.515	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	145	LEU	0	-0.030	-0.016	44.626	0.000	0.000	0.000	0.000	0.000	0.000
59	A	146	GLY	0	0.024	0.019	41.424	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	147	ASP	-1	-0.741	-0.854	39.745	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	148	LEU	0	-0.042	-0.018	39.962	0.000	0.000	0.000	0.000	0.000	0.000
62	A	149	LEU	0	-0.007	-0.004	38.584	0.000	0.000	0.000	0.000	0.000	0.000
63	A	150	HIS	0	-0.002	-0.017	33.449	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	151	ILE	0	-0.038	-0.016	35.645	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	152	VAL	0	-0.003	-0.014	36.419	0.000	0.000	0.000	0.000	0.000	0.000
66	A	153	ILE	0	-0.038	-0.003	33.339	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	154	ALA	0	-0.013	0.001	31.592	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	155	ILE	0	0.010	0.019	30.943	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	156	PRO	0	0.001	0.000	31.713	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	157	ILE	0	0.014	0.014	28.850	0.001	0.001	0.000	0.000	0.000	0.000
71	A	158	ASN	0	-0.033	-0.029	26.456	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	159	VAL	0	0.041	0.014	27.415	0.000	0.000	0.000	0.000	0.000	0.000
73	A	160	TYR	0	-0.051	-0.044	27.954	0.005	0.005	0.000	0.000	0.000	0.000
74	A	161	LYS	1	0.946	0.970	20.405	0.107	0.107	0.000	0.000	0.000	0.000
75	A	162	LEU	0	-0.066	-0.017	24.354	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	163	LEU	0	-0.043	-0.032	25.506	0.006	0.006	0.000	0.000	0.000	0.000
77	A	164	ALA	0	0.002	0.008	27.088	0.005	0.005	0.000	0.000	0.000	0.000
78	A	165	GLU	-1	-0.916	-0.948	21.074	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	166	ASP	-1	-0.784	-0.875	22.171	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	167	TRP	0	-0.080	-0.056	24.657	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	168	PRO	0	0.029	0.037	26.137	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	169	PHE	0	-0.008	-0.009	29.203	0.001	0.001	0.000	0.000	0.000	0.000
83	A	170	GLY	0	0.090	0.046	29.428	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	171	ALA	0	0.046	0.013	28.827	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	172	GLU	-1	-0.813	-0.916	29.800	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	173	MET	0	0.000	-0.009	31.842	0.000	0.000	0.000	0.000	0.000	0.000
87	A	174	CYS	0	-0.072	0.009	20.835	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	175	LYS	1	0.791	0.874	28.257	0.104	0.104	0.000	0.000	0.000	0.000
89	A	176	LEU	0	-0.009	-0.003	30.180	0.000	0.000	0.000	0.000	0.000	0.000
90	A	177	VAL	0	0.022	0.011	30.204	0.002	0.002	0.000	0.000	0.000	0.000
91	A	178	PRO	0	0.026	0.008	27.345	0.003	0.003	0.000	0.000	0.000	0.000
92	A	179	PHE	0	-0.007	0.002	29.795	0.002	0.002	0.000	0.000	0.000	0.000
93	A	180	ILE	0	0.029	0.007	32.680	0.003	0.003	0.000	0.000	0.000	0.000
94	A	181	GLN	0	0.039	0.038	28.689	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	182	LYS	1	0.861	0.922	26.919	0.102	0.102	0.000	0.000	0.000	0.000
96	A	183	ALA	0	0.019	0.023	33.085	0.002	0.002	0.000	0.000	0.000	0.000
97	A	184	SER	0	-0.062	-0.043	35.470	0.003	0.003	0.000	0.000	0.000	0.000
98	A	185	VAL	0	0.033	0.012	32.560	0.003	0.003	0.000	0.000	0.000	0.000
99	A	186	GLY	0	0.023	0.012	35.805	0.001	0.001	0.000	0.000	0.000	0.000
100	A	187	ILE	0	0.007	0.013	37.476	0.003	0.003	0.000	0.000	0.000	0.000
101	A	188	THR	0	-0.014	0.001	38.223	0.003	0.003	0.000	0.000	0.000	0.000
102	A	189	VAL	0	-0.008	-0.009	35.931	0.003	0.003	0.000	0.000	0.000	0.000
103	A	190	LEU	0	0.025	0.011	39.278	0.002	0.002	0.000	0.000	0.000	0.000
104	A	191	SER	0	-0.028	-0.024	41.857	0.003	0.003	0.000	0.000	0.000	0.000
105	A	192	LEU	0	-0.011	0.002	40.114	0.003	0.003	0.000	0.000	0.000	0.000
106	A	193	CYS	0	-0.008	0.020	41.872	0.001	0.001	0.000	0.000	0.000	0.000
107	A	194	ALA	0	0.033	0.023	44.336	0.002	0.002	0.000	0.000	0.000	0.000
108	A	195	LEU	0	-0.047	-0.019	47.136	0.002	0.002	0.000	0.000	0.000	0.000
109	A	196	SER	0	0.013	-0.016	45.736	0.002	0.002	0.000	0.000	0.000	0.000
110	A	197	ILE	0	0.033	0.020	46.695	0.002	0.002	0.000	0.000	0.000	0.000
111	A	198	ASP	-1	-0.798	-0.873	50.000	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	199	ARG	1	0.737	0.852	51.508	0.026	0.026	0.000	0.000	0.000	0.000
113	A	200	TYR	0	0.034	0.007	51.925	0.001	0.001	0.000	0.000	0.000	0.000
114	A	201	ARG	1	0.785	0.844	52.348	0.031	0.031	0.000	0.000	0.000	0.000
115	A	202	ALA	0	-0.062	-0.031	56.201	0.001	0.001	0.000	0.000	0.000	0.000
116	A	203	VAL	0	-0.060	-0.024	56.742	0.001	0.001	0.000	0.000	0.000	0.000
117	A	204	ALA	0	0.060	0.028	56.922	0.001	0.001	0.000	0.000	0.000	0.000
118	A	205	SER	0	-0.028	-0.001	58.973	0.000	0.000	0.000	0.000	0.000	0.000
119	A	206	TRP	0	-0.086	-0.046	61.764	0.001	0.001	0.000	0.000	0.000	0.000
120	A	217	TRP	0	0.078	0.024	55.001	0.001	0.001	0.000	0.000	0.000	0.000
121	A	218	THR	0	0.028	0.007	53.982	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	219	ALA	0	-0.004	-0.005	52.830	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	220	VAL	0	0.030	0.017	52.131	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	221	GLU	-1	-0.767	-0.847	49.565	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	222	ILE	0	0.002	0.006	48.072	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	223	VAL	0	0.029	0.018	47.232	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	224	LEU	0	0.008	0.008	45.870	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	225	ILE	0	-0.002	-0.001	42.960	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	226	TRP	0	0.008	0.004	42.479	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	227	VAL	0	0.011	0.010	42.109	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	228	VAL	0	0.006	0.000	39.960	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	229	SER	0	-0.034	-0.033	38.312	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	230	VAL	0	-0.009	-0.004	37.163	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	231	VAL	0	-0.006	-0.009	37.128	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	232	LEU	0	-0.028	-0.019	34.958	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	233	ALA	0	0.004	0.022	32.918	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	234	VAL	0	-0.015	-0.009	32.417	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	235	PRO	0	0.001	-0.012	29.466	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	236	GLU	-1	-0.726	-0.821	27.029	-0.128	-0.128	0.000	0.000	0.000	0.000
140	A	237	ALA	0	0.031	0.014	28.692	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	238	ILE	0	-0.058	-0.022	29.301	0.001	0.001	0.000	0.000	0.000	0.000
142	A	239	GLY	0	0.022	0.015	26.087	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	240	PHE	0	-0.026	-0.027	23.604	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	241	ASP	-1	-0.836	-0.910	24.087	-0.103	-0.103	0.000	0.000	0.000	0.000
145	A	242	ILE	0	-0.049	-0.020	23.511	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	243	ILE	0	-0.027	0.003	17.411	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	244	THR	0	-0.016	-0.032	20.041	0.007	0.007	0.000	0.000	0.000	0.000
148	A	245	MET	0	-0.040	-0.017	13.916	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	246	ASP	-1	-0.841	-0.909	15.536	-0.093	-0.093	0.000	0.000	0.000	0.000
150	A	247	TYR	0	-0.001	-0.006	9.976	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	248	LYS	1	0.960	0.978	12.446	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	249	GLY	0	-0.048	-0.040	13.501	0.029	0.029	0.000	0.000	0.000	0.000
153	A	250	SER	0	-0.007	0.008	17.103	0.010	0.010	0.000	0.000	0.000	0.000
154	A	251	TYR	0	0.043	0.045	17.734	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	252	LEU	0	-0.007	-0.002	16.176	0.007	0.007	0.000	0.000	0.000	0.000
156	A	253	ARG	1	0.887	0.919	19.842	0.072	0.072	0.000	0.000	0.000	0.000
157	A	254	ILE	0	-0.014	-0.009	17.365	0.005	0.005	0.000	0.000	0.000	0.000
158	A	256	LEU	0	-0.039	-0.029	17.369	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	257	LEU	0	-0.017	0.000	21.024	0.011	0.011	0.000	0.000	0.000	0.000
160	A	258	HIS	0	0.069	0.034	19.394	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	259	PRO	0	0.025	0.010	15.658	0.008	0.008	0.000	0.000	0.000	0.000
162	A	260	VAL	0	0.000	0.025	18.241	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	261	GLN	0	-0.048	-0.029	20.685	0.030	0.030	0.000	0.000	0.000	0.000
164	A	262	LYS	1	0.997	1.004	24.358	0.103	0.103	0.000	0.000	0.000	0.000
165	A	263	THR	0	-0.033	-0.039	27.011	0.013	0.013	0.000	0.000	0.000	0.000
166	A	264	ALA	0	0.064	0.041	26.527	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	265	PHE	0	0.034	0.015	26.724	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	266	MET	0	0.032	0.015	26.947	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	267	GLN	0	-0.004	-0.003	20.140	0.000	0.000	0.000	0.000	0.000	0.000
170	A	268	PHE	0	0.039	0.021	22.531	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	269	TYR	0	0.006	-0.034	24.029	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	270	ALA	0	-0.033	-0.035	20.891	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	271	THR	0	-0.057	-0.027	18.334	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	272	ALA	0	0.007	0.016	20.578	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	273	LYS	1	0.830	0.916	23.375	0.151	0.151	0.000	0.000	0.000	0.000
176	A	274	ASP	-1	-0.870	-0.947	20.854	-0.159	-0.159	0.000	0.000	0.000	0.000
177	A	275	TRP	0	0.059	0.027	20.850	0.024	0.024	0.000	0.000	0.000	0.000
178	A	276	TRP	0	0.012	0.030	25.801	0.013	0.013	0.000	0.000	0.000	0.000
179	A	277	LEU	0	-0.046	-0.016	25.960	0.010	0.010	0.000	0.000	0.000	0.000
180	A	278	PHE	0	0.065	0.025	26.831	0.009	0.009	0.000	0.000	0.000	0.000
181	A	279	SER	0	-0.014	-0.021	28.873	0.009	0.009	0.000	0.000	0.000	0.000
182	A	280	PHE	0	0.002	-0.012	31.364	0.008	0.008	0.000	0.000	0.000	0.000
183	A	281	TYR	0	-0.009	-0.016	31.683	0.004	0.004	0.000	0.000	0.000	0.000
184	A	282	PHE	0	-0.009	-0.010	31.433	0.004	0.004	0.000	0.000	0.000	0.000
185	A	283	CYS	0	-0.026	-0.015	31.166	0.006	0.006	0.000	0.000	0.000	0.000
186	A	284	LEU	0	0.000	0.016	34.215	0.005	0.005	0.000	0.000	0.000	0.000
187	A	285	PRO	0	0.030	0.000	35.978	0.004	0.004	0.000	0.000	0.000	0.000
188	A	286	LEU	0	-0.007	0.023	34.825	0.005	0.005	0.000	0.000	0.000	0.000
189	A	287	ALA	0	0.020	0.011	38.386	0.004	0.004	0.000	0.000	0.000	0.000
190	A	288	ILE	0	0.001	-0.005	40.086	0.003	0.003	0.000	0.000	0.000	0.000
191	A	289	THR	0	-0.019	-0.027	41.839	0.003	0.003	0.000	0.000	0.000	0.000
192	A	290	ALA	0	0.022	0.006	42.136	0.003	0.003	0.000	0.000	0.000	0.000
193	A	291	PHE	0	0.013	0.023	44.051	0.002	0.002	0.000	0.000	0.000	0.000
194	A	292	PHE	0	0.044	0.004	46.120	0.002	0.002	0.000	0.000	0.000	0.000
195	A	293	TYR	0	-0.039	-0.016	47.113	0.002	0.002	0.000	0.000	0.000	0.000
196	A	294	THR	0	-0.002	0.001	47.094	0.002	0.002	0.000	0.000	0.000	0.000
197	A	295	LEU	0	0.016	0.018	49.745	0.002	0.002	0.000	0.000	0.000	0.000
198	A	296	MET	0	-0.039	-0.005	51.479	0.002	0.002	0.000	0.000	0.000	0.000
199	A	297	THR	0	-0.029	-0.037	51.488	0.002	0.002	0.000	0.000	0.000	0.000
200	A	298	CYS	0	-0.019	-0.009	53.113	0.001	0.001	0.000	0.000	0.000	0.000
201	A	299	GLU	-1	-0.828	-0.900	55.902	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	300	MET	0	-0.071	-0.036	55.566	0.002	0.002	0.000	0.000	0.000	0.000
203	A	301	LEU	0	-0.020	0.002	57.964	0.001	0.001	0.000	0.000	0.000	0.000
204	A	302	ARG	1	0.862	0.922	59.960	0.018	0.018	0.000	0.000	0.000	0.000
205	A	303	LYS	1	0.857	0.907	61.811	0.019	0.019	0.000	0.000	0.000	0.000
206	A	1002	ASN	0	-0.037	-0.008	61.747	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1003	ILE	0	0.026	0.013	64.181	0.001	0.001	0.000	0.000	0.000	0.000
208	A	1004	PHE	0	0.023	0.017	66.127	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1005	GLU	-1	-0.866	-0.929	67.589	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	1006	MET	0	-0.061	-0.006	68.003	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1007	LEU	0	0.025	0.008	69.532	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1008	ARG	1	0.843	0.912	71.432	0.013	0.013	0.000	0.000	0.000	0.000
213	A	1009	ILE	0	-0.045	-0.017	71.884	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1010	ASP	-1	-0.752	-0.843	73.591	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	1011	GLU	-1	-0.813	-0.858	75.460	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	1012	GLY	0	0.005	0.026	76.994	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1013	LEU	0	-0.006	-0.021	74.194	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1014	ARG	1	0.732	0.838	77.895	0.010	0.010	0.000	0.000	0.000	0.000
219	A	1015	LEU	0	0.029	0.013	77.252	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1016	LYS	1	0.904	0.978	80.524	0.009	0.009	0.000	0.000	0.000	0.000
221	A	1017	ILE	0	0.026	0.023	83.629	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1018	TYR	0	-0.016	-0.020	84.980	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1019	LYS	1	0.913	0.965	86.105	0.008	0.008	0.000	0.000	0.000	0.000
224	A	1020	ASP	-1	-0.787	-0.872	82.435	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	1021	THR	0	-0.027	-0.021	83.779	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1022	GLU	-1	-0.919	-0.948	85.182	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	1023	GLY	0	0.014	0.015	87.181	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1024	TYR	0	-0.045	-0.030	85.056	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1025	TYR	0	-0.050	-0.038	85.740	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1026	THR	0	-0.009	-0.013	79.999	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1027	ILE	0	-0.016	-0.001	78.476	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1028	GLY	0	0.028	0.008	76.436	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1029	ILE	0	-0.026	-0.021	72.649	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1030	GLY	0	0.073	0.021	74.690	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1031	HIS	0	-0.050	-0.029	74.248	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1032	LEU	0	-0.022	-0.007	77.075	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1033	LEU	0	0.014	0.004	79.340	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1034	THR	0	0.015	0.006	81.404	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1035	LYS	1	0.986	0.994	84.344	0.009	0.009	0.000	0.000	0.000	0.000
240	A	1036	SER	0	-0.025	-0.008	86.194	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1037	PRO	0	0.109	0.035	89.376	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1038	SER	0	0.021	0.026	92.039	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1039	LEU	0	0.080	0.037	90.747	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1040	ASN	0	0.054	0.021	90.769	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1041	ALA	0	0.043	0.034	88.930	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1042	ALA	0	0.011	0.001	86.387	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1043	LYS	1	0.891	0.932	85.491	0.009	0.009	0.000	0.000	0.000	0.000
248	A	1044	SER	0	0.013	0.003	85.487	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1045	GLU	-1	-0.840	-0.898	82.952	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	1046	LEU	0	-0.008	-0.002	79.964	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1047	ASP	-1	-0.833	-0.927	80.520	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	1048	LYS	1	0.789	0.876	79.630	0.012	0.012	0.000	0.000	0.000	0.000
253	A	1049	ALA	0	-0.035	-0.009	77.514	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1050	ILE	0	-0.028	-0.010	74.771	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1051	GLY	0	0.025	0.031	75.865	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1052	ARG	1	0.825	0.888	76.378	0.014	0.014	0.000	0.000	0.000	0.000
257	A	1053	ASN	0	-0.029	-0.013	78.227	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1054	THR	0	0.004	-0.018	79.910	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1055	ASN	0	-0.035	-0.030	82.549	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1056	GLY	0	0.066	0.052	83.993	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1057	VAL	0	-0.034	-0.019	82.550	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1058	ILE	0	0.006	0.023	76.664	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1059	THR	0	0.045	0.008	74.386	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1060	LYS	1	0.865	0.907	70.075	0.016	0.016	0.000	0.000	0.000	0.000
265	A	1061	ASP	-1	-0.758	-0.859	69.576	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	1062	GLU	-1	-0.797	-0.872	70.880	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	1063	ALA	0	0.017	0.014	72.909	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1064	GLH	0	-0.018	-0.024	68.399	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1065	LYS	1	0.845	0.914	68.078	0.017	0.017	0.000	0.000	0.000	0.000
270	A	1066	LEU	0	-0.005	0.004	69.140	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1067	PHE	0	0.052	0.031	67.431	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1068	ASN	0	-0.023	-0.033	64.841	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1069	GLN	0	0.028	0.023	66.338	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1070	ASP	-1	-0.818	-0.887	68.211	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	1071	VAL	0	-0.036	-0.020	64.458	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1072	ASP	-1	-0.773	-0.880	62.384	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	1073	ALA	0	-0.082	-0.003	65.066	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1074	ALA	0	0.044	0.022	67.949	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1075	VAL	0	-0.024	-0.015	61.240	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1076	ARG	1	0.880	0.915	63.484	0.016	0.016	0.000	0.000	0.000	0.000
281	A	1077	GLY	0	0.083	0.061	64.831	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1078	ILE	0	-0.004	-0.019	63.986	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1079	LEU	0	-0.064	-0.037	59.770	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1080	ARG	1	0.882	0.928	62.185	0.015	0.015	0.000	0.000	0.000	0.000
285	A	1081	ASN	0	0.014	0.015	65.706	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1082	ALA	0	0.072	0.031	65.675	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1083	LYS	1	0.891	0.944	66.252	0.007	0.007	0.000	0.000	0.000	0.000
288	A	1084	LEU	0	-0.054	-0.020	66.783	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1085	LYS	1	0.884	0.937	57.575	0.014	0.014	0.000	0.000	0.000	0.000
290	A	1086	PRO	0	0.051	0.035	60.670	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1087	VAL	0	0.025	0.014	60.963	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1088	TYR	0	0.040	0.013	59.677	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1089	ASP	-1	-0.843	-0.894	57.245	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	1090	SER	0	-0.039	-0.024	57.200	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1091	LEU	0	-0.043	-0.012	58.630	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1092	ASP	-1	-0.739	-0.869	57.546	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	1093	ALA	0	0.007	-0.014	57.251	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1094	VAL	0	0.002	0.010	59.226	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1095	ARG	1	0.845	0.907	61.620	0.008	0.008	0.000	0.000	0.000	0.000
300	A	1096	ARG	1	0.849	0.930	55.671	0.015	0.015	0.000	0.000	0.000	0.000
301	A	1097	ALA	0	0.018	0.012	63.112	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1098	ALA	0	0.009	0.010	65.173	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1099	LEU	0	0.003	-0.004	65.267	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1100	ILE	0	0.001	-0.006	63.790	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1101	ASN	0	-0.021	-0.034	68.213	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1102	MET	0	-0.005	0.003	71.034	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1103	VAL	0	-0.017	-0.016	69.650	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1104	PHE	0	-0.015	-0.014	69.310	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1105	GLN	0	0.015	0.026	73.730	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1106	MET	0	-0.065	-0.026	75.617	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1107	GLY	0	0.083	0.052	74.412	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1108	GLU	-1	-0.883	-0.959	69.781	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	1109	THR	0	-0.007	-0.014	72.591	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1110	GLY	0	0.045	0.033	75.600	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1111	VAL	0	-0.003	-0.003	70.868	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1112	ALA	0	0.011	0.006	72.346	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1113	GLY	0	0.021	0.014	73.332	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1114	PHE	0	-0.031	-0.015	73.570	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1115	THR	0	-0.007	-0.016	72.123	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1116	ASN	0	0.048	0.031	71.616	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1117	SER	0	0.072	0.034	71.317	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1118	LEU	0	-0.024	0.005	68.492	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1119	ARG	1	0.951	0.976	67.111	0.004	0.004	0.000	0.000	0.000	0.000
324	A	1120	MET	0	-0.032	-0.006	66.461	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1121	LEU	0	-0.005	-0.003	65.591	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1122	GLN	0	0.007	0.006	62.158	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	1123	GLN	0	-0.069	-0.039	61.746	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1124	LYS	1	0.869	0.932	57.575	0.009	0.009	0.000	0.000	0.000	0.000
329	A	1125	ARG	1	0.897	0.954	63.074	0.003	0.003	0.000	0.000	0.000	0.000
330	A	1126	TRP	0	0.002	-0.012	60.925	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1127	ASP	-1	-0.743	-0.847	67.256	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	1128	GLU	-1	-0.843	-0.902	69.274	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	1129	ALA	0	0.025	0.000	69.272	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1130	ALA	0	-0.008	-0.006	71.290	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1131	VAL	0	0.028	0.011	72.949	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1132	ASN	0	-0.051	-0.047	74.500	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1133	LEU	0	-0.045	-0.021	71.639	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1134	ALA	0	0.014	0.019	76.103	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1135	LYS	1	0.943	0.980	78.719	0.004	0.004	0.000	0.000	0.000	0.000
340	A	1136	SER	0	-0.027	-0.014	78.854	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1137	ARG	1	0.954	0.952	78.324	0.007	0.007	0.000	0.000	0.000	0.000
342	A	1138	TRP	0	0.020	-0.002	74.033	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1139	TYR	0	0.009	0.002	78.418	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1140	ASN	0	-0.043	-0.028	80.818	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1141	GLN	0	0.067	0.041	83.491	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1142	THR	0	-0.037	-0.007	80.546	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1143	PRO	0	0.071	0.039	80.431	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1144	ASN	0	-0.026	-0.033	79.784	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1145	ARG	1	0.805	0.904	74.467	0.009	0.009	0.000	0.000	0.000	0.000
350	A	1146	ALA	0	0.026	0.021	75.617	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1147	LYS	1	0.939	0.967	75.317	0.006	0.006	0.000	0.000	0.000	0.000
352	A	1148	ARG	1	0.857	0.958	72.919	0.009	0.009	0.000	0.000	0.000	0.000
353	A	1149	VAL	0	0.030	0.029	70.832	0.000	0.000	0.000	0.000	0.000	0.000
354	A	1150	ILE	0	-0.010	-0.007	70.408	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1151	THR	0	-0.017	-0.022	69.926	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1152	THR	0	-0.046	-0.026	65.943	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1153	PHE	0	-0.010	-0.021	66.161	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1154	ARG	1	0.838	0.894	66.552	0.005	0.005	0.000	0.000	0.000	0.000
359	A	1155	THR	0	-0.003	-0.015	65.400	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1156	GLY	0	-0.023	-0.001	62.343	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1157	THR	0	-0.065	-0.055	61.575	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1158	TRP	0	0.066	0.003	60.716	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1159	ASP	-1	-0.817	-0.879	65.411	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	1160	ALA	0	-0.017	0.008	67.959	0.000	0.000	0.000	0.000	0.000	0.000
365	A	1161	TYR	0	-0.064	-0.066	68.818	0.000	0.000	0.000	0.000	0.000	0.000
366	A	311	LEU	0	-0.035	-0.014	64.355	0.000	0.000	0.000	0.000	0.000	0.000
367	A	312	ASN	0	0.052	0.029	68.165	0.000	0.000	0.000	0.000	0.000	0.000
368	A	313	ASP	-1	-0.750	-0.892	65.941	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	314	HIS	0	-0.018	0.001	64.812	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	315	LEU	0	-0.020	-0.012	63.502	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	316	LYS	1	0.892	0.928	62.319	0.009	0.009	0.000	0.000	0.000	0.000
372	A	317	GLN	0	0.051	0.012	59.552	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	318	ARG	1	0.909	0.957	59.128	0.016	0.016	0.000	0.000	0.000	0.000
374	A	319	ARG	1	0.866	0.930	57.930	0.015	0.015	0.000	0.000	0.000	0.000
375	A	320	GLU	-1	-0.743	-0.854	55.723	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	321	VAL	0	-0.046	-0.006	54.436	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	322	ALA	0	-0.020	-0.011	53.164	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	323	LYS	1	0.847	0.890	51.842	0.015	0.015	0.000	0.000	0.000	0.000
379	A	324	THR	0	0.027	0.012	50.145	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	325	VAL	0	-0.010	-0.007	48.785	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	326	PHE	0	0.033	0.007	46.163	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	327	CYS	0	-0.034	-0.015	44.537	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	328	LEU	0	-0.032	-0.004	43.156	0.000	0.000	0.000	0.000	0.000	0.000
384	A	329	VAL	0	0.024	0.010	40.053	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	330	LEU	0	-0.002	0.005	39.441	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	331	VAL	0	-0.008	-0.005	38.610	0.000	0.000	0.000	0.000	0.000	0.000
387	A	332	PHE	0	0.027	0.022	34.829	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	333	ALA	0	0.001	-0.009	35.216	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	334	LEU	0	-0.005	-0.015	33.602	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	335	CYS	0	-0.077	-0.027	32.915	0.000	0.000	0.000	0.000	0.000	0.000
391	A	336	TRP	0	0.023	-0.001	30.569	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	337	LEU	0	0.009	0.030	28.369	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	338	PRO	0	-0.002	-0.005	26.923	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	339	LEU	0	0.020	0.013	24.874	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	340	HIS	0	-0.022	-0.015	24.558	-0.014	-0.014	0.000	0.000	0.000	0.000
396	A	341	LEU	0	0.005	0.009	23.208	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	342	ALA	0	0.039	0.026	20.915	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	343	ARG	1	0.746	0.836	19.507	0.121	0.121	0.000	0.000	0.000	0.000
399	A	344	ILE	0	0.014	0.001	19.569	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	345	LEU	0	0.018	0.016	18.006	-0.017	-0.017	0.000	0.000	0.000	0.000
401	A	346	LYS	1	0.967	0.982	15.013	0.249	0.249	0.000	0.000	0.000	0.000
402	A	347	LEU	0	-0.062	-0.041	14.686	-0.052	-0.052	0.000	0.000	0.000	0.000
403	A	348	THR	0	-0.050	-0.026	16.648	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	349	LEU	0	-0.002	-0.007	13.566	0.001	0.001	0.000	0.000	0.000	0.000
405	A	350	TYR	0	-0.020	-0.006	7.589	-0.078	-0.078	0.000	0.000	0.000	0.000
406	A	351	ASN	0	0.024	0.013	7.414	-0.300	-0.300	0.000	0.000	0.000	0.000
407	A	352	GLN	0	-0.021	-0.032	5.641	-0.089	-0.089	0.000	0.000	0.000	0.000
408	A	353	ASN	0	-0.060	-0.036	3.098	-2.095	-1.129	0.053	-0.297	-0.723	-0.001
409	A	354	ASP	-1	-0.790	-0.877	2.627	-4.416	-1.946	0.715	-1.501	-1.684	-0.019
410	A	355	PRO	0	-0.017	-0.015	3.354	-1.876	-0.501	0.114	-0.564	-0.925	0.005
411	A	356	ASN	0	-0.025	-0.017	4.153	-0.879	-0.788	0.001	-0.030	-0.063	0.000
412	A	357	ARG	1	0.840	0.929	2.797	0.059	1.309	0.390	-0.564	-1.075	-0.002
413	A	359	GLU	-1	-0.778	-0.852	9.609	0.263	0.263	0.000	0.000	0.000	0.000
414	A	360	LEU	0	0.000	0.009	11.243	-0.029	-0.029	0.000	0.000	0.000	0.000
415	A	361	LEU	0	-0.016	-0.017	9.631	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	362	SER	0	-0.006	-0.021	13.205	0.011	0.011	0.000	0.000	0.000	0.000
417	A	363	PHE	0	-0.008	-0.006	15.557	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	364	LEU	0	-0.010	-0.011	14.581	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	365	LEU	0	0.020	0.024	15.850	0.001	0.001	0.000	0.000	0.000	0.000
420	A	366	VAL	0	0.011	0.007	18.941	0.004	0.004	0.000	0.000	0.000	0.000
421	A	367	LEU	0	-0.019	-0.007	21.009	0.001	0.001	0.000	0.000	0.000	0.000
422	A	368	ASP	-1	-0.772	-0.852	20.130	-0.128	-0.128	0.000	0.000	0.000	0.000
423	A	369	TYR	0	-0.022	-0.012	22.299	0.001	0.001	0.000	0.000	0.000	0.000
424	A	370	ILE	0	-0.007	0.013	25.227	0.006	0.006	0.000	0.000	0.000	0.000
425	A	371	GLY	0	0.016	0.002	25.882	0.002	0.002	0.000	0.000	0.000	0.000
426	A	372	ILE	0	0.007	-0.003	26.886	0.001	0.001	0.000	0.000	0.000	0.000
427	A	373	ASN	0	-0.008	0.004	28.696	0.006	0.006	0.000	0.000	0.000	0.000
428	A	374	MET	0	-0.015	-0.005	30.573	0.003	0.003	0.000	0.000	0.000	0.000
429	A	375	ALA	0	0.036	0.016	30.668	0.002	0.002	0.000	0.000	0.000	0.000
430	A	376	SER	0	-0.027	-0.032	32.409	0.001	0.001	0.000	0.000	0.000	0.000
431	A	377	LEU	0	-0.003	-0.004	34.660	0.003	0.003	0.000	0.000	0.000	0.000
432	A	378	ASN	0	0.037	0.009	36.064	0.003	0.003	0.000	0.000	0.000	0.000
433	A	379	SER	0	-0.047	-0.034	37.579	0.001	0.001	0.000	0.000	0.000	0.000
434	A	380	CYS	0	-0.015	0.005	39.138	0.002	0.002	0.000	0.000	0.000	0.000
435	A	381	ALA	0	-0.016	0.005	40.519	0.002	0.002	0.000	0.000	0.000	0.000
436	A	382	ASN	0	0.005	-0.016	41.722	0.003	0.003	0.000	0.000	0.000	0.000
437	A	383	PRO	0	-0.014	-0.012	43.992	0.002	0.002	0.000	0.000	0.000	0.000
438	A	384	ILE	0	0.020	0.021	43.976	0.002	0.002	0.000	0.000	0.000	0.000
439	A	385	ALA	0	0.041	0.015	45.219	0.002	0.002	0.000	0.000	0.000	0.000
440	A	386	LEU	0	0.002	0.000	47.256	0.001	0.001	0.000	0.000	0.000	0.000
441	A	387	TYR	0	-0.029	-0.019	49.765	0.001	0.001	0.000	0.000	0.000	0.000
442	A	388	LEU	0	-0.030	-0.015	48.977	0.001	0.001	0.000	0.000	0.000	0.000
443	A	389	VAL	0	0.020	0.021	49.410	0.001	0.001	0.000	0.000	0.000	0.000
444	A	390	SER	0	-0.037	-0.016	52.458	0.001	0.001	0.000	0.000	0.000	0.000
445	A	391	LYS	1	0.884	0.952	54.980	0.014	0.014	0.000	0.000	0.000	0.000
446	A	392	ARG	1	0.956	0.970	57.498	0.016	0.016	0.000	0.000	0.000	0.000
447	A	393	PHE	0	0.041	0.001	54.176	0.000	0.000	0.000	0.000	0.000	0.000
448	A	394	LYS	1	0.985	1.018	54.490	0.011	0.011	0.000	0.000	0.000	0.000
449	A	395	ASN	0	0.038	0.013	56.373	0.000	0.000	0.000	0.000	0.000	0.000
450	A	396	ALA	0	-0.025	0.007	57.423	0.000	0.000	0.000	0.000	0.000	0.000
451	A	397	PHE	0	0.050	0.006	50.219	0.000	0.000	0.000	0.000	0.000	0.000
452	A	398	LYS	1	0.890	0.945	56.045	0.009	0.009	0.000	0.000	0.000	0.000
453	A	399	SER	0	-0.063	-0.058	58.371	0.001	0.001	0.000	0.000	0.000	0.000
454	A	400	ALA	0	-0.033	0.016	56.799	0.000	0.000	0.000	0.000	0.000	0.000
455	A	401	LEU	0	0.045	0.029	56.113	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:88:PRO)