FMO DATABASE

FMODB ID: 49YRN

Calculation Name: 3W35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W35

Chain ID: A

ChEMBL ID:

UniProt ID: A7KH27

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	459
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8803354.756518
FMO2-HF: Nuclear repulsion	8623804.449766
FMO2-HF: Total energy	-179550.306752
FMO2-MP2: Total energy	-180080.806099

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:56:PHE)

Summations of interaction energy for fragment #1(A:56:PHE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-20.624	-7.344	17.792	-7.134	-23.935	-0.011

Interaction energy analysis for fragmet #1(A:56:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.033

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	58	LEU	0	-0.003	-0.015	2.225	-3.881	-0.741	1.383	-1.238	-3.284	0.004
4	A	59	ASP	-1	-0.843	-0.879	3.588	-0.095	0.006	0.013	0.136	-0.250	0.000
5	A	60	LYS	1	0.945	0.964	6.691	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	61	ASP	-1	-0.821	-0.890	2.569	-1.828	1.186	2.576	-1.894	-3.696	-0.007
7	A	62	ASN	0	-0.016	-0.016	3.373	-1.201	-0.252	0.053	-0.242	-0.759	0.000
8	A	63	TYR	0	0.000	-0.068	2.355	-5.384	-1.803	3.295	-2.724	-4.152	0.003
9	A	64	ILE	0	-0.056	-0.024	2.838	1.847	-0.438	0.246	2.451	-0.411	0.002
10	A	65	LYS	1	0.889	0.958	5.687	-0.472	-0.472	0.000	0.000	0.000	0.000
11	A	66	TRP	0	-0.004	0.000	2.211	-6.170	-2.256	5.553	-2.028	-7.438	-0.013
12	A	67	ALA	0	-0.017	0.007	4.212	-0.415	-0.213	0.000	-0.068	-0.134	0.000
13	A	68	GLN	0	0.000	0.011	7.180	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	78	PRO	0	0.084	0.049	16.492	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	79	THR	0	0.009	-0.011	18.928	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	80	LEU	0	0.023	0.013	21.194	0.001	0.001	0.000	0.000	0.000	0.000
17	A	81	ALA	0	0.025	0.005	23.088	0.002	0.002	0.000	0.000	0.000	0.000
18	A	82	ILE	0	0.009	-0.012	24.385	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	83	LEU	0	-0.042	-0.009	21.460	0.002	0.002	0.000	0.000	0.000	0.000
20	A	84	GLY	0	-0.011	0.008	25.470	0.003	0.003	0.000	0.000	0.000	0.000
21	A	85	PRO	0	0.012	-0.002	24.735	0.004	0.004	0.000	0.000	0.000	0.000
22	A	86	MET	0	0.037	0.032	26.104	0.007	0.007	0.000	0.000	0.000	0.000
23	A	87	ASP	-1	-0.789	-0.867	28.461	0.033	0.033	0.000	0.000	0.000	0.000
24	A	88	VAL	0	-0.026	-0.034	26.433	0.002	0.002	0.000	0.000	0.000	0.000
25	A	89	THR	0	-0.026	-0.032	26.768	0.006	0.006	0.000	0.000	0.000	0.000
26	A	90	VAL	0	0.012	0.006	26.407	0.001	0.001	0.000	0.000	0.000	0.000
27	A	91	PHE	0	0.067	0.026	21.622	0.005	0.005	0.000	0.000	0.000	0.000
28	A	92	LEU	0	-0.011	0.001	22.126	0.013	0.013	0.000	0.000	0.000	0.000
29	A	93	TRP	0	-0.061	-0.028	23.116	0.008	0.008	0.000	0.000	0.000	0.000
30	A	94	ILE	0	0.001	-0.008	19.830	0.003	0.003	0.000	0.000	0.000	0.000
31	A	95	ASN	0	0.019	-0.012	18.307	0.010	0.010	0.000	0.000	0.000	0.000
32	A	96	ARG	1	0.851	0.951	18.559	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	97	VAL	0	0.002	0.001	20.109	0.005	0.005	0.000	0.000	0.000	0.000
34	A	98	VAL	0	-0.004	0.007	14.112	0.003	0.003	0.000	0.000	0.000	0.000
35	A	99	TRP	0	0.044	0.007	10.612	0.019	0.019	0.000	0.000	0.000	0.000
36	A	100	LEU	0	-0.021	-0.017	16.247	0.003	0.003	0.000	0.000	0.000	0.000
37	A	101	ALA	0	0.003	0.015	16.338	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	102	ALA	0	0.008	-0.010	11.998	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	103	PHE	0	0.006	-0.008	13.529	0.004	0.004	0.000	0.000	0.000	0.000
40	A	104	ASP	-1	-0.778	-0.892	15.678	0.084	0.084	0.000	0.000	0.000	0.000
41	A	105	ALA	0	-0.025	-0.009	13.299	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	106	LEU	0	-0.017	-0.021	9.471	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	107	ALA	0	0.014	0.004	13.627	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	108	PRO	0	-0.027	0.001	16.409	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	109	TYR	0	0.010	-0.009	13.631	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	110	HIS	0	0.024	0.016	15.362	0.002	0.002	0.000	0.000	0.000	0.000
47	A	111	GLU	-1	-0.949	-0.979	17.104	0.073	0.073	0.000	0.000	0.000	0.000
48	A	112	THR	0	-0.034	-0.025	20.444	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	113	ALA	0	-0.025	-0.002	18.768	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	114	VAL	0	-0.022	-0.018	20.882	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	115	GLY	0	0.017	0.010	20.812	0.008	0.008	0.000	0.000	0.000	0.000
52	A	116	VAL	0	-0.106	-0.064	21.429	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	117	TYR	0	-0.073	-0.090	22.738	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	118	SER	0	-0.006	0.016	20.891	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	119	GLN	0	-0.011	-0.002	22.168	0.014	0.014	0.000	0.000	0.000	0.000
56	A	120	ILE	0	0.009	0.003	19.020	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	121	PRO	0	-0.018	-0.016	22.048	0.008	0.008	0.000	0.000	0.000	0.000
58	A	122	ARG	1	0.870	0.946	20.529	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	123	ARG	1	0.852	0.915	16.873	0.007	0.007	0.000	0.000	0.000	0.000
60	A	124	PRO	0	0.005	0.001	19.590	0.010	0.010	0.000	0.000	0.000	0.000
61	A	125	SER	0	0.068	0.020	18.270	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	126	SER	0	-0.014	-0.003	17.161	0.004	0.004	0.000	0.000	0.000	0.000
63	A	127	GLU	-1	-0.844	-0.886	14.931	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	128	SER	0	-0.045	-0.019	12.520	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	129	ALA	0	0.002	0.013	13.373	0.029	0.029	0.000	0.000	0.000	0.000
66	A	130	THR	0	-0.042	-0.032	9.533	0.075	0.075	0.000	0.000	0.000	0.000
67	A	131	ASN	0	0.019	-0.008	5.788	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	132	ARG	1	0.893	0.945	5.900	0.954	0.954	0.000	0.000	0.000	0.000
69	A	133	ASN	0	0.014	-0.006	6.707	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	134	LEU	0	0.004	0.001	7.974	0.010	0.010	0.000	0.000	0.000	0.000
71	A	135	ASN	0	0.007	-0.005	3.497	-0.949	0.141	0.066	-0.418	-0.738	-0.003
72	A	136	ILE	0	-0.012	0.004	5.531	0.116	0.116	0.000	0.000	0.000	0.000
73	A	137	ALA	0	0.015	0.002	7.408	0.010	0.010	0.000	0.000	0.000	0.000
74	A	138	ALA	0	-0.015	-0.005	7.292	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	139	LEU	0	0.022	0.003	4.333	-0.241	-0.105	-0.001	-0.008	-0.127	0.000
76	A	140	HIS	0	0.017	0.007	8.600	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	141	ALA	0	0.009	0.022	11.800	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	142	GLN	0	0.059	0.072	9.971	0.049	0.049	0.000	0.000	0.000	0.000
79	A	143	HIS	0	0.020	0.003	12.590	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	144	GLY	0	-0.007	-0.002	14.202	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	145	VAL	0	0.006	-0.012	16.611	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	146	TRP	0	0.030	0.003	15.704	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	147	LYS	1	0.954	0.989	18.084	0.030	0.030	0.000	0.000	0.000	0.000
84	A	148	ARG	1	0.831	0.918	19.776	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	149	VAL	0	-0.044	-0.018	21.263	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	150	LEU	0	-0.037	-0.016	19.313	0.001	0.001	0.000	0.000	0.000	0.000
87	A	151	PRO	0	0.015	0.004	21.214	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	152	GLN	0	-0.091	0.003	21.182	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	153	GLN	0	0.059	0.011	17.313	0.022	0.022	0.000	0.000	0.000	0.000
90	A	154	VAL	0	0.052	-0.008	16.352	0.018	0.018	0.000	0.000	0.000	0.000
91	A	155	ASP	-1	-0.952	-0.984	16.099	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	156	GLN	0	0.091	0.039	13.268	0.010	0.010	0.000	0.000	0.000	0.000
93	A	157	LEU	0	-0.019	0.018	10.335	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	158	ARG	1	0.937	0.956	11.305	0.156	0.156	0.000	0.000	0.000	0.000
95	A	159	GLU	-1	-0.893	-0.936	11.965	-0.378	-0.378	0.000	0.000	0.000	0.000
96	A	160	LEU	0	-0.020	-0.011	5.448	-0.143	-0.143	0.000	0.000	0.000	0.000
97	A	161	MET	0	-0.075	-0.028	7.292	-0.213	-0.213	0.000	0.000	0.000	0.000
98	A	162	THR	0	0.018	0.003	8.303	-0.201	-0.201	0.000	0.000	0.000	0.000
99	A	163	ALA	0	-0.033	-0.002	7.938	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	164	LEU	0	-0.033	-0.035	2.028	-1.473	-2.035	4.608	-1.101	-2.946	0.003
101	A	165	GLY	0	-0.038	-0.016	5.512	-0.325	-0.325	0.000	0.000	0.000	0.000
102	A	166	LEU	0	-0.055	-0.016	6.597	0.301	0.301	0.000	0.000	0.000	0.000
103	A	167	ASP	-1	-0.763	-0.877	9.933	-0.317	-0.317	0.000	0.000	0.000	0.000
104	A	168	PRO	0	-0.015	-0.014	12.541	0.083	0.083	0.000	0.000	0.000	0.000
105	A	169	SER	0	-0.146	-0.093	14.208	0.054	0.054	0.000	0.000	0.000	0.000
106	A	170	ASP	-1	-0.819	-0.903	15.465	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	171	GLU	-1	-0.998	-0.998	16.909	-0.079	-0.079	0.000	0.000	0.000	0.000
108	A	172	THR	0	-0.033	-0.009	17.502	0.028	0.028	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.825	-0.913	18.790	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	174	ASN	0	-0.006	0.008	19.606	0.018	0.018	0.000	0.000	0.000	0.000
111	A	175	LEU	0	0.056	0.001	18.866	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	176	SER	0	-0.047	-0.025	19.159	0.013	0.013	0.000	0.000	0.000	0.000
113	A	177	SER	0	-0.006	0.004	15.483	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	178	PRO	0	0.044	0.028	10.851	0.027	0.027	0.000	0.000	0.000	0.000
115	A	179	VAL	0	0.028	0.011	11.969	0.039	0.039	0.000	0.000	0.000	0.000
116	A	180	GLY	0	0.021	0.011	13.566	0.025	0.025	0.000	0.000	0.000	0.000
117	A	181	ILE	0	-0.035	-0.015	14.999	0.019	0.019	0.000	0.000	0.000	0.000
118	A	182	GLY	0	0.015	0.006	13.425	0.025	0.025	0.000	0.000	0.000	0.000
119	A	183	ASN	0	-0.038	-0.025	14.353	0.032	0.032	0.000	0.000	0.000	0.000
120	A	184	VAL	0	-0.042	-0.023	17.188	0.006	0.006	0.000	0.000	0.000	0.000
121	A	185	ALA	0	0.000	0.016	16.586	0.003	0.003	0.000	0.000	0.000	0.000
122	A	186	ALA	0	0.005	0.001	16.827	0.004	0.004	0.000	0.000	0.000	0.000
123	A	187	LYS	1	0.756	0.881	18.636	0.009	0.009	0.000	0.000	0.000	0.000
124	A	188	ASN	0	-0.018	-0.033	22.014	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	189	ALA	0	0.015	0.021	20.425	0.000	0.000	0.000	0.000	0.000	0.000
126	A	190	PHE	0	0.040	0.012	22.276	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	191	ASN	0	-0.040	-0.039	23.822	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	192	ALA	0	-0.011	0.012	25.963	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	193	LEU	0	0.012	-0.003	23.549	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	194	LYS	1	0.848	0.951	27.260	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	195	ASN	0	-0.024	-0.027	28.611	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	196	ASP	-1	-0.820	-0.898	28.590	0.043	0.043	0.000	0.000	0.000	0.000
133	A	197	GLY	0	0.105	0.057	31.683	0.002	0.002	0.000	0.000	0.000	0.000
134	A	198	MET	0	0.074	0.091	29.354	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	199	ASN	0	0.033	0.026	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	200	PHE	0	0.026	0.028	26.002	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	201	LEU	0	0.043	0.002	29.536	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	202	GLY	0	-0.003	0.003	32.309	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	203	TYR	0	-0.017	-0.019	35.623	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	204	GLU	-1	-0.915	-0.951	36.512	0.014	0.014	0.000	0.000	0.000	0.000
141	A	205	GLY	0	-0.010	0.001	39.098	0.000	0.000	0.000	0.000	0.000	0.000
142	A	206	ARG	1	0.820	0.899	41.203	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	207	LYS	1	0.977	1.004	41.846	0.008	0.008	0.000	0.000	0.000	0.000
144	A	208	TYR	0	0.059	0.013	42.170	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	209	ASN	0	-0.039	-0.015	41.064	0.000	0.000	0.000	0.000	0.000	0.000
146	A	210	PRO	0	0.070	0.053	36.592	0.002	0.002	0.000	0.000	0.000	0.000
147	A	211	ARG	1	0.905	0.934	37.275	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	212	PRO	0	0.031	0.016	31.791	0.003	0.003	0.000	0.000	0.000	0.000
149	A	213	TRP	0	0.030	0.005	26.600	0.001	0.001	0.000	0.000	0.000	0.000
150	A	214	ALA	0	-0.027	0.008	33.482	0.002	0.002	0.000	0.000	0.000	0.000
151	A	215	ASP	-1	-0.777	-0.864	37.328	0.019	0.019	0.000	0.000	0.000	0.000
152	A	216	TYR	0	-0.128	-0.158	36.298	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	217	THR	0	-0.167	-0.109	40.169	0.000	0.000	0.000	0.000	0.000	0.000
154	A	218	GLY	0	0.014	0.010	42.928	0.000	0.000	0.000	0.000	0.000	0.000
155	A	219	TYR	0	-0.122	-0.132	43.173	0.000	0.000	0.000	0.000	0.000	0.000
156	A	220	GLU	-1	-0.931	-0.969	45.066	0.009	0.009	0.000	0.000	0.000	0.000
157	A	221	PRO	0	-0.048	-0.014	46.199	0.001	0.001	0.000	0.000	0.000	0.000
158	A	222	VAL	0	0.040	0.019	48.436	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	223	ASN	0	-0.074	-0.027	49.956	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	224	THR	0	0.036	0.024	49.962	0.000	0.000	0.000	0.000	0.000	0.000
161	A	225	ALA	0	0.047	0.022	48.051	0.001	0.001	0.000	0.000	0.000	0.000
162	A	226	PHE	0	0.019	0.000	49.746	0.000	0.000	0.000	0.000	0.000	0.000
163	A	227	LYS	1	0.922	0.958	53.107	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	228	VAL	0	0.023	0.021	52.347	0.000	0.000	0.000	0.000	0.000	0.000
165	A	229	ASN	0	-0.025	-0.030	54.443	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	230	ASN	0	0.010	-0.014	53.313	0.001	0.001	0.000	0.000	0.000	0.000
167	A	231	PRO	0	0.083	0.056	52.604	0.001	0.001	0.000	0.000	0.000	0.000
168	A	232	SER	0	0.013	0.023	51.507	0.001	0.001	0.000	0.000	0.000	0.000
169	A	233	ARG	1	0.848	0.927	48.645	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	234	TRP	0	0.005	0.022	41.651	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	235	GLN	0	-0.018	-0.030	46.527	0.000	0.000	0.000	0.000	0.000	0.000
172	A	236	PRO	0	-0.027	0.015	44.316	0.001	0.001	0.000	0.000	0.000	0.000
173	A	237	GLN	0	-0.010	-0.021	43.433	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	238	LEU	0	0.015	-0.005	44.176	0.000	0.000	0.000	0.000	0.000	0.000
175	A	239	GLN	0	-0.009	-0.001	38.834	0.001	0.001	0.000	0.000	0.000	0.000
176	A	240	ALA	0	0.044	0.017	41.300	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	241	HIS	0	-0.018	-0.022	37.154	0.002	0.002	0.000	0.000	0.000	0.000
178	A	242	ASN	0	0.087	0.029	37.051	0.001	0.001	0.000	0.000	0.000	0.000
179	A	243	ALA	0	-0.051	-0.017	36.511	0.001	0.001	0.000	0.000	0.000	0.000
180	A	244	ARG	1	0.760	0.874	31.976	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	245	ARG	1	0.912	0.951	26.709	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	246	ALA	0	0.038	0.011	32.031	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	247	GLY	0	0.034	0.019	32.085	0.001	0.001	0.000	0.000	0.000	0.000
184	A	248	GLY	0	-0.047	-0.007	33.469	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	249	GLY	0	-0.035	-0.036	31.716	0.003	0.003	0.000	0.000	0.000	0.000
186	A	250	PRO	0	-0.054	-0.016	29.697	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	251	GLY	0	0.003	0.004	32.603	0.003	0.003	0.000	0.000	0.000	0.000
188	A	252	ASP	-1	-0.882	-0.936	36.004	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	253	LEU	0	-0.029	-0.039	39.300	0.002	0.002	0.000	0.000	0.000	0.000
190	A	254	GLY	0	-0.004	-0.001	41.396	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	255	ILE	0	0.005	0.030	42.535	0.000	0.000	0.000	0.000	0.000	0.000
192	A	256	TYR	0	-0.006	0.001	43.327	0.001	0.001	0.000	0.000	0.000	0.000
193	A	257	VAL	0	-0.004	0.006	40.856	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	258	THR	0	-0.028	-0.031	44.264	0.001	0.001	0.000	0.000	0.000	0.000
195	A	259	GLN	0	-0.049	-0.002	39.252	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	260	HIS	0	0.042	-0.017	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	261	PHE	0	0.024	0.012	37.659	0.001	0.001	0.000	0.000	0.000	0.000
198	A	262	VAL	0	0.053	0.033	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	263	THR	0	-0.019	-0.001	31.989	0.003	0.003	0.000	0.000	0.000	0.000
200	A	264	PRO	0	0.035	0.018	35.318	0.003	0.003	0.000	0.000	0.000	0.000
201	A	265	GLN	0	0.010	0.013	34.249	0.001	0.001	0.000	0.000	0.000	0.000
202	A	266	THR	0	0.007	0.005	31.565	0.002	0.002	0.000	0.000	0.000	0.000
203	A	267	ALA	0	-0.055	-0.022	33.952	0.003	0.003	0.000	0.000	0.000	0.000
204	A	268	ARG	1	0.895	0.934	36.310	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	269	THR	0	-0.027	0.015	30.114	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	270	LYS	1	0.931	0.982	29.295	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	271	ALA	0	0.018	0.011	29.704	0.004	0.004	0.000	0.000	0.000	0.000
208	A	272	HIS	0	-0.059	-0.027	26.013	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	273	ILE	0	-0.021	0.002	26.659	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	274	PHE	0	-0.038	-0.021	29.362	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	275	ARG	1	0.939	0.957	32.980	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	276	ASP	-1	-0.856	-0.923	35.713	0.031	0.031	0.000	0.000	0.000	0.000
213	A	277	PRO	0	0.028	0.023	35.950	0.001	0.001	0.000	0.000	0.000	0.000
214	A	278	SER	0	-0.045	-0.024	37.682	0.001	0.001	0.000	0.000	0.000	0.000
215	A	279	ARG	1	0.911	0.954	36.228	-0.044	-0.044	0.000	0.000	0.000	0.000
216	A	280	PHE	0	-0.015	0.011	35.197	0.000	0.000	0.000	0.000	0.000	0.000
217	A	281	ARG	1	0.939	0.963	39.665	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	282	ILE	0	0.065	0.025	39.872	0.002	0.002	0.000	0.000	0.000	0.000
219	A	283	PRO	0	-0.017	0.015	43.267	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	284	ARG	1	0.980	0.988	45.527	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	285	PRO	0	0.014	0.021	45.681	0.000	0.000	0.000	0.000	0.000	0.000
222	A	286	GLU	-1	-0.843	-0.921	47.651	0.027	0.027	0.000	0.000	0.000	0.000
223	A	287	PHE	0	0.004	0.002	44.724	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	288	SER	0	-0.021	-0.001	47.755	0.000	0.000	0.000	0.000	0.000	0.000
225	A	289	ASP	-1	-0.827	-0.903	49.905	0.019	0.019	0.000	0.000	0.000	0.000
226	A	290	HIS	0	-0.020	-0.034	53.030	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	291	THR	0	-0.056	-0.043	55.318	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	292	ASN	0	-0.030	-0.005	54.417	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	293	THR	0	0.053	0.007	56.256	0.001	0.001	0.000	0.000	0.000	0.000
230	A	294	ARG	1	0.966	0.975	56.981	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	295	ALA	0	-0.038	-0.006	52.914	0.001	0.001	0.000	0.000	0.000	0.000
232	A	296	TYR	0	-0.013	0.014	51.809	0.001	0.001	0.000	0.000	0.000	0.000
233	A	297	LYS	1	0.900	0.935	52.153	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	298	ARG	1	0.943	0.987	51.642	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	299	SER	0	0.040	0.020	47.945	0.001	0.001	0.000	0.000	0.000	0.000
236	A	300	VAL	0	-0.029	-0.024	48.066	0.001	0.001	0.000	0.000	0.000	0.000
237	A	301	ASP	-1	-0.767	-0.870	49.333	0.022	0.022	0.000	0.000	0.000	0.000
238	A	302	GLU	-1	-0.893	-0.946	46.446	0.031	0.031	0.000	0.000	0.000	0.000
239	A	303	ILE	0	-0.055	-0.014	43.441	0.001	0.001	0.000	0.000	0.000	0.000
240	A	304	ILE	0	-0.023	-0.022	45.966	0.000	0.000	0.000	0.000	0.000	0.000
241	A	305	ASP	-1	-0.880	-0.940	48.432	0.025	0.025	0.000	0.000	0.000	0.000
242	A	306	ALA	0	-0.056	-0.025	42.724	0.001	0.001	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.027	-0.004	43.898	0.000	0.000	0.000	0.000	0.000	0.000
244	A	308	ALA	0	-0.005	-0.007	45.211	0.000	0.000	0.000	0.000	0.000	0.000
245	A	309	ASN	0	-0.009	-0.005	45.677	0.000	0.000	0.000	0.000	0.000	0.000
246	A	310	LEU	0	-0.063	-0.013	39.667	0.002	0.002	0.000	0.000	0.000	0.000
247	A	311	ASN	0	0.012	0.014	39.379	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	312	ASP	-1	-0.770	-0.903	36.984	0.035	0.035	0.000	0.000	0.000	0.000
249	A	313	GLU	-1	-0.941	-0.965	34.349	0.056	0.056	0.000	0.000	0.000	0.000
250	A	314	ARG	1	0.910	0.938	34.719	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	315	LYS	1	0.849	0.925	35.843	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.055	0.030	31.488	0.000	0.000	0.000	0.000	0.000	0.000
253	A	317	LEU	0	0.002	0.002	30.244	0.002	0.002	0.000	0.000	0.000	0.000
254	A	318	ALA	0	0.000	-0.006	31.307	0.002	0.002	0.000	0.000	0.000	0.000
255	A	319	GLU	-1	-0.766	-0.872	30.653	0.038	0.038	0.000	0.000	0.000	0.000
256	A	320	ILE	0	-0.017	-0.001	25.832	0.002	0.002	0.000	0.000	0.000	0.000
257	A	321	MET	0	-0.046	-0.023	26.896	0.006	0.006	0.000	0.000	0.000	0.000
258	A	322	GLU	-1	-0.846	-0.908	28.966	0.044	0.044	0.000	0.000	0.000	0.000
259	A	323	ASN	0	-0.029	-0.008	24.280	0.004	0.004	0.000	0.000	0.000	0.000
260	A	324	LYS	1	0.795	0.823	24.685	-0.073	-0.073	0.000	0.000	0.000	0.000
261	A	325	LEU	0	-0.013	-0.003	20.103	0.009	0.009	0.000	0.000	0.000	0.000
262	A	326	TRP	0	0.012	0.012	18.628	0.012	0.012	0.000	0.000	0.000	0.000
263	A	327	GLY	0	0.065	0.030	19.864	0.013	0.013	0.000	0.000	0.000	0.000
264	A	328	ILE	0	-0.033	-0.009	20.024	0.009	0.009	0.000	0.000	0.000	0.000
265	A	329	GLY	0	0.021	0.008	17.297	0.014	0.014	0.000	0.000	0.000	0.000
266	A	330	HIS	0	-0.007	-0.021	15.411	0.031	0.031	0.000	0.000	0.000	0.000
267	A	331	SER	0	0.000	-0.002	17.450	0.008	0.008	0.000	0.000	0.000	0.000
268	A	332	SER	0	-0.024	-0.019	15.879	0.010	0.010	0.000	0.000	0.000	0.000
269	A	333	ILE	0	0.001	0.008	11.869	0.014	0.014	0.000	0.000	0.000	0.000
270	A	334	VAL	0	-0.006	0.007	14.076	0.017	0.017	0.000	0.000	0.000	0.000
271	A	335	ILE	0	0.009	0.007	16.254	0.009	0.009	0.000	0.000	0.000	0.000
272	A	336	ALA	0	0.018	0.009	13.171	0.002	0.002	0.000	0.000	0.000	0.000
273	A	337	ASN	0	-0.039	-0.045	10.792	0.043	0.043	0.000	0.000	0.000	0.000
274	A	338	LYS	1	0.876	0.960	13.167	-0.145	-0.145	0.000	0.000	0.000	0.000
275	A	339	TYR	0	-0.053	-0.026	16.416	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	340	ASH	0	-0.096	-0.096	10.187	0.040	0.040	0.000	0.000	0.000	0.000
277	A	341	GLN	0	-0.027	-0.021	12.219	0.039	0.039	0.000	0.000	0.000	0.000
278	A	342	ASN	0	-0.108	-0.052	12.839	0.023	0.023	0.000	0.000	0.000	0.000
279	A	343	ASN	0	0.062	0.024	9.601	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	344	GLU	-1	-0.878	-0.939	12.905	0.272	0.272	0.000	0.000	0.000	0.000
281	A	345	MET	0	0.043	0.048	12.969	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	346	GLY	0	0.024	0.062	10.418	0.033	0.033	0.000	0.000	0.000	0.000
283	A	347	VAL	0	0.063	0.020	5.799	0.003	0.003	0.000	0.000	0.000	0.000
284	A	348	HIS	0	-0.006	-0.003	8.619	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	349	GLY	0	0.043	0.019	12.185	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	350	TRP	0	0.054	0.024	9.864	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	351	CYS	0	-0.067	-0.001	11.190	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	352	HIS	0	-0.035	-0.038	12.583	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	353	TRP	0	0.057	0.039	14.554	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	354	MET	0	-0.015	-0.002	12.342	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	355	LEU	0	-0.013	0.000	15.600	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	356	ALA	0	-0.007	-0.021	18.101	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	357	HIS	0	0.051	0.032	18.287	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	358	VAL	0	0.014	-0.005	18.059	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	359	LEU	0	-0.067	-0.025	20.911	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	360	ALA	0	0.035	0.010	23.469	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	361	THR	0	-0.014	0.003	21.956	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	362	PHE	0	0.005	-0.023	24.578	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	363	GLU	-1	-0.751	-0.869	26.188	0.067	0.067	0.000	0.000	0.000	0.000
300	A	364	PRO	0	0.018	0.012	27.864	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	365	LEU	0	-0.018	-0.003	27.976	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	366	ILE	0	0.016	0.026	29.863	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	367	ALA	0	-0.011	-0.006	33.240	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	368	ALA	0	-0.005	-0.008	34.219	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	369	TRP	0	0.033	-0.006	33.222	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	370	HIS	0	-0.029	0.002	36.936	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	371	HIS	0	0.015	-0.016	39.113	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	372	LYS	1	0.873	0.972	35.708	-0.041	-0.041	0.000	0.000	0.000	0.000
309	A	373	THR	0	-0.048	-0.023	40.232	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	374	ARG	1	0.885	0.961	42.752	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	375	PHE	0	-0.011	-0.030	43.671	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	376	ASP	-1	-0.749	-0.790	44.778	0.020	0.020	0.000	0.000	0.000	0.000
313	A	377	ALA	0	0.018	0.014	44.497	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	378	VAL	0	-0.014	0.004	44.766	0.001	0.001	0.000	0.000	0.000	0.000
315	A	379	ARG	1	0.858	0.922	37.193	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	380	PRO	0	0.053	0.021	42.868	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	381	VAL	0	0.063	0.038	45.264	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	382	THR	0	-0.034	-0.008	47.036	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	383	ALA	0	0.028	0.013	48.912	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	384	ILE	0	0.033	0.016	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	385	ARG	1	0.948	0.966	48.343	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	386	HIS	0	-0.022	0.004	53.214	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	387	VAL	0	-0.042	-0.004	54.302	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	388	TYR	0	-0.035	-0.059	53.986	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	389	GLY	0	-0.038	-0.008	56.801	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	390	ASN	0	0.041	0.026	56.243	0.000	0.000	0.000	0.000	0.000	0.000
327	A	391	ARG	1	0.889	0.947	58.383	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	392	LYS	1	0.943	0.983	56.500	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	393	ILE	0	0.012	0.018	51.066	0.000	0.000	0.000	0.000	0.000	0.000
330	A	394	ARG	1	0.908	0.945	52.959	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	395	ALA	0	0.004	-0.008	48.355	0.001	0.001	0.000	0.000	0.000	0.000
332	A	396	TRP	0	0.024	0.029	41.219	0.000	0.000	0.000	0.000	0.000	0.000
333	A	397	GLY	0	-0.014	-0.013	46.739	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	398	GLY	0	0.008	0.007	44.411	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	399	VAL	0	0.010	-0.006	40.791	0.001	0.001	0.000	0.000	0.000	0.000
336	A	400	GLY	0	-0.001	-0.006	42.728	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	401	MET	0	-0.056	-0.018	44.383	0.000	0.000	0.000	0.000	0.000	0.000
338	A	402	GLY	0	-0.013	0.007	45.773	0.000	0.000	0.000	0.000	0.000	0.000
339	A	403	THR	0	-0.029	-0.033	46.921	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	404	VAL	0	-0.017	0.004	49.291	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	405	ASP	-1	-0.874	-0.923	52.363	0.017	0.017	0.000	0.000	0.000	0.000
342	A	406	ILE	0	0.000	-0.006	49.658	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	407	ARG	1	0.918	0.957	53.827	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	408	ALA	0	0.043	0.014	52.671	0.000	0.000	0.000	0.000	0.000	0.000
345	A	409	SER	0	-0.098	-0.086	51.647	0.001	0.001	0.000	0.000	0.000	0.000
346	A	410	GLU	-1	-0.963	-0.978	51.073	0.011	0.011	0.000	0.000	0.000	0.000
347	A	411	TRP	0	-0.049	-0.015	44.482	0.000	0.000	0.000	0.000	0.000	0.000
348	A	412	SER	0	-0.027	-0.020	43.525	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	413	SER	0	-0.084	-0.068	40.331	0.000	0.000	0.000	0.000	0.000	0.000
350	A	414	TYR	0	-0.045	-0.049	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	415	LEU	0	-0.005	0.009	33.948	0.000	0.000	0.000	0.000	0.000	0.000
352	A	416	PRO	0	0.037	0.055	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	417	VAL	0	0.004	0.005	36.815	0.002	0.002	0.000	0.000	0.000	0.000
354	A	418	GLY	0	0.012	0.001	36.253	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	419	ASP	-1	-0.845	-0.925	35.782	0.026	0.026	0.000	0.000	0.000	0.000
356	A	420	HIS	0	0.035	-0.001	34.194	0.000	0.000	0.000	0.000	0.000	0.000
357	A	421	PRO	0	0.033	0.035	39.230	0.001	0.001	0.000	0.000	0.000	0.000
358	A	422	GLU	-1	-0.811	-0.873	39.764	0.037	0.037	0.000	0.000	0.000	0.000
359	A	423	TYR	0	-0.042	0.004	40.283	0.003	0.003	0.000	0.000	0.000	0.000
360	A	424	PRO	0	0.016	-0.005	37.596	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	425	SER	0	0.056	0.014	34.982	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	426	GLY	0	0.037	0.003	33.004	0.002	0.002	0.000	0.000	0.000	0.000
363	A	427	SER	0	0.043	0.015	29.979	0.005	0.005	0.000	0.000	0.000	0.000
364	A	428	THR	0	0.024	0.018	29.979	0.004	0.004	0.000	0.000	0.000	0.000
365	A	429	SER	0	-0.029	-0.019	31.424	0.002	0.002	0.000	0.000	0.000	0.000
366	A	430	LEU	0	-0.015	-0.006	25.308	0.002	0.002	0.000	0.000	0.000	0.000
367	A	431	CYM	-1	-0.751	-0.828	26.877	0.091	0.091	0.000	0.000	0.000	0.000
368	A	432	SER	0	-0.081	-0.079	27.689	0.005	0.005	0.000	0.000	0.000	0.000
369	A	433	ALA	0	-0.020	-0.004	27.907	0.002	0.002	0.000	0.000	0.000	0.000
370	A	434	THR	0	-0.018	-0.015	22.420	0.008	0.008	0.000	0.000	0.000	0.000
371	A	435	SER	0	-0.003	-0.006	24.420	0.008	0.008	0.000	0.000	0.000	0.000
372	A	436	GLN	0	0.015	0.023	26.332	0.004	0.004	0.000	0.000	0.000	0.000
373	A	437	ALA	0	-0.004	-0.004	23.437	0.001	0.001	0.000	0.000	0.000	0.000
374	A	438	ALA	0	0.006	0.006	21.935	0.006	0.006	0.000	0.000	0.000	0.000
375	A	439	ARG	1	0.838	0.922	22.905	-0.083	-0.083	0.000	0.000	0.000	0.000
376	A	440	ARG	1	0.769	0.873	25.995	-0.089	-0.089	0.000	0.000	0.000	0.000
377	A	441	TYR	0	-0.075	-0.048	16.815	0.001	0.001	0.000	0.000	0.000	0.000
378	A	442	PHE	0	-0.023	-0.037	17.003	0.007	0.007	0.000	0.000	0.000	0.000
379	A	443	ASP	-1	-0.944	-0.936	22.232	0.105	0.105	0.000	0.000	0.000	0.000
380	A	444	SER	0	0.013	0.003	24.134	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	445	ASP	-1	-0.758	-0.908	25.557	0.092	0.092	0.000	0.000	0.000	0.000
382	A	446	GLU	-1	-0.890	-0.929	23.058	0.134	0.134	0.000	0.000	0.000	0.000
383	A	447	LEU	0	-0.024	-0.026	21.188	0.007	0.007	0.000	0.000	0.000	0.000
384	A	448	ASP	-1	-0.945	-0.975	21.757	0.141	0.141	0.000	0.000	0.000	0.000
385	A	449	TRP	0	0.026	0.021	21.048	0.008	0.008	0.000	0.000	0.000	0.000
386	A	450	THR	0	0.026	0.016	22.755	-0.010	-0.010	0.000	0.000	0.000	0.000
387	A	451	ILE	0	-0.057	-0.027	22.941	0.004	0.004	0.000	0.000	0.000	0.000
388	A	452	ASN	0	0.023	0.034	24.308	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	453	TYR	0	0.016	-0.008	26.111	0.001	0.001	0.000	0.000	0.000	0.000
390	A	454	PRO	0	0.022	0.019	27.249	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	455	ALA	0	0.069	0.040	30.354	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	456	GLY	0	-0.096	-0.032	33.425	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	457	SER	0	-0.034	-0.038	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	458	THR	0	-0.059	-0.023	30.239	0.001	0.001	0.000	0.000	0.000	0.000
395	A	459	VAL	0	0.005	-0.014	29.479	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	460	VAL	0	-0.072	-0.024	32.558	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	461	GLU	-1	-0.761	-0.846	35.997	0.024	0.024	0.000	0.000	0.000	0.000
398	A	462	PRO	0	0.018	0.024	34.038	0.001	0.001	0.000	0.000	0.000	0.000
399	A	463	GLY	0	-0.038	-0.025	35.201	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	464	ILE	0	-0.069	-0.025	36.950	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	465	THR	0	-0.057	-0.043	36.399	0.001	0.001	0.000	0.000	0.000	0.000
402	A	466	PRO	0	-0.028	-0.028	33.270	0.000	0.000	0.000	0.000	0.000	0.000
403	A	467	GLY	0	0.067	0.021	36.260	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	468	LYS	1	0.856	0.936	37.465	-0.038	-0.038	0.000	0.000	0.000	0.000
405	A	469	ASP	-1	-0.870	-0.953	32.161	0.048	0.048	0.000	0.000	0.000	0.000
406	A	470	LEU	0	-0.017	-0.004	31.894	0.001	0.001	0.000	0.000	0.000	0.000
407	A	471	SER	0	-0.009	-0.043	28.034	0.004	0.004	0.000	0.000	0.000	0.000
408	A	472	ILE	0	-0.019	-0.010	28.559	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	473	HIS	0	0.031	0.035	26.162	0.005	0.005	0.000	0.000	0.000	0.000
410	A	474	ILE	0	0.003	-0.003	26.121	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	475	PRO	0	-0.009	-0.003	26.015	0.008	0.008	0.000	0.000	0.000	0.000
412	A	476	THR	0	0.009	0.006	26.787	0.006	0.006	0.000	0.000	0.000	0.000
413	A	477	TRP	0	0.058	0.018	20.863	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	478	THR	0	-0.060	-0.039	27.302	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	479	ASP	-1	-0.899	-0.958	30.413	0.067	0.067	0.000	0.000	0.000	0.000
416	A	480	PHE	0	0.040	0.020	24.376	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	481	THR	0	-0.014	0.003	28.675	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	482	ARG	1	0.857	0.921	30.486	-0.056	-0.056	0.000	0.000	0.000	0.000
419	A	483	THR	0	0.059	0.025	31.312	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	484	CYS	0	-0.027	0.008	29.460	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	485	ALA	0	0.001	0.000	31.424	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	486	THR	0	0.053	0.014	34.599	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	487	SER	0	-0.016	-0.009	33.253	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	488	ARG	1	0.829	0.894	32.870	-0.051	-0.051	0.000	0.000	0.000	0.000
425	A	489	VAL	0	-0.006	0.007	36.454	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	490	TRP	0	0.017	0.007	34.778	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	491	GLY	0	0.012	-0.003	37.175	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	492	GLY	0	0.002	0.003	38.171	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	493	VAL	0	-0.036	-0.019	36.514	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	494	HIS	0	-0.116	-0.067	36.425	0.001	0.001	0.000	0.000	0.000	0.000
431	A	495	PHE	0	0.027	0.012	40.428	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	496	GLN	0	0.028	0.010	40.796	0.001	0.001	0.000	0.000	0.000	0.000
433	A	497	THR	0	0.032	0.000	42.051	0.002	0.002	0.000	0.000	0.000	0.000
434	A	498	THR	0	-0.059	-0.069	39.393	0.001	0.001	0.000	0.000	0.000	0.000
435	A	499	VAL	0	-0.029	-0.003	37.075	0.002	0.002	0.000	0.000	0.000	0.000
436	A	500	ASP	-1	-0.803	-0.884	37.707	0.046	0.046	0.000	0.000	0.000	0.000
437	A	501	ARG	1	0.846	0.886	39.591	-0.032	-0.032	0.000	0.000	0.000	0.000
438	A	502	THR	0	-0.064	-0.047	34.794	0.000	0.000	0.000	0.000	0.000	0.000
439	A	503	ILE	0	0.007	0.017	34.003	0.003	0.003	0.000	0.000	0.000	0.000
440	A	504	ASP	-1	-0.842	-0.865	34.784	0.053	0.053	0.000	0.000	0.000	0.000
441	A	505	PHE	0	-0.100	-0.041	35.810	0.000	0.000	0.000	0.000	0.000	0.000
442	A	506	GLY	0	0.005	-0.027	32.682	0.001	0.001	0.000	0.000	0.000	0.000
443	A	507	GLU	-1	-0.879	-0.924	31.498	0.070	0.070	0.000	0.000	0.000	0.000
444	A	508	GLN	0	0.027	-0.011	31.347	0.001	0.001	0.000	0.000	0.000	0.000
445	A	509	PHE	0	-0.040	-0.024	29.998	0.001	0.001	0.000	0.000	0.000	0.000
446	A	510	GLY	0	0.057	0.029	26.970	0.004	0.004	0.000	0.000	0.000	0.000
447	A	511	ASP	-1	-0.809	-0.881	26.918	0.086	0.086	0.000	0.000	0.000	0.000
448	A	512	LEU	0	-0.039	-0.023	28.744	0.002	0.002	0.000	0.000	0.000	0.000
449	A	513	ALA	0	-0.045	-0.019	24.378	0.001	0.001	0.000	0.000	0.000	0.000
450	A	514	HIS	0	0.079	0.043	23.811	0.009	0.009	0.000	0.000	0.000	0.000
451	A	515	GLU	-1	-0.888	-0.954	24.633	0.077	0.077	0.000	0.000	0.000	0.000
452	A	516	PHE	0	-0.080	-0.034	23.367	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	517	VAL	0	0.030	0.019	19.738	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	518	GLN	0	0.015	-0.002	21.081	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	519	ARG	1	0.907	0.956	23.904	-0.073	-0.073	0.000	0.000	0.000	0.000
456	A	520	HIS	1	0.843	0.931	22.206	-0.089	-0.089	0.000	0.000	0.000	0.000
457	A	521	VAL	0	0.020	0.024	19.283	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	522	LYS	1	0.960	0.983	21.525	-0.095	-0.095	0.000	0.000	0.000	0.000
459	A	523	GLY	0	-0.002	0.023	24.749	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:PHE)