FMO DATABASE

FMODB ID: ZY1MN

Calculation Name: 2I5K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5K

Chain ID: A

ChEMBL ID:

UniProt ID: P32861

Base Structure: X-ray

Registration Date: 2023-06-19

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	470
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8896140.700123
FMO2-HF: Nuclear repulsion	8712776.280402
FMO2-HF: Total energy	-183364.419721
FMO2-MP2: Total energy	-183905.943776

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:22:VAL)

Summations of interaction energy for fragment #1(A:22:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.184	0.623	0.133	-1.485	-2.453	0.001

Interaction energy analysis for fragmet #1(A:22:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.013

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	24	ALA	0	0.018	0.016	3.047	-3.216	-1.036	0.029	-0.939	-1.270	0.003
4	A	25	SER	0	0.022	0.000	3.189	-1.212	-0.237	0.101	-0.361	-0.714	-0.002
5	A	26	GLN	0	-0.027	-0.028	3.650	0.123	0.641	0.003	-0.158	-0.363	0.000
6	A	27	MET	0	0.035	0.038	5.448	0.224	0.224	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.844	0.894	8.135	0.249	0.249	0.000	0.000	0.000	0.000
8	A	29	ASN	0	0.006	0.008	8.445	0.164	0.164	0.000	0.000	0.000	0.000
9	A	30	ALA	0	0.004	0.004	9.489	0.079	0.079	0.000	0.000	0.000	0.000
10	A	31	LEU	0	0.014	-0.001	11.201	0.047	0.047	0.000	0.000	0.000	0.000
11	A	32	ASN	0	-0.022	0.002	13.354	0.006	0.006	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.795	0.898	13.014	0.322	0.322	0.000	0.000	0.000	0.000
13	A	34	LEU	0	-0.006	-0.007	16.856	0.024	0.024	0.000	0.000	0.000	0.000
14	A	35	ALA	0	-0.053	-0.051	20.620	0.000	0.000	0.000	0.000	0.000	0.000
15	A	44	ALA	0	0.043	0.019	27.644	0.001	0.001	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.884	0.933	29.659	0.032	0.032	0.000	0.000	0.000	0.000
17	A	46	ALA	0	0.077	0.048	29.214	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	47	LYS	1	0.811	0.898	22.244	0.075	0.075	0.000	0.000	0.000	0.000
19	A	48	PHE	0	0.122	0.052	21.220	0.003	0.003	0.000	0.000	0.000	0.000
20	A	49	GLU	-1	-0.757	-0.893	19.090	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	50	ASN	0	-0.048	-0.018	19.062	0.010	0.010	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.818	-0.898	20.399	0.033	0.033	0.000	0.000	0.000	0.000
23	A	52	LEU	0	-0.006	-0.004	16.850	0.020	0.020	0.000	0.000	0.000	0.000
24	A	53	ASP	-1	-0.809	-0.885	14.169	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	54	SER	0	0.025	0.025	15.183	0.031	0.031	0.000	0.000	0.000	0.000
26	A	55	PHE	0	0.032	0.003	13.370	0.039	0.039	0.000	0.000	0.000	0.000
27	A	56	PHE	0	-0.012	-0.018	7.592	0.048	0.048	0.000	0.000	0.000	0.000
28	A	57	THR	0	-0.009	-0.011	11.270	0.073	0.073	0.000	0.000	0.000	0.000
29	A	58	LEU	0	0.056	0.033	12.962	0.067	0.067	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.012	-0.015	7.741	0.094	0.094	0.000	0.000	0.000	0.000
31	A	60	ARG	1	0.854	0.934	7.523	0.078	0.078	0.000	0.000	0.000	0.000
32	A	61	ARG	1	0.750	0.842	9.112	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	62	TYR	0	0.032	0.007	11.580	0.081	0.081	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.028	-0.016	4.344	0.028	0.162	0.000	-0.027	-0.106	0.000
35	A	64	VAL	0	0.003	0.005	8.973	0.143	0.143	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.808	-0.890	10.586	0.312	0.312	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.879	0.951	9.950	-0.871	-0.871	0.000	0.000	0.000	0.000
38	A	67	SER	0	-0.038	-0.021	10.056	0.022	0.022	0.000	0.000	0.000	0.000
39	A	68	SER	0	-0.036	-0.015	12.169	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	69	ARG	1	0.863	0.913	15.648	-0.214	-0.214	0.000	0.000	0.000	0.000
41	A	70	THR	0	0.029	0.015	16.663	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	71	THR	0	-0.109	-0.075	19.505	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.008	0.017	23.311	0.002	0.002	0.000	0.000	0.000	0.000
44	A	73	GLU	-1	-0.808	-0.883	25.836	0.145	0.145	0.000	0.000	0.000	0.000
45	A	74	TRP	0	0.066	0.013	27.944	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.890	-0.947	31.278	0.113	0.113	0.000	0.000	0.000	0.000
47	A	76	LYS	1	0.807	0.905	28.716	-0.130	-0.130	0.000	0.000	0.000	0.000
48	A	77	ILE	0	-0.072	-0.033	31.826	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	78	LYS	1	0.847	0.922	34.141	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	79	SER	0	0.004	0.001	37.457	0.002	0.002	0.000	0.000	0.000	0.000
51	A	80	PRO	0	-0.041	-0.012	38.751	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	81	ASN	0	-0.026	-0.022	40.334	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	82	PRO	0	0.004	-0.016	43.309	0.001	0.001	0.000	0.000	0.000	0.000
54	A	83	ASP	-1	-0.894	-0.942	43.065	0.046	0.046	0.000	0.000	0.000	0.000
55	A	84	GLU	-1	-0.830	-0.917	37.942	0.070	0.070	0.000	0.000	0.000	0.000
56	A	85	VAL	0	-0.055	-0.041	40.023	0.004	0.004	0.000	0.000	0.000	0.000
57	A	86	VAL	0	0.044	0.047	42.477	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.882	0.922	45.793	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	88	TYR	0	0.008	-0.024	48.518	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.858	-0.936	50.192	0.039	0.039	0.000	0.000	0.000	0.000
61	A	90	ILE	0	-0.026	0.002	49.722	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	91	ILE	0	0.038	0.023	47.052	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.094	-0.043	51.664	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	93	GLN	0	-0.050	-0.026	54.617	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	94	GLN	0	0.030	-0.004	50.014	0.000	0.000	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.024	-0.016	53.588	0.000	0.000	0.000	0.000	0.000	0.000
67	A	96	GLU	-1	-0.867	-0.921	54.653	0.027	0.027	0.000	0.000	0.000	0.000
68	A	97	ASN	0	-0.024	0.004	53.250	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	98	VAL	0	0.086	0.047	53.478	0.001	0.001	0.000	0.000	0.000	0.000
70	A	99	SER	0	-0.035	-0.032	53.913	0.000	0.000	0.000	0.000	0.000	0.000
71	A	100	ASN	0	0.006	-0.001	49.577	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	101	LEU	0	0.043	0.024	49.174	0.001	0.001	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.069	-0.046	49.194	0.000	0.000	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.872	0.932	46.055	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	104	LEU	0	0.014	0.019	44.012	0.002	0.002	0.000	0.000	0.000	0.000
76	A	105	ALA	0	0.018	0.005	41.572	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	106	VAL	0	0.016	0.013	42.369	0.002	0.002	0.000	0.000	0.000	0.000
78	A	107	LEU	0	0.005	0.003	35.569	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	108	LYS	1	0.852	0.913	39.045	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	109	LEU	0	-0.011	-0.008	32.560	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	110	ASN	0	0.014	0.001	35.123	0.002	0.002	0.000	0.000	0.000	0.000
82	A	111	GLY	0	0.064	0.057	31.988	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	112	GLY	0	0.001	0.014	32.053	0.003	0.003	0.000	0.000	0.000	0.000
84	A	113	LEU	0	0.051	0.022	32.251	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	114	GLY	0	0.023	-0.005	35.464	0.003	0.003	0.000	0.000	0.000	0.000
86	A	115	THR	0	0.032	0.020	34.035	0.000	0.000	0.000	0.000	0.000	0.000
87	A	116	SER	0	-0.020	0.003	35.396	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	117	MET	0	0.007	0.008	37.272	0.001	0.001	0.000	0.000	0.000	0.000
89	A	118	GLY	0	-0.018	-0.021	39.913	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	119	CYS	0	-0.013	0.014	41.310	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	120	VAL	0	0.042	0.005	38.066	0.002	0.002	0.000	0.000	0.000	0.000
92	A	121	GLY	0	0.075	0.057	38.132	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	122	PRO	0	0.040	0.008	37.519	0.004	0.004	0.000	0.000	0.000	0.000
94	A	123	LYS	1	0.773	0.863	37.627	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	124	SER	0	-0.033	-0.034	39.494	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	125	VAL	0	0.039	0.007	41.925	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.030	-0.011	41.394	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.839	-0.906	45.243	0.027	0.027	0.000	0.000	0.000	0.000
99	A	128	VAL	0	-0.030	-0.024	47.041	0.001	0.001	0.000	0.000	0.000	0.000
100	A	129	ARG	1	0.814	0.867	49.210	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	130	GLU	-1	-0.836	-0.897	52.898	0.023	0.023	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.010	0.012	54.193	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	132	ASN	0	-0.046	-0.011	51.528	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	133	THR	0	-0.007	-0.018	46.482	0.002	0.002	0.000	0.000	0.000	0.000
105	A	134	PHE	0	0.021	-0.011	44.096	0.000	0.000	0.000	0.000	0.000	0.000
106	A	135	LEU	0	0.026	0.024	42.395	0.000	0.000	0.000	0.000	0.000	0.000
107	A	136	ASP	-1	-0.726	-0.799	45.844	0.023	0.023	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.028	-0.006	48.563	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	138	SER	0	-0.017	-0.016	45.633	0.000	0.000	0.000	0.000	0.000	0.000
110	A	139	VAL	0	0.025	0.007	47.369	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.905	0.933	49.342	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	141	GLN	0	-0.027	-0.009	48.306	0.000	0.000	0.000	0.000	0.000	0.000
113	A	142	ILE	0	0.004	0.003	47.221	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	143	GLU	-1	-0.757	-0.846	50.575	0.017	0.017	0.000	0.000	0.000	0.000
115	A	144	TYR	0	-0.058	-0.020	53.331	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	145	LEU	0	0.016	0.007	50.100	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.024	-0.004	50.874	0.000	0.000	0.000	0.000	0.000	0.000
118	A	147	ARG	1	0.833	0.890	54.663	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	148	GLN	0	-0.032	-0.010	57.744	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	149	TYR	0	-0.030	-0.029	54.834	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	ASP	-1	-0.901	-0.925	57.552	0.015	0.015	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.040	-0.012	53.202	0.000	0.000	0.000	0.000	0.000	0.000
123	A	152	ASP	-1	-0.819	-0.921	50.767	0.016	0.016	0.000	0.000	0.000	0.000
124	A	153	VAL	0	0.032	0.022	46.938	0.000	0.000	0.000	0.000	0.000	0.000
125	A	154	PRO	0	-0.044	-0.012	44.045	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	155	LEU	0	-0.028	-0.008	43.392	0.002	0.002	0.000	0.000	0.000	0.000
127	A	156	LEU	0	0.011	0.005	38.338	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	157	LEU	0	-0.029	-0.017	38.610	0.003	0.003	0.000	0.000	0.000	0.000
129	A	158	MET	0	0.027	0.038	30.455	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	ASN	0	-0.019	-0.032	34.146	0.006	0.006	0.000	0.000	0.000	0.000
131	A	160	SER	0	0.071	0.023	29.591	0.002	0.002	0.000	0.000	0.000	0.000
132	A	161	PHE	0	0.044	0.020	25.802	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	162	ASN	0	-0.059	-0.022	28.523	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	163	THR	0	-0.049	-0.052	32.444	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	164	ASP	-1	-0.797	-0.869	34.115	0.021	0.021	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.899	0.936	36.120	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.845	-0.922	38.094	0.020	0.020	0.000	0.000	0.000	0.000
138	A	167	THR	0	-0.042	-0.031	38.695	0.001	0.001	0.000	0.000	0.000	0.000
139	A	168	GLU	-1	-0.835	-0.897	39.694	0.010	0.010	0.000	0.000	0.000	0.000
140	A	169	HIS	0	0.009	0.001	41.620	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.035	0.001	43.885	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	171	ILE	0	0.030	-0.001	41.785	0.000	0.000	0.000	0.000	0.000	0.000
143	A	172	LYS	1	0.844	0.901	44.250	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	173	LYS	1	0.826	0.923	48.334	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.044	-0.052	46.707	0.000	0.000	0.000	0.000	0.000	0.000
146	A	175	SER	0	-0.004	-0.016	51.067	0.000	0.000	0.000	0.000	0.000	0.000
147	A	176	ALA	0	-0.046	-0.022	52.651	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	ASN	0	-0.021	-0.001	52.646	0.000	0.000	0.000	0.000	0.000	0.000
149	A	178	ARG	1	0.820	0.893	51.762	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	179	ILE	0	-0.002	-0.026	47.747	0.001	0.001	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.850	0.936	46.093	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	181	ILE	0	-0.003	-0.004	43.972	0.001	0.001	0.000	0.000	0.000	0.000
153	A	182	ARG	1	0.821	0.901	40.989	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	183	SER	0	-0.001	-0.013	38.267	0.002	0.002	0.000	0.000	0.000	0.000
155	A	184	PHE	0	0.014	0.019	31.918	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	185	ASN	0	-0.021	-0.020	30.778	0.008	0.008	0.000	0.000	0.000	0.000
157	A	186	GLN	0	-0.078	-0.068	26.690	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.027	-0.036	23.051	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.791	0.880	24.183	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	189	PHE	0	0.027	0.008	19.030	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	190	PRO	0	-0.007	0.012	16.428	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	191	ARG	1	0.818	0.886	17.176	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	192	VAL	0	-0.018	-0.003	11.169	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	193	TYR	0	0.040	0.029	12.973	0.025	0.025	0.000	0.000	0.000	0.000
165	A	194	LYS	1	0.822	0.892	12.253	-0.175	-0.175	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.921	-0.967	11.476	0.278	0.278	0.000	0.000	0.000	0.000
167	A	196	SER	0	0.007	-0.024	9.746	0.063	0.063	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.077	-0.030	6.706	0.052	0.052	0.000	0.000	0.000	0.000
169	A	198	LEU	0	0.014	0.030	8.617	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	199	PRO	0	-0.014	-0.027	10.463	0.047	0.047	0.000	0.000	0.000	0.000
171	A	200	VAL	0	-0.022	-0.002	13.672	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	201	PRO	0	-0.045	0.000	16.773	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	202	THR	0	-0.055	-0.044	16.537	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	203	GLU	-1	-0.867	-0.898	18.196	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	204	TYR	0	-0.016	-0.021	21.512	0.012	0.012	0.000	0.000	0.000	0.000
176	A	205	ASP	-1	-0.826	-0.921	23.713	0.012	0.012	0.000	0.000	0.000	0.000
177	A	206	SER	0	0.012	0.005	21.407	0.000	0.000	0.000	0.000	0.000	0.000
178	A	207	PRO	0	0.058	0.033	22.534	0.004	0.004	0.000	0.000	0.000	0.000
179	A	208	LEU	0	0.025	0.021	24.366	0.005	0.005	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.902	-0.955	24.433	0.042	0.042	0.000	0.000	0.000	0.000
181	A	210	ALA	0	-0.001	0.005	20.281	0.016	0.016	0.000	0.000	0.000	0.000
182	A	211	TRP	0	-0.011	0.005	20.374	0.010	0.010	0.000	0.000	0.000	0.000
183	A	212	TYR	0	-0.099	-0.081	18.588	0.010	0.010	0.000	0.000	0.000	0.000
184	A	213	PRO	0	0.031	0.032	23.462	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	214	PRO	0	0.010	0.024	21.278	0.011	0.011	0.000	0.000	0.000	0.000
186	A	215	GLY	0	0.035	0.005	23.167	0.010	0.010	0.000	0.000	0.000	0.000
187	A	216	HIS	0	-0.030	-0.047	26.135	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	217	GLY	0	-0.005	-0.016	25.719	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	218	ASP	-1	-0.713	-0.820	24.434	0.071	0.071	0.000	0.000	0.000	0.000
190	A	219	LEU	0	0.007	0.016	25.867	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	220	PHE	0	-0.012	-0.010	27.134	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	221	GLU	-1	-0.784	-0.910	23.212	0.069	0.069	0.000	0.000	0.000	0.000
193	A	222	SER	0	-0.011	-0.017	26.614	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	223	LEU	0	-0.021	0.003	28.714	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	224	HIS	0	-0.020	-0.010	27.300	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	225	VAL	0	-0.016	-0.006	25.949	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	226	SER	0	-0.082	-0.059	29.369	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	227	GLY	0	0.019	0.016	32.703	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.792	-0.901	34.688	0.020	0.020	0.000	0.000	0.000	0.000
200	A	229	LEU	0	-0.029	0.003	31.977	0.000	0.000	0.000	0.000	0.000	0.000
201	A	230	ASP	-1	-0.825	-0.916	34.382	0.017	0.017	0.000	0.000	0.000	0.000
202	A	231	ALA	0	0.003	0.002	37.269	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	232	LEU	0	-0.037	-0.018	38.183	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	233	ILE	0	0.010	0.012	37.038	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	234	ALA	0	-0.016	-0.007	41.127	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	235	GLN	0	-0.076	-0.030	42.905	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	GLY	0	0.013	0.010	45.022	0.000	0.000	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.751	0.876	42.536	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.808	-0.893	41.808	0.026	0.026	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.008	-0.003	40.717	0.002	0.002	0.000	0.000	0.000	0.000
211	A	240	LEU	0	0.004	0.006	36.219	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	241	PHE	0	-0.030	-0.005	39.841	0.002	0.002	0.000	0.000	0.000	0.000
213	A	242	VAL	0	0.025	0.018	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	243	SER	0	0.063	0.042	38.123	0.001	0.001	0.000	0.000	0.000	0.000
215	A	244	ASN	0	0.021	0.009	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.040	0.033	37.475	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.831	-0.885	38.848	0.057	0.057	0.000	0.000	0.000	0.000
218	A	247	ASN	0	-0.012	-0.014	40.848	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	248	LEU	0	0.014	-0.007	42.445	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	249	GLY	0	0.022	0.021	45.517	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.041	-0.004	42.886	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	THR	0	-0.006	-0.012	44.832	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	252	VAL	0	0.027	0.006	46.490	0.002	0.002	0.000	0.000	0.000	0.000
224	A	253	ASP	-1	-0.811	-0.884	47.581	0.034	0.034	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.043	0.010	48.716	0.001	0.001	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.844	0.931	51.110	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	256	ILE	0	-0.017	-0.008	44.802	0.000	0.000	0.000	0.000	0.000	0.000
228	A	257	LEU	0	-0.029	-0.001	45.755	0.001	0.001	0.000	0.000	0.000	0.000
229	A	258	ASN	0	-0.050	-0.046	47.354	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	259	HIS	0	0.092	0.041	44.949	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	260	MET	0	-0.028	-0.002	42.186	0.001	0.001	0.000	0.000	0.000	0.000
232	A	261	ILE	0	-0.066	-0.032	44.627	0.000	0.000	0.000	0.000	0.000	0.000
233	A	262	GLU	-1	-0.859	-0.901	46.872	0.029	0.029	0.000	0.000	0.000	0.000
234	A	263	THR	0	-0.033	-0.035	44.687	0.000	0.000	0.000	0.000	0.000	0.000
235	A	264	GLY	0	-0.028	-0.002	44.093	0.001	0.001	0.000	0.000	0.000	0.000
236	A	265	ALA	0	-0.018	0.006	40.451	0.001	0.001	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.816	-0.897	36.566	0.042	0.042	0.000	0.000	0.000	0.000
238	A	267	TYR	0	0.015	-0.028	31.899	0.001	0.001	0.000	0.000	0.000	0.000
239	A	268	ILE	0	0.014	0.021	37.057	0.001	0.001	0.000	0.000	0.000	0.000
240	A	269	MET	0	-0.027	0.011	33.017	0.001	0.001	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.714	-0.832	38.037	0.046	0.046	0.000	0.000	0.000	0.000
242	A	271	LEU	0	-0.037	0.001	37.655	0.005	0.005	0.000	0.000	0.000	0.000
243	A	272	THR	0	0.004	-0.010	41.288	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	273	ASP	-1	-0.867	-0.933	42.506	0.056	0.056	0.000	0.000	0.000	0.000
245	A	274	LYS	1	0.789	0.901	36.615	-0.089	-0.089	0.000	0.000	0.000	0.000
246	A	275	THR	0	-0.076	-0.081	42.794	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	276	ARG	1	0.967	0.964	42.582	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	277	ALA	0	-0.016	0.009	42.197	0.003	0.003	0.000	0.000	0.000	0.000
249	A	278	ASP	-1	-0.750	-0.822	39.025	0.067	0.067	0.000	0.000	0.000	0.000
250	A	279	VAL	0	0.041	0.015	37.453	0.004	0.004	0.000	0.000	0.000	0.000
251	A	280	LYS	1	0.915	0.956	32.987	-0.093	-0.093	0.000	0.000	0.000	0.000
252	A	281	GLY	0	0.015	0.032	33.432	0.006	0.006	0.000	0.000	0.000	0.000
253	A	282	GLY	0	0.065	0.042	32.469	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	283	THR	0	-0.094	-0.071	33.301	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	284	LEU	0	0.034	0.026	33.702	0.007	0.007	0.000	0.000	0.000	0.000
256	A	285	ILE	0	-0.018	-0.009	31.637	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	286	SER	0	0.102	0.066	34.418	0.003	0.003	0.000	0.000	0.000	0.000
258	A	287	TYR	0	-0.091	-0.068	27.839	0.004	0.004	0.000	0.000	0.000	0.000
259	A	288	ASP	-1	-0.795	-0.884	28.678	0.120	0.120	0.000	0.000	0.000	0.000
260	A	289	GLY	0	0.006	0.002	31.036	0.001	0.001	0.000	0.000	0.000	0.000
261	A	290	GLN	0	0.007	0.013	28.398	0.004	0.004	0.000	0.000	0.000	0.000
262	A	291	VAL	0	0.044	0.030	32.908	0.005	0.005	0.000	0.000	0.000	0.000
263	A	292	ARG	1	0.859	0.918	26.889	-0.118	-0.118	0.000	0.000	0.000	0.000
264	A	293	LEU	0	-0.029	0.002	29.470	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	294	LEU	0	-0.029	-0.006	28.808	0.011	0.011	0.000	0.000	0.000	0.000
266	A	295	GLU	-1	-0.792	-0.929	27.565	0.111	0.111	0.000	0.000	0.000	0.000
267	A	296	VAL	0	-0.040	-0.037	28.515	0.007	0.007	0.000	0.000	0.000	0.000
268	A	297	ALA	0	-0.019	0.001	23.722	0.004	0.004	0.000	0.000	0.000	0.000
269	A	298	GLN	0	0.062	0.022	22.282	0.001	0.001	0.000	0.000	0.000	0.000
270	A	299	VAL	0	0.009	0.026	25.661	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	300	PRO	0	0.006	-0.001	26.426	0.011	0.011	0.000	0.000	0.000	0.000
272	A	301	LYS	1	0.871	0.931	23.733	-0.227	-0.227	0.000	0.000	0.000	0.000
273	A	302	GLU	-1	-0.855	-0.937	27.957	0.150	0.150	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.880	0.949	30.587	-0.131	-0.131	0.000	0.000	0.000	0.000
275	A	304	ILE	0	0.031	0.018	28.513	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.955	-1.001	33.034	0.096	0.096	0.000	0.000	0.000	0.000
277	A	306	GLU	-1	-0.787	-0.877	36.038	0.088	0.088	0.000	0.000	0.000	0.000
278	A	307	PHE	0	-0.008	-0.010	33.567	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	308	LYS	1	0.908	0.961	35.413	-0.101	-0.101	0.000	0.000	0.000	0.000
280	A	309	ASN	0	0.035	0.029	38.025	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	310	ILE	0	0.013	-0.009	41.098	0.000	0.000	0.000	0.000	0.000	0.000
282	A	311	ARG	1	0.891	0.939	42.615	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	312	LYS	1	0.850	0.932	39.488	-0.082	-0.082	0.000	0.000	0.000	0.000
284	A	313	PHE	0	0.011	0.012	36.286	0.001	0.001	0.000	0.000	0.000	0.000
285	A	314	THR	0	0.062	0.023	40.249	0.001	0.001	0.000	0.000	0.000	0.000
286	A	315	ASN	0	0.040	0.039	39.841	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	316	PHE	0	-0.087	-0.028	37.230	0.005	0.005	0.000	0.000	0.000	0.000
288	A	317	ASN	0	0.105	0.031	33.054	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	318	THR	0	-0.096	-0.058	36.657	0.001	0.001	0.000	0.000	0.000	0.000
290	A	319	ASN	0	-0.020	-0.016	33.388	0.004	0.004	0.000	0.000	0.000	0.000
291	A	320	ASN	0	0.005	0.011	36.499	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	321	LEU	0	-0.058	-0.032	33.549	0.002	0.002	0.000	0.000	0.000	0.000
293	A	322	TRP	0	0.019	0.007	37.770	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	323	ILE	0	-0.001	-0.003	33.562	0.003	0.003	0.000	0.000	0.000	0.000
295	A	324	ASN	0	0.037	0.030	37.384	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	325	LEU	0	0.029	0.000	36.207	0.002	0.002	0.000	0.000	0.000	0.000
297	A	326	LYS	1	0.894	0.926	35.645	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	327	ALA	0	-0.001	0.015	34.586	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	328	VAL	0	0.001	-0.003	30.942	0.003	0.003	0.000	0.000	0.000	0.000
300	A	329	LYS	1	0.799	0.910	30.714	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	330	ARG	1	0.819	0.883	30.776	-0.043	-0.043	0.000	0.000	0.000	0.000
302	A	331	LEU	0	-0.017	0.009	28.245	0.000	0.000	0.000	0.000	0.000	0.000
303	A	332	ILE	0	0.014	0.015	26.060	0.006	0.006	0.000	0.000	0.000	0.000
304	A	333	GLU	-1	-0.826	-0.919	25.853	0.019	0.019	0.000	0.000	0.000	0.000
305	A	334	SER	0	-0.084	-0.056	26.540	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	335	SER	0	-0.093	-0.056	21.291	0.003	0.003	0.000	0.000	0.000	0.000
307	A	336	ASN	0	-0.019	-0.005	22.301	0.017	0.017	0.000	0.000	0.000	0.000
308	A	337	LEU	0	-0.012	0.002	24.123	0.012	0.012	0.000	0.000	0.000	0.000
309	A	338	GLU	-1	-0.786	-0.894	17.833	0.221	0.221	0.000	0.000	0.000	0.000
310	A	339	MET	0	-0.020	0.002	21.844	0.008	0.008	0.000	0.000	0.000	0.000
311	A	340	GLU	-1	-0.854	-0.915	20.673	0.193	0.193	0.000	0.000	0.000	0.000
312	A	341	ILE	0	0.005	0.013	16.263	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	342	ILE	0	-0.032	-0.016	19.631	0.005	0.005	0.000	0.000	0.000	0.000
314	A	343	PRO	0	-0.020	-0.024	16.780	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	344	ASN	0	-0.029	-0.019	18.584	0.000	0.000	0.000	0.000	0.000	0.000
316	A	345	GLN	0	0.048	0.051	17.991	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	346	LYS	1	0.792	0.882	19.999	-0.174	-0.174	0.000	0.000	0.000	0.000
318	A	347	THR	0	0.047	0.023	20.763	0.018	0.018	0.000	0.000	0.000	0.000
319	A	348	ILE	0	-0.013	0.003	22.171	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	349	THR	0	0.008	0.006	23.206	0.004	0.004	0.000	0.000	0.000	0.000
321	A	350	ARG	1	0.867	0.929	20.929	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	351	ASP	-1	-0.807	-0.895	23.448	0.001	0.001	0.000	0.000	0.000	0.000
323	A	352	GLY	0	-0.025	-0.014	22.578	0.002	0.002	0.000	0.000	0.000	0.000
324	A	353	HIS	0	-0.028	-0.017	18.494	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	354	GLU	-1	-0.798	-0.878	14.347	0.107	0.107	0.000	0.000	0.000	0.000
326	A	355	ILE	0	-0.006	0.013	17.555	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	356	ASN	0	-0.058	-0.040	17.731	0.012	0.012	0.000	0.000	0.000	0.000
328	A	357	VAL	0	0.017	0.009	16.659	0.007	0.007	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.025	-0.023	12.867	0.007	0.007	0.000	0.000	0.000	0.000
330	A	359	GLN	0	0.011	0.009	16.877	-0.037	-0.037	0.000	0.000	0.000	0.000
331	A	360	LEU	0	0.004	0.023	13.399	0.009	0.009	0.000	0.000	0.000	0.000
332	A	361	GLU	-1	-0.816	-0.870	18.109	0.117	0.117	0.000	0.000	0.000	0.000
333	A	362	THR	0	0.014	0.008	21.059	0.014	0.014	0.000	0.000	0.000	0.000
334	A	363	ALA	0	0.011	-0.006	23.564	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	364	CYS	0	0.015	0.021	27.225	0.001	0.001	0.000	0.000	0.000	0.000
336	A	365	GLY	0	0.016	0.014	29.593	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	366	ALA	0	-0.007	-0.020	26.300	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	367	ALA	0	0.022	0.008	27.386	0.003	0.003	0.000	0.000	0.000	0.000
339	A	368	ILE	0	-0.037	0.003	28.295	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	369	ARG	1	0.842	0.906	22.611	-0.157	-0.157	0.000	0.000	0.000	0.000
341	A	370	HIS	0	-0.050	-0.016	23.958	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	371	PHE	0	-0.014	-0.002	29.384	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	372	ASP	-1	-0.837	-0.920	33.034	0.055	0.055	0.000	0.000	0.000	0.000
344	A	373	GLY	0	-0.005	-0.017	35.761	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	374	ALA	0	-0.024	0.000	35.185	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	375	HIS	0	0.002	0.012	37.263	0.000	0.000	0.000	0.000	0.000	0.000
347	A	376	GLY	0	-0.003	-0.013	38.608	0.002	0.002	0.000	0.000	0.000	0.000
348	A	377	VAL	0	0.006	0.012	40.055	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	378	VAL	0	-0.011	-0.008	43.273	0.002	0.002	0.000	0.000	0.000	0.000
350	A	379	VAL	0	0.006	0.006	44.298	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	380	PRO	0	0.029	0.028	46.927	0.002	0.002	0.000	0.000	0.000	0.000
352	A	381	ARG	1	0.853	0.887	43.366	-0.058	-0.058	0.000	0.000	0.000	0.000
353	A	382	SER	0	0.022	0.006	47.147	0.001	0.001	0.000	0.000	0.000	0.000
354	A	383	ARG	1	0.796	0.880	44.822	-0.043	-0.043	0.000	0.000	0.000	0.000
355	A	384	PHE	0	-0.054	-0.029	39.187	0.002	0.002	0.000	0.000	0.000	0.000
356	A	385	LEU	0	0.032	0.025	44.345	0.000	0.000	0.000	0.000	0.000	0.000
357	A	386	PRO	0	-0.027	-0.005	41.131	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	387	VAL	0	0.023	0.015	42.569	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	388	LYS	1	0.831	0.886	36.219	-0.064	-0.064	0.000	0.000	0.000	0.000
360	A	389	THR	0	-0.041	-0.036	40.072	0.002	0.002	0.000	0.000	0.000	0.000
361	A	390	CYS	0	-0.013	0.000	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	391	SER	0	0.044	0.028	45.933	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	392	ASP	-1	-0.760	-0.876	43.393	0.050	0.050	0.000	0.000	0.000	0.000
364	A	393	LEU	0	-0.029	-0.009	46.516	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	394	LEU	0	0.012	0.014	48.292	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	395	LEU	0	0.011	0.007	49.034	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	396	VAL	0	-0.011	0.006	48.615	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	397	LYS	1	0.843	0.909	51.019	-0.030	-0.030	0.000	0.000	0.000	0.000
369	A	398	SER	0	-0.041	-0.014	53.876	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	399	ASP	-1	-0.747	-0.870	56.395	0.027	0.027	0.000	0.000	0.000	0.000
371	A	400	LEU	0	-0.025	0.002	53.964	0.000	0.000	0.000	0.000	0.000	0.000
372	A	401	PHE	0	-0.013	-0.011	51.781	0.001	0.001	0.000	0.000	0.000	0.000
373	A	402	ARG	1	0.839	0.899	57.038	-0.026	-0.026	0.000	0.000	0.000	0.000
374	A	403	LEU	0	-0.034	0.002	54.268	0.001	0.001	0.000	0.000	0.000	0.000
375	A	404	GLU	-1	-0.787	-0.876	56.577	0.023	0.023	0.000	0.000	0.000	0.000
376	A	405	HIS	0	-0.020	-0.029	56.134	0.000	0.000	0.000	0.000	0.000	0.000
377	A	406	GLY	0	0.032	0.013	52.755	0.001	0.001	0.000	0.000	0.000	0.000
378	A	407	SER	0	-0.007	-0.004	51.558	0.002	0.002	0.000	0.000	0.000	0.000
379	A	408	LEU	0	-0.016	-0.002	50.586	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	409	LYS	1	0.834	0.907	53.558	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	410	LEU	0	0.018	0.005	54.171	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	411	ASP	-1	-0.782	-0.871	56.708	0.024	0.024	0.000	0.000	0.000	0.000
383	A	412	PRO	0	-0.005	-0.003	59.976	0.001	0.001	0.000	0.000	0.000	0.000
384	A	413	SER	0	0.002	-0.003	61.865	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	ARG	1	0.741	0.862	55.595	-0.033	-0.033	0.000	0.000	0.000	0.000
386	A	415	PHE	0	0.003	0.004	58.635	0.001	0.001	0.000	0.000	0.000	0.000
387	A	416	GLY	0	0.000	-0.009	56.604	0.000	0.000	0.000	0.000	0.000	0.000
388	A	417	PRO	0	-0.027	-0.005	51.797	0.000	0.000	0.000	0.000	0.000	0.000
389	A	418	ASN	0	0.038	0.011	49.651	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	419	PRO	0	0.019	0.020	52.126	0.001	0.001	0.000	0.000	0.000	0.000
391	A	420	LEU	0	-0.040	-0.020	47.121	0.002	0.002	0.000	0.000	0.000	0.000
392	A	421	ILE	0	0.006	0.011	49.495	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	422	LYS	1	0.856	0.917	43.417	-0.051	-0.051	0.000	0.000	0.000	0.000
394	A	423	LEU	0	0.040	0.031	47.656	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	424	GLY	0	0.032	0.022	46.109	0.003	0.003	0.000	0.000	0.000	0.000
396	A	425	SER	0	0.000	-0.022	43.843	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	426	HIS	0	0.025	0.014	44.926	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	427	PHE	0	0.056	0.032	47.062	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	428	LYS	1	0.824	0.915	39.172	-0.053	-0.053	0.000	0.000	0.000	0.000
400	A	429	LYS	1	0.900	0.944	40.556	-0.036	-0.036	0.000	0.000	0.000	0.000
401	A	430	VAL	0	0.092	0.025	44.343	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	431	SER	0	-0.019	0.002	46.625	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	432	GLY	0	0.042	0.027	47.706	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	433	PHE	0	0.019	-0.010	48.381	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	434	ASN	0	-0.012	-0.022	50.099	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	435	ALA	0	0.000	0.009	52.298	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	436	ARG	1	0.818	0.917	50.600	-0.030	-0.030	0.000	0.000	0.000	0.000
408	A	437	ILE	0	-0.042	-0.022	53.345	0.000	0.000	0.000	0.000	0.000	0.000
409	A	438	PRO	0	0.021	0.023	55.601	0.000	0.000	0.000	0.000	0.000	0.000
410	A	439	HIS	0	-0.009	-0.011	57.566	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	440	ILE	0	-0.019	-0.005	54.404	0.001	0.001	0.000	0.000	0.000	0.000
412	A	441	PRO	0	-0.006	0.006	56.604	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.855	0.924	59.000	-0.022	-0.022	0.000	0.000	0.000	0.000
414	A	443	ILE	0	0.016	-0.021	54.918	0.000	0.000	0.000	0.000	0.000	0.000
415	A	444	VAL	0	-0.007	-0.002	58.635	0.001	0.001	0.000	0.000	0.000	0.000
416	A	445	GLU	-1	-0.817	-0.879	60.350	0.025	0.025	0.000	0.000	0.000	0.000
417	A	446	LEU	0	-0.039	0.003	55.020	0.000	0.000	0.000	0.000	0.000	0.000
418	A	447	ASP	-1	-0.848	-0.920	56.072	0.035	0.035	0.000	0.000	0.000	0.000
419	A	448	HIS	0	-0.013	0.008	50.858	0.002	0.002	0.000	0.000	0.000	0.000
420	A	449	LEU	0	0.036	0.024	52.778	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	450	THR	0	-0.020	-0.017	49.956	0.003	0.003	0.000	0.000	0.000	0.000
422	A	451	ILE	0	0.002	0.001	50.878	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	452	THR	0	-0.016	-0.017	49.028	0.002	0.002	0.000	0.000	0.000	0.000
424	A	453	GLY	0	0.042	0.021	49.900	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	454	ASN	0	-0.036	-0.028	51.479	0.001	0.001	0.000	0.000	0.000	0.000
426	A	455	VAL	0	0.010	0.004	53.503	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	456	PHE	0	-0.014	-0.017	54.878	0.001	0.001	0.000	0.000	0.000	0.000
428	A	457	LEU	0	-0.015	-0.009	56.829	0.000	0.000	0.000	0.000	0.000	0.000
429	A	458	GLY	0	0.039	0.033	59.599	0.000	0.000	0.000	0.000	0.000	0.000
430	A	459	LYS	1	0.868	0.909	62.234	-0.018	-0.018	0.000	0.000	0.000	0.000
431	A	460	ASP	-1	-0.821	-0.901	63.787	0.020	0.020	0.000	0.000	0.000	0.000
432	A	461	VAL	0	0.016	0.030	61.228	0.000	0.000	0.000	0.000	0.000	0.000
433	A	462	THR	0	-0.038	-0.014	62.506	0.000	0.000	0.000	0.000	0.000	0.000
434	A	463	LEU	0	-0.049	-0.025	57.452	0.000	0.000	0.000	0.000	0.000	0.000
435	A	464	ARG	1	0.799	0.858	60.748	-0.023	-0.023	0.000	0.000	0.000	0.000
436	A	465	GLY	0	0.052	0.026	60.387	0.000	0.000	0.000	0.000	0.000	0.000
437	A	466	THR	0	-0.016	-0.015	56.441	0.001	0.001	0.000	0.000	0.000	0.000
438	A	467	VAL	0	-0.020	-0.008	57.051	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	468	ILE	0	-0.016	-0.011	53.930	0.002	0.002	0.000	0.000	0.000	0.000
440	A	469	ILE	0	0.018	0.009	55.095	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	470	VAL	0	-0.010	-0.009	52.658	0.002	0.002	0.000	0.000	0.000	0.000
442	A	471	CYS	0	-0.043	0.011	54.287	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	472	SER	0	0.010	0.002	53.323	0.001	0.001	0.000	0.000	0.000	0.000
444	A	473	ASP	-1	-0.861	-0.941	49.421	0.034	0.034	0.000	0.000	0.000	0.000
445	A	474	GLY	0	-0.037	-0.012	52.523	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	475	HIS	0	0.008	0.016	54.643	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	476	LYS	1	0.826	0.896	55.955	-0.021	-0.021	0.000	0.000	0.000	0.000
448	A	477	ILE	0	0.025	0.017	57.402	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	478	ASP	-1	-0.760	-0.854	59.023	0.022	0.022	0.000	0.000	0.000	0.000
450	A	479	ILE	0	0.003	-0.008	59.096	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	480	PRO	0	0.041	0.017	62.526	0.000	0.000	0.000	0.000	0.000	0.000
452	A	481	ASN	0	0.036	0.006	65.702	0.001	0.001	0.000	0.000	0.000	0.000
453	A	482	GLY	0	-0.020	0.004	66.623	0.000	0.000	0.000	0.000	0.000	0.000
454	A	483	SER	0	-0.060	-0.024	65.297	0.000	0.000	0.000	0.000	0.000	0.000
455	A	484	ILE	0	0.038	0.003	65.487	0.001	0.001	0.000	0.000	0.000	0.000
456	A	485	LEU	0	-0.056	-0.017	60.665	0.000	0.000	0.000	0.000	0.000	0.000
457	A	486	GLU	-1	-0.818	-0.921	62.752	0.025	0.025	0.000	0.000	0.000	0.000
458	A	487	ASN	0	-0.009	0.003	61.684	0.001	0.001	0.000	0.000	0.000	0.000
459	A	488	VAL	0	-0.007	0.006	61.410	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	489	VAL	0	0.006	-0.005	57.683	0.001	0.001	0.000	0.000	0.000	0.000
461	A	490	VAL	0	-0.010	-0.001	59.167	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	491	THR	0	-0.012	-0.027	57.486	0.001	0.001	0.000	0.000	0.000	0.000
463	A	492	GLY	0	0.008	0.009	59.324	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	493	ASN	0	-0.081	-0.055	59.576	0.000	0.000	0.000	0.000	0.000	0.000
465	A	494	LEU	0	0.005	0.005	61.691	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	495	GLN	0	0.006	-0.009	62.021	0.001	0.001	0.000	0.000	0.000	0.000
467	A	496	ILE	0	-0.014	-0.001	64.416	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	497	LEU	0	-0.018	-0.018	64.949	0.000	0.000	0.000	0.000	0.000	0.000
469	A	498	GLU	-1	-0.951	-0.969	67.711	0.014	0.014	0.000	0.000	0.000	0.000
470	A	499	HIS	0	-0.022	-0.001	69.705	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:VAL)