FMO DATABASE

FMODB ID: 525ZZ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	459
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8808294.21535
FMO2-HF: Nuclear repulsion	8628741.136051
FMO2-HF: Total energy	-179553.079299
FMO2-MP2: Total energy	-180083.515143

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.
-23.57	-7.13	18.132	-8.43	-26.14	-0.007

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 : 0.000 / q_NPA : -0.001

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	0.017	-0.006	2.296	-5.224	-0.770	2.718	-2.330	-4.843	0.009
4	A	59	ASP	-1	-0.841	-0.867	3.182	0.121	-0.420	0.049	0.834	-0.343	0.000
5	A	60	LYS	1	0.903	0.940	6.420	0.998	0.998	0.000	0.000	0.000	0.000
6	A	61	ASP	-1	-0.825	-0.885	2.466	-4.113	-1.280	4.231	-2.436	-4.627	-0.008
7	A	62	ASN	0	-0.020	-0.020	3.404	-1.205	-0.157	0.068	-0.300	-0.816	-0.001
8	A	63	TYR	0	0.027	-0.022	2.385	-5.050	-1.516	2.662	-2.366	-3.829	0.004
9	A	64	ILE	0	-0.059	-0.026	3.129	0.826	-0.334	0.145	1.408	-0.393	0.001
10	A	65	LYS	1	0.857	0.934	5.752	-0.437	-0.437	0.000	0.000	0.000	0.000
11	A	66	TRP	0	0.002	0.003	2.445	-6.403	-2.294	4.945	-1.831	-7.222	-0.013
12	A	67	ALA	0	-0.026	0.003	4.393	-0.074	0.072	-0.001	-0.033	-0.111	0.000
13	A	68	GLN	0	0.011	0.020	7.257	-0.241	-0.241	0.000	0.000	0.000	0.000
14	A	78	PRO	0	0.085	0.048	16.510	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	79	THR	0	0.007	-0.013	18.957	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	80	LEU	0	0.024	0.014	21.209	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	81	ALA	0	0.027	0.006	23.098	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	82	ILE	0	0.012	-0.009	24.115	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	83	LEU	0	-0.045	-0.009	21.386	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	84	GLY	0	0.005	0.016	25.459	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	85	PRO	0	0.016	-0.001	24.923	0.001	0.001	0.000	0.000	0.000	0.000
22	A	86	MET	0	0.039	0.025	26.152	0.009	0.009	0.000	0.000	0.000	0.000
23	A	87	ASP	-1	-0.793	-0.852	28.481	0.133	0.133	0.000	0.000	0.000	0.000
24	A	88	VAL	0	-0.015	-0.025	26.565	0.006	0.006	0.000	0.000	0.000	0.000
25	A	89	THR	0	-0.037	-0.032	26.714	0.010	0.010	0.000	0.000	0.000	0.000
26	A	90	VAL	0	0.020	0.009	26.448	0.001	0.001	0.000	0.000	0.000	0.000
27	A	91	PHE	0	0.054	0.017	21.949	0.011	0.011	0.000	0.000	0.000	0.000
28	A	92	LEU	0	-0.010	-0.001	21.954	0.020	0.020	0.000	0.000	0.000	0.000
29	A	93	TRP	0	-0.056	-0.021	23.244	0.009	0.009	0.000	0.000	0.000	0.000
30	A	94	ILE	0	0.013	-0.005	20.068	0.002	0.002	0.000	0.000	0.000	0.000
31	A	95	ASN	0	0.008	-0.011	18.047	0.027	0.027	0.000	0.000	0.000	0.000
32	A	96	ARG	1	0.815	0.916	18.747	-0.136	-0.136	0.000	0.000	0.000	0.000
33	A	97	VAL	0	0.012	0.004	20.241	0.000	0.000	0.000	0.000	0.000	0.000
34	A	98	VAL	0	-0.013	-0.007	14.944	0.000	0.000	0.000	0.000	0.000	0.000
35	A	99	TRP	0	0.050	0.010	10.457	0.008	0.008	0.000	0.000	0.000	0.000
36	A	100	LEU	0	-0.036	-0.017	16.378	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	101	ALA	0	0.000	0.011	16.396	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	102	ALA	0	0.011	-0.005	12.022	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	103	PHE	0	0.001	-0.007	13.494	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	104	ASP	-1	-0.742	-0.865	15.678	0.135	0.135	0.000	0.000	0.000	0.000
41	A	105	ALA	0	-0.022	-0.007	13.183	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	106	LEU	0	-0.019	-0.019	9.333	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	107	ALA	0	0.009	0.003	13.491	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	108	PRO	0	-0.029	0.000	15.997	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	109	TYR	0	0.022	-0.010	13.359	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	110	HIS	0	0.007	0.029	15.137	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	111	GLU	-1	-0.927	-0.959	16.932	0.035	0.035	0.000	0.000	0.000	0.000
48	A	112	THR	0	-0.047	-0.054	20.262	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	113	ALA	0	-0.012	0.007	18.639	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	114	VAL	0	-0.006	0.000	20.782	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	115	GLY	0	0.025	0.026	20.747	0.011	0.011	0.000	0.000	0.000	0.000
52	A	116	VAL	0	-0.123	-0.087	21.506	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	117	TYR	0	-0.058	-0.067	22.694	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	118	SER	0	0.004	0.016	20.750	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	119	GLN	0	-0.033	-0.012	22.041	0.014	0.014	0.000	0.000	0.000	0.000
56	A	120	ILE	0	0.010	0.005	18.682	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	121	PRO	0	-0.016	-0.016	21.833	0.005	0.005	0.000	0.000	0.000	0.000
58	A	122	ARG	1	0.837	0.923	20.306	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	123	ARG	1	0.834	0.909	16.508	0.015	0.015	0.000	0.000	0.000	0.000
60	A	124	PRO	0	0.003	0.008	19.170	0.009	0.009	0.000	0.000	0.000	0.000
61	A	125	SER	0	0.084	0.024	17.963	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	126	SER	0	0.005	-0.001	16.842	0.008	0.008	0.000	0.000	0.000	0.000
63	A	127	GLU	-1	-0.844	-0.884	14.679	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	128	SER	0	0.007	0.003	12.191	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	129	ALA	0	-0.023	0.003	13.093	0.025	0.025	0.000	0.000	0.000	0.000
66	A	130	THR	0	-0.029	-0.027	9.146	0.050	0.050	0.000	0.000	0.000	0.000
67	A	131	ASN	0	0.024	0.000	5.590	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	132	ARG	1	0.869	0.926	5.603	1.341	1.341	0.000	0.000	0.000	0.000
69	A	133	ASN	0	-0.030	-0.031	6.520	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	134	LEU	0	0.017	0.004	7.756	0.049	0.049	0.000	0.000	0.000	0.000
71	A	135	ASN	0	0.009	-0.008	3.219	-1.168	0.068	0.215	-0.447	-1.005	-0.004
72	A	136	ILE	0	-0.002	0.007	5.265	0.136	0.191	-0.001	-0.001	-0.052	0.000
73	A	137	ALA	0	0.004	-0.002	7.395	0.015	0.015	0.000	0.000	0.000	0.000
74	A	138	ALA	0	-0.020	-0.005	7.197	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	139	LEU	0	0.023	0.006	4.700	-0.254	-0.134	-0.001	-0.005	-0.114	0.000
76	A	140	HIS	0	0.038	0.011	8.809	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	141	ALA	0	0.001	0.018	11.954	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	142	GLN	0	0.039	0.032	10.094	0.073	0.073	0.000	0.000	0.000	0.000
79	A	143	HIS	0	0.006	0.000	12.804	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	144	GLY	0	0.010	0.007	14.457	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	145	VAL	0	-0.003	-0.009	16.630	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	146	TRP	0	0.026	0.000	15.728	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	147	LYS	1	0.859	0.933	18.317	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	148	ARG	1	0.841	0.925	19.853	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	149	VAL	0	-0.062	-0.027	21.405	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	150	LEU	0	-0.043	-0.018	19.899	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	151	PRO	0	0.019	0.006	21.506	0.012	0.012	0.000	0.000	0.000	0.000
88	A	152	GLN	0	-0.076	0.016	21.342	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	153	GLN	0	0.036	-0.008	17.347	0.012	0.012	0.000	0.000	0.000	0.000
90	A	154	VAL	0	0.058	-0.003	16.755	0.038	0.038	0.000	0.000	0.000	0.000
91	A	155	ASP	-1	-0.927	-0.972	16.158	0.126	0.126	0.000	0.000	0.000	0.000
92	A	156	GLN	0	-0.012	-0.008	13.353	0.019	0.019	0.000	0.000	0.000	0.000
93	A	157	LEU	0	-0.031	0.003	10.629	0.027	0.027	0.000	0.000	0.000	0.000
94	A	158	ARG	1	0.916	0.942	11.426	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	159	GLU	-1	-0.849	-0.907	12.050	0.118	0.118	0.000	0.000	0.000	0.000
96	A	160	LEU	0	-0.013	-0.010	5.446	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	161	MET	0	-0.057	-0.026	7.302	-0.159	-0.159	0.000	0.000	0.000	0.000
98	A	162	THR	0	0.003	-0.002	8.324	-0.266	-0.266	0.000	0.000	0.000	0.000
99	A	163	ALA	0	-0.036	-0.006	8.035	-0.256	-0.256	0.000	0.000	0.000	0.000
100	A	164	LEU	0	-0.028	-0.027	2.234	-1.859	-1.253	3.102	-0.923	-2.785	0.005
101	A	165	GLY	0	-0.033	-0.015	5.395	-0.529	-0.529	0.000	0.000	0.000	0.000
102	A	166	LEU	0	-0.049	-0.014	6.354	0.255	0.255	0.000	0.000	0.000	0.000
103	A	167	ASP	-1	-0.751	-0.867	9.816	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	168	PRO	0	-0.015	-0.012	12.569	0.066	0.066	0.000	0.000	0.000	0.000
105	A	169	SER	0	-0.084	-0.067	14.253	0.057	0.057	0.000	0.000	0.000	0.000
106	A	170	ASP	-1	-0.863	-0.921	15.401	-0.099	-0.099	0.000	0.000	0.000	0.000
107	A	171	GLU	-1	-0.908	-0.943	16.914	0.060	0.060	0.000	0.000	0.000	0.000
108	A	172	THR	0	-0.034	-0.012	17.232	0.015	0.015	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.806	-0.894	18.774	0.063	0.063	0.000	0.000	0.000	0.000
110	A	174	ASN	0	-0.005	0.002	19.532	0.007	0.007	0.000	0.000	0.000	0.000
111	A	175	LEU	0	0.058	0.006	18.781	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	176	SER	0	-0.035	-0.015	19.057	0.009	0.009	0.000	0.000	0.000	0.000
113	A	177	SER	0	-0.005	0.006	15.375	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	178	PRO	0	0.050	0.025	10.765	0.031	0.031	0.000	0.000	0.000	0.000
115	A	179	VAL	0	0.031	0.014	11.756	0.054	0.054	0.000	0.000	0.000	0.000
116	A	180	GLY	0	0.011	0.007	13.518	0.033	0.033	0.000	0.000	0.000	0.000
117	A	181	ILE	0	-0.037	-0.013	14.849	0.021	0.021	0.000	0.000	0.000	0.000
118	A	182	GLY	0	0.014	0.003	13.527	0.027	0.027	0.000	0.000	0.000	0.000
119	A	183	ASN	0	-0.046	-0.030	14.458	0.049	0.049	0.000	0.000	0.000	0.000
120	A	184	VAL	0	-0.031	-0.016	17.289	0.004	0.004	0.000	0.000	0.000	0.000
121	A	185	ALA	0	-0.005	0.014	16.464	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	186	ALA	0	0.001	-0.002	16.772	0.004	0.004	0.000	0.000	0.000	0.000
123	A	187	LYS	1	0.756	0.870	18.585	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	188	ASN	0	-0.016	-0.032	21.928	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	189	ALA	0	0.001	0.019	20.403	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	190	PHE	0	0.053	0.010	22.265	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	191	ASN	0	-0.018	-0.013	23.841	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	192	ALA	0	-0.018	0.010	25.946	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	193	LEU	0	0.007	-0.004	23.851	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	194	LYS	1	0.825	0.934	27.321	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	195	ASN	0	-0.011	-0.022	28.675	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	196	ASP	-1	-0.808	-0.908	28.626	0.119	0.119	0.000	0.000	0.000	0.000
133	A	197	GLY	0	0.050	0.028	31.774	0.000	0.000	0.000	0.000	0.000	0.000
134	A	198	MET	0	0.051	0.020	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	199	ASN	0	0.019	0.028	32.732	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	200	PHE	0	0.038	0.031	26.210	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	201	LEU	0	0.052	0.015	29.386	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	202	GLY	0	0.003	-0.001	32.408	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	203	TYR	0	-0.009	-0.022	35.561	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	204	GLU	-1	-0.915	-0.951	36.498	0.068	0.068	0.000	0.000	0.000	0.000
141	A	205	GLY	0	-0.016	-0.001	39.204	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	206	ARG	1	0.791	0.889	40.536	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	207	LYS	1	0.965	0.990	41.921	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	208	TYR	0	0.069	0.019	42.272	0.000	0.000	0.000	0.000	0.000	0.000
145	A	209	ASN	0	-0.023	-0.005	41.181	0.002	0.002	0.000	0.000	0.000	0.000
146	A	210	PRO	0	0.068	0.056	36.686	0.000	0.000	0.000	0.000	0.000	0.000
147	A	211	ARG	1	0.916	0.940	37.383	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	212	PRO	0	0.022	0.014	31.903	0.001	0.001	0.000	0.000	0.000	0.000
149	A	213	TRP	0	0.033	0.006	26.719	0.001	0.001	0.000	0.000	0.000	0.000
150	A	214	ALA	0	-0.022	0.011	33.669	0.000	0.000	0.000	0.000	0.000	0.000
151	A	215	ASP	-1	-0.774	-0.860	37.519	0.074	0.074	0.000	0.000	0.000	0.000
152	A	216	TYR	0	-0.046	-0.048	36.769	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	217	THR	0	-0.160	-0.116	40.271	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	218	GLY	0	0.016	0.016	43.104	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	219	TYR	0	-0.087	-0.070	43.243	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	220	GLU	-1	-0.918	-0.960	45.175	0.050	0.050	0.000	0.000	0.000	0.000
157	A	221	PRO	0	-0.063	-0.012	46.348	0.000	0.000	0.000	0.000	0.000	0.000
158	A	222	VAL	0	0.050	0.012	48.383	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	223	ASN	0	-0.078	-0.033	49.904	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	224	THR	0	0.047	0.022	49.934	0.001	0.001	0.000	0.000	0.000	0.000
161	A	225	ALA	0	0.050	0.023	48.080	0.000	0.000	0.000	0.000	0.000	0.000
162	A	226	PHE	0	0.013	-0.002	49.753	0.000	0.000	0.000	0.000	0.000	0.000
163	A	227	LYS	1	0.870	0.926	53.117	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	228	VAL	0	0.034	0.024	52.023	0.001	0.001	0.000	0.000	0.000	0.000
165	A	229	ASN	0	0.001	0.001	54.449	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	230	ASN	0	0.016	-0.005	53.292	0.000	0.000	0.000	0.000	0.000	0.000
167	A	231	PRO	0	0.086	0.052	52.599	0.002	0.002	0.000	0.000	0.000	0.000
168	A	232	SER	0	-0.009	0.029	51.496	0.001	0.001	0.000	0.000	0.000	0.000
169	A	233	ARG	1	0.832	0.890	48.644	-0.055	-0.055	0.000	0.000	0.000	0.000
170	A	234	TRP	0	0.002	0.021	41.452	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	235	GLN	0	-0.019	-0.012	46.516	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	236	PRO	0	-0.020	0.023	44.311	0.003	0.003	0.000	0.000	0.000	0.000
173	A	237	GLN	0	-0.012	-0.034	43.503	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	238	LEU	0	0.013	-0.001	44.194	0.002	0.002	0.000	0.000	0.000	0.000
175	A	239	GLN	0	-0.009	0.000	38.652	0.001	0.001	0.000	0.000	0.000	0.000
176	A	240	ALA	0	0.040	0.016	41.318	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	241	HIS	0	-0.015	-0.019	37.577	0.006	0.006	0.000	0.000	0.000	0.000
178	A	242	ASN	0	0.045	0.006	37.072	0.005	0.005	0.000	0.000	0.000	0.000
179	A	243	ALA	0	-0.010	0.005	36.492	0.005	0.005	0.000	0.000	0.000	0.000
180	A	244	ARG	1	0.730	0.820	32.125	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	245	ARG	1	0.908	0.952	26.784	-0.167	-0.167	0.000	0.000	0.000	0.000
182	A	246	ALA	0	0.028	0.005	32.127	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	247	GLY	0	0.038	0.019	32.051	0.007	0.007	0.000	0.000	0.000	0.000
184	A	248	GLY	0	-0.045	-0.006	33.436	0.000	0.000	0.000	0.000	0.000	0.000
185	A	249	GLY	0	-0.034	-0.035	31.727	0.011	0.011	0.000	0.000	0.000	0.000
186	A	250	PRO	0	-0.069	-0.027	29.509	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	251	GLY	0	0.011	0.012	32.624	0.000	0.000	0.000	0.000	0.000	0.000
188	A	252	ASP	-1	-0.890	-0.942	36.029	0.079	0.079	0.000	0.000	0.000	0.000
189	A	253	LEU	0	-0.026	-0.039	39.331	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	254	GLY	0	-0.001	0.001	41.426	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	255	ILE	0	0.008	0.028	42.588	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	256	TYR	0	-0.009	-0.003	43.342	0.004	0.004	0.000	0.000	0.000	0.000
193	A	257	VAL	0	0.000	0.008	40.818	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	258	THR	0	-0.019	-0.024	44.269	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	259	GLN	0	-0.039	-0.003	39.024	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	260	HIS	0	0.024	-0.018	40.326	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	261	PHE	0	0.000	0.001	37.654	0.005	0.005	0.000	0.000	0.000	0.000
198	A	262	VAL	0	0.036	0.017	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	263	THR	0	0.015	0.023	32.056	0.003	0.003	0.000	0.000	0.000	0.000
200	A	264	PRO	0	0.039	0.025	35.397	0.003	0.003	0.000	0.000	0.000	0.000
201	A	265	GLN	0	-0.007	-0.005	34.359	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	266	THR	0	-0.003	-0.007	31.535	0.002	0.002	0.000	0.000	0.000	0.000
203	A	267	ALA	0	-0.056	-0.022	34.149	0.002	0.002	0.000	0.000	0.000	0.000
204	A	268	ARG	1	0.887	0.934	36.490	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	269	THR	0	-0.030	0.014	30.308	0.000	0.000	0.000	0.000	0.000	0.000
206	A	270	LYS	1	0.927	0.982	29.228	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	271	ALA	0	0.020	0.021	29.835	0.009	0.009	0.000	0.000	0.000	0.000
208	A	272	HIS	0	-0.071	-0.063	26.136	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	273	ILE	0	0.000	0.010	26.821	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	274	PHE	0	-0.031	-0.017	29.493	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	275	ARG	1	0.935	0.960	33.100	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	276	ASP	-1	-0.836	-0.903	35.827	0.067	0.067	0.000	0.000	0.000	0.000
213	A	277	PRO	0	0.030	0.015	35.987	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	278	SER	0	-0.053	-0.036	37.866	0.000	0.000	0.000	0.000	0.000	0.000
215	A	279	ARG	1	0.879	0.945	36.638	-0.077	-0.077	0.000	0.000	0.000	0.000
216	A	280	PHE	0	0.015	0.022	35.304	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	281	ARG	1	0.957	0.975	39.698	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	282	ILE	0	0.062	0.022	39.803	0.002	0.002	0.000	0.000	0.000	0.000
219	A	283	PRO	0	-0.021	0.015	43.222	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	284	ARG	1	0.929	0.943	45.503	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	285	PRO	0	0.006	0.016	45.694	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	286	GLU	-1	-0.822	-0.898	47.648	0.059	0.059	0.000	0.000	0.000	0.000
223	A	287	PHE	0	0.007	0.000	44.745	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	288	SER	0	0.050	0.028	47.792	0.001	0.001	0.000	0.000	0.000	0.000
225	A	289	ASP	-1	-0.836	-0.879	49.929	0.049	0.049	0.000	0.000	0.000	0.000
226	A	290	HIS	0	-0.006	-0.044	53.038	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	291	THR	0	-0.053	-0.036	55.338	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	292	ASN	0	-0.039	-0.013	54.394	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	293	THR	0	0.044	0.004	56.296	0.001	0.001	0.000	0.000	0.000	0.000
230	A	294	ARG	1	0.966	0.979	57.039	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	295	ALA	0	-0.015	0.001	53.001	0.001	0.001	0.000	0.000	0.000	0.000
232	A	296	TYR	0	-0.026	0.001	51.760	0.002	0.002	0.000	0.000	0.000	0.000
233	A	297	LYS	1	0.847	0.884	52.216	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	298	ARG	1	0.867	0.940	49.752	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	299	SER	0	0.029	0.015	47.972	0.002	0.002	0.000	0.000	0.000	0.000
236	A	300	VAL	0	-0.027	-0.024	48.151	0.003	0.003	0.000	0.000	0.000	0.000
237	A	301	ASP	-1	-0.748	-0.841	49.432	0.055	0.055	0.000	0.000	0.000	0.000
238	A	302	GLU	-1	-0.823	-0.903	46.692	0.066	0.066	0.000	0.000	0.000	0.000
239	A	303	ILE	0	-0.037	-0.006	43.307	0.003	0.003	0.000	0.000	0.000	0.000
240	A	304	ILE	0	-0.038	-0.026	46.089	0.002	0.002	0.000	0.000	0.000	0.000
241	A	305	ASP	-1	-0.856	-0.926	48.572	0.060	0.060	0.000	0.000	0.000	0.000
242	A	306	ALA	0	-0.049	-0.016	42.869	0.001	0.001	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.018	0.000	44.054	0.001	0.001	0.000	0.000	0.000	0.000
244	A	308	ALA	0	-0.007	-0.011	45.359	0.001	0.001	0.000	0.000	0.000	0.000
245	A	309	ASN	0	-0.009	-0.011	45.814	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	310	LEU	0	-0.056	0.013	39.934	0.003	0.003	0.000	0.000	0.000	0.000
247	A	311	ASN	0	0.031	0.008	39.735	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	312	ASP	-1	-0.805	-0.918	37.345	0.095	0.095	0.000	0.000	0.000	0.000
249	A	313	GLU	-1	-0.936	-0.951	34.729	0.111	0.111	0.000	0.000	0.000	0.000
250	A	314	ARG	1	0.881	0.917	34.920	-0.082	-0.082	0.000	0.000	0.000	0.000
251	A	315	LYS	1	0.840	0.914	36.016	-0.088	-0.088	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.062	0.030	31.548	0.004	0.004	0.000	0.000	0.000	0.000
253	A	317	LEU	0	0.003	0.003	30.459	0.009	0.009	0.000	0.000	0.000	0.000
254	A	318	ALA	0	-0.003	-0.005	31.460	0.005	0.005	0.000	0.000	0.000	0.000
255	A	319	GLU	-1	-0.745	-0.874	30.655	0.141	0.141	0.000	0.000	0.000	0.000
256	A	320	ILE	0	-0.020	-0.007	26.068	0.009	0.009	0.000	0.000	0.000	0.000
257	A	321	MET	0	-0.057	-0.017	27.028	0.013	0.013	0.000	0.000	0.000	0.000
258	A	322	GLU	-1	-0.820	-0.890	29.086	0.134	0.134	0.000	0.000	0.000	0.000
259	A	323	ASN	0	-0.026	-0.007	24.066	0.008	0.008	0.000	0.000	0.000	0.000
260	A	324	LYS	1	0.767	0.800	24.787	-0.161	-0.161	0.000	0.000	0.000	0.000
261	A	325	LEU	0	-0.021	-0.006	20.105	0.013	0.013	0.000	0.000	0.000	0.000
262	A	326	TRP	0	0.012	0.013	18.820	0.014	0.014	0.000	0.000	0.000	0.000
263	A	327	GLY	0	0.062	0.027	19.975	0.016	0.016	0.000	0.000	0.000	0.000
264	A	328	ILE	0	-0.029	-0.014	20.307	0.006	0.006	0.000	0.000	0.000	0.000
265	A	329	GLY	0	0.025	0.016	17.343	0.009	0.009	0.000	0.000	0.000	0.000
266	A	330	HIS	0	-0.004	-0.019	16.154	0.054	0.054	0.000	0.000	0.000	0.000
267	A	331	SER	0	-0.016	-0.009	17.591	0.003	0.003	0.000	0.000	0.000	0.000
268	A	332	SER	0	0.008	-0.012	16.317	0.005	0.005	0.000	0.000	0.000	0.000
269	A	333	ILE	0	-0.020	0.004	12.016	0.005	0.005	0.000	0.000	0.000	0.000
270	A	334	VAL	0	0.004	0.008	14.217	0.007	0.007	0.000	0.000	0.000	0.000
271	A	335	ILE	0	0.019	0.019	16.423	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	336	ALA	0	0.009	0.004	13.257	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	337	ASN	0	-0.075	-0.066	10.935	0.005	0.005	0.000	0.000	0.000	0.000
274	A	338	LYS	1	0.822	0.920	13.332	-0.193	-0.193	0.000	0.000	0.000	0.000
275	A	339	TYR	0	-0.053	-0.042	16.535	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	340	ASH	0	-0.076	-0.063	10.532	0.023	0.023	0.000	0.000	0.000	0.000
277	A	341	GLN	0	-0.009	-0.011	12.358	0.023	0.023	0.000	0.000	0.000	0.000
278	A	342	ASN	0	-0.103	-0.055	12.974	0.004	0.004	0.000	0.000	0.000	0.000
279	A	343	ASN	0	0.032	0.009	9.744	-0.060	-0.060	0.000	0.000	0.000	0.000
280	A	344	GLU	-1	-0.896	-0.949	12.973	0.218	0.218	0.000	0.000	0.000	0.000
281	A	345	MET	0	0.055	0.055	12.868	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	346	GLY	0	0.018	0.054	10.374	0.029	0.029	0.000	0.000	0.000	0.000
283	A	347	VAL	0	0.057	0.018	5.851	0.026	0.026	0.000	0.000	0.000	0.000
284	A	348	HIS	0	-0.004	-0.005	8.651	0.034	0.034	0.000	0.000	0.000	0.000
285	A	349	GLY	0	0.052	0.024	12.180	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	350	TRP	0	0.094	0.039	9.841	0.015	0.015	0.000	0.000	0.000	0.000
287	A	351	CYS	0	-0.042	-0.011	11.202	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	352	HIS	0	-0.066	-0.039	12.705	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	353	TRP	0	0.046	0.036	14.534	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	354	MET	0	0.003	0.005	12.268	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	355	LEU	0	-0.017	-0.005	15.560	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	356	ALA	0	-0.007	-0.011	18.271	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	357	HIS	0	0.063	0.041	18.203	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	358	VAL	0	0.004	-0.016	18.210	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	359	LEU	0	-0.072	-0.019	20.893	-0.020	-0.020	0.000	0.000	0.000	0.000
296	A	360	ALA	0	0.039	0.008	23.429	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	361	THR	0	-0.029	-0.007	21.798	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	362	PHE	0	0.008	-0.017	24.528	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	363	GLU	-1	-0.731	-0.846	26.162	0.127	0.127	0.000	0.000	0.000	0.000
300	A	364	PRO	0	0.017	0.013	27.901	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	365	LEU	0	-0.023	-0.006	27.952	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	366	ILE	0	0.011	0.024	29.865	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	367	ALA	0	-0.015	-0.005	33.355	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	368	ALA	0	-0.002	-0.005	34.129	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	369	TRP	0	0.037	-0.009	33.289	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	370	HIS	0	-0.029	0.003	36.869	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	371	HIS	0	0.014	-0.020	39.166	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	372	LYS	1	0.812	0.941	35.813	-0.103	-0.103	0.000	0.000	0.000	0.000
309	A	373	THR	0	-0.049	-0.028	40.304	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	374	ARG	1	0.887	0.955	42.699	-0.068	-0.068	0.000	0.000	0.000	0.000
311	A	375	PHE	0	-0.016	-0.026	43.557	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	376	ASP	-1	-0.766	-0.831	44.728	0.064	0.064	0.000	0.000	0.000	0.000
313	A	377	ALA	0	0.015	0.016	44.417	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	378	VAL	0	-0.019	-0.011	44.763	0.004	0.004	0.000	0.000	0.000	0.000
315	A	379	ARG	1	0.837	0.902	37.402	-0.093	-0.093	0.000	0.000	0.000	0.000
316	A	380	PRO	0	0.071	0.027	42.983	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	381	VAL	0	0.058	0.035	45.226	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	382	THR	0	-0.022	-0.003	47.103	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	383	ALA	0	0.013	0.006	48.962	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	384	ILE	0	0.034	0.017	47.512	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	385	ARG	1	0.929	0.954	47.935	-0.066	-0.066	0.000	0.000	0.000	0.000
322	A	386	HIS	0	-0.019	0.004	53.269	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	387	VAL	0	-0.024	0.003	54.563	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	388	TYR	0	-0.019	-0.053	54.072	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	389	GLY	0	-0.022	-0.003	56.895	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	390	ASN	0	0.004	0.005	56.331	0.003	0.003	0.000	0.000	0.000	0.000
327	A	391	ARG	1	0.887	0.959	58.478	-0.044	-0.044	0.000	0.000	0.000	0.000
328	A	392	LYS	1	0.878	0.946	56.585	-0.048	-0.048	0.000	0.000	0.000	0.000
329	A	393	ILE	0	0.000	0.013	51.301	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	394	ARG	1	0.886	0.909	52.772	-0.053	-0.053	0.000	0.000	0.000	0.000
331	A	395	ALA	0	-0.002	-0.009	48.539	0.001	0.001	0.000	0.000	0.000	0.000
332	A	396	TRP	0	0.019	0.024	41.038	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	397	GLY	0	-0.008	-0.015	46.867	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	398	GLY	0	0.009	0.008	44.380	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	399	VAL	0	0.008	-0.008	40.438	0.000	0.000	0.000	0.000	0.000	0.000
336	A	400	GLY	0	0.005	-0.002	42.704	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	401	MET	0	-0.049	-0.012	44.398	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	402	GLY	0	-0.013	0.003	45.778	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	403	THR	0	-0.036	-0.037	46.926	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	404	VAL	0	-0.021	0.007	49.342	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	405	ASP	-1	-0.812	-0.870	52.395	0.051	0.051	0.000	0.000	0.000	0.000
342	A	406	ILE	0	-0.017	-0.003	49.777	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	407	ARG	1	0.919	0.965	53.956	-0.046	-0.046	0.000	0.000	0.000	0.000
344	A	408	ALA	0	0.028	0.002	52.776	0.002	0.002	0.000	0.000	0.000	0.000
345	A	409	SER	0	-0.063	-0.056	51.745	0.002	0.002	0.000	0.000	0.000	0.000
346	A	410	GLU	-1	-0.907	-0.964	51.222	0.053	0.053	0.000	0.000	0.000	0.000
347	A	411	TRP	0	-0.040	-0.015	44.525	0.003	0.003	0.000	0.000	0.000	0.000
348	A	412	SER	0	-0.029	-0.018	43.611	0.001	0.001	0.000	0.000	0.000	0.000
349	A	413	SER	0	-0.057	-0.031	40.676	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	414	TYR	0	-0.054	-0.047	35.270	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	415	LEU	0	-0.006	0.012	33.906	0.003	0.003	0.000	0.000	0.000	0.000
352	A	416	PRO	0	0.033	0.026	35.394	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	417	VAL	0	0.010	0.003	36.885	0.004	0.004	0.000	0.000	0.000	0.000
354	A	418	GLY	0	0.028	0.017	36.278	0.000	0.000	0.000	0.000	0.000	0.000
355	A	419	ASP	-1	-0.829	-0.900	35.747	0.104	0.104	0.000	0.000	0.000	0.000
356	A	420	HIS	0	0.048	0.007	34.245	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	421	PRO	0	0.021	0.022	39.211	0.000	0.000	0.000	0.000	0.000	0.000
358	A	422	GLU	-1	-0.784	-0.853	39.755	0.088	0.088	0.000	0.000	0.000	0.000
359	A	423	TYR	0	-0.044	-0.007	40.296	0.003	0.003	0.000	0.000	0.000	0.000
360	A	424	PRO	0	0.019	0.003	37.500	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	425	SER	0	0.084	0.016	35.005	0.003	0.003	0.000	0.000	0.000	0.000
362	A	426	GLY	0	0.035	0.012	32.990	0.002	0.002	0.000	0.000	0.000	0.000
363	A	427	SER	0	0.030	0.016	30.001	0.008	0.008	0.000	0.000	0.000	0.000
364	A	428	THR	0	0.061	0.030	30.007	0.005	0.005	0.000	0.000	0.000	0.000
365	A	429	SER	0	-0.038	-0.032	31.445	0.000	0.000	0.000	0.000	0.000	0.000
366	A	430	LEU	0	-0.012	-0.003	25.347	0.000	0.000	0.000	0.000	0.000	0.000
367	A	431	CYM	-1	-0.675	-0.705	26.895	0.177	0.177	0.000	0.000	0.000	0.000
368	A	432	SER	0	-0.028	-0.025	27.725	0.004	0.004	0.000	0.000	0.000	0.000
369	A	433	ALA	0	-0.027	0.002	27.906	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	434	THR	0	-0.032	-0.045	22.355	0.007	0.007	0.000	0.000	0.000	0.000
371	A	435	SER	0	0.010	-0.005	24.429	0.008	0.008	0.000	0.000	0.000	0.000
372	A	436	GLN	0	-0.008	0.003	26.362	0.003	0.003	0.000	0.000	0.000	0.000
373	A	437	ALA	0	-0.019	-0.011	23.404	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	438	ALA	0	0.002	0.006	21.948	0.002	0.002	0.000	0.000	0.000	0.000
375	A	439	ARG	1	0.833	0.911	22.921	-0.124	-0.124	0.000	0.000	0.000	0.000
376	A	440	ARG	1	0.738	0.839	25.951	-0.115	-0.115	0.000	0.000	0.000	0.000
377	A	441	TYR	0	-0.113	-0.071	16.271	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	442	PHE	0	-0.025	-0.040	16.723	0.004	0.004	0.000	0.000	0.000	0.000
379	A	443	ASP	-1	-0.942	-0.935	22.254	0.105	0.105	0.000	0.000	0.000	0.000
380	A	444	SER	0	0.024	0.009	24.110	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	445	ASP	-1	-0.763	-0.849	25.627	0.136	0.136	0.000	0.000	0.000	0.000
382	A	446	GLU	-1	-0.822	-0.877	23.115	0.159	0.159	0.000	0.000	0.000	0.000
383	A	447	LEU	0	-0.026	-0.029	21.407	0.011	0.011	0.000	0.000	0.000	0.000
384	A	448	ASP	-1	-0.904	-0.945	21.941	0.179	0.179	0.000	0.000	0.000	0.000
385	A	449	TRP	0	0.021	0.012	21.167	0.016	0.016	0.000	0.000	0.000	0.000
386	A	450	THR	0	-0.002	-0.001	23.030	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	451	ILE	0	-0.057	-0.023	23.068	0.019	0.019	0.000	0.000	0.000	0.000
388	A	452	ASN	0	0.015	0.006	24.713	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	453	TYR	0	0.004	-0.011	26.162	0.014	0.014	0.000	0.000	0.000	0.000
390	A	454	PRO	0	0.031	0.022	27.322	-0.010	-0.010	0.000	0.000	0.000	0.000
391	A	455	ALA	0	0.050	0.034	30.428	0.000	0.000	0.000	0.000	0.000	0.000
392	A	456	GLY	0	-0.098	-0.040	33.495	0.002	0.002	0.000	0.000	0.000	0.000
393	A	457	SER	0	-0.032	-0.046	29.027	0.004	0.004	0.000	0.000	0.000	0.000
394	A	458	THR	0	-0.062	-0.044	30.262	0.006	0.006	0.000	0.000	0.000	0.000
395	A	459	VAL	0	-0.010	-0.017	29.403	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	460	VAL	0	-0.081	-0.032	32.552	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	461	GLU	-1	-0.792	-0.868	36.003	0.083	0.083	0.000	0.000	0.000	0.000
398	A	462	PRO	0	0.034	0.033	33.988	0.000	0.000	0.000	0.000	0.000	0.000
399	A	463	GLY	0	-0.036	-0.023	35.251	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	464	ILE	0	-0.067	-0.021	36.951	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	465	THR	0	-0.041	-0.022	36.407	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	466	PRO	0	0.013	0.004	33.283	0.005	0.005	0.000	0.000	0.000	0.000
403	A	467	GLY	0	0.051	0.029	36.302	0.001	0.001	0.000	0.000	0.000	0.000
404	A	468	LYS	1	0.809	0.901	37.580	-0.088	-0.088	0.000	0.000	0.000	0.000
405	A	469	ASP	-1	-0.828	-0.922	31.890	0.134	0.134	0.000	0.000	0.000	0.000
406	A	470	LEU	0	-0.026	-0.006	31.942	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	471	SER	0	-0.026	-0.021	28.101	0.009	0.009	0.000	0.000	0.000	0.000
408	A	472	ILE	0	-0.001	-0.007	28.610	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	473	HIS	0	0.059	0.046	25.551	0.016	0.016	0.000	0.000	0.000	0.000
410	A	474	ILE	0	-0.015	-0.001	26.238	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	475	PRO	0	-0.014	-0.004	26.204	0.009	0.009	0.000	0.000	0.000	0.000
412	A	476	THR	0	-0.003	-0.036	26.955	0.003	0.003	0.000	0.000	0.000	0.000
413	A	477	TRP	0	0.048	0.019	20.777	0.006	0.006	0.000	0.000	0.000	0.000
414	A	478	THR	0	-0.051	-0.049	27.406	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	479	ASP	-1	-0.881	-0.955	30.550	0.119	0.119	0.000	0.000	0.000	0.000
416	A	480	PHE	0	0.045	0.019	24.665	0.002	0.002	0.000	0.000	0.000	0.000
417	A	481	THR	0	-0.016	0.000	28.801	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	482	ARG	1	0.837	0.904	30.574	-0.099	-0.099	0.000	0.000	0.000	0.000
419	A	483	THR	0	0.048	0.019	31.372	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	484	CYS	0	-0.102	-0.087	29.458	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	485	ALA	0	0.012	0.003	31.531	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	486	THR	0	0.058	0.011	34.685	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	487	SER	0	-0.024	-0.009	33.269	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	488	ARG	1	0.795	0.875	32.848	-0.130	-0.130	0.000	0.000	0.000	0.000
425	A	489	VAL	0	-0.016	0.001	36.551	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	490	TRP	0	0.019	-0.001	34.926	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	491	GLY	0	0.022	0.000	37.294	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	492	GLY	0	-0.004	0.002	38.293	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	493	VAL	0	-0.013	-0.009	36.555	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	494	HIS	0	-0.102	-0.047	36.695	0.004	0.004	0.000	0.000	0.000	0.000
431	A	495	PHE	0	0.015	0.004	40.488	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	496	GLN	0	0.008	-0.010	41.070	0.004	0.004	0.000	0.000	0.000	0.000
433	A	497	THR	0	0.020	-0.005	42.119	0.002	0.002	0.000	0.000	0.000	0.000
434	A	498	THR	0	-0.046	-0.052	39.528	0.000	0.000	0.000	0.000	0.000	0.000
435	A	499	VAL	0	-0.021	0.003	37.165	0.003	0.003	0.000	0.000	0.000	0.000
436	A	500	ASP	-1	-0.760	-0.845	37.757	0.087	0.087	0.000	0.000	0.000	0.000
437	A	501	ARG	1	0.853	0.900	39.631	-0.067	-0.067	0.000	0.000	0.000	0.000
438	A	502	THR	0	-0.073	-0.061	34.840	0.001	0.001	0.000	0.000	0.000	0.000
439	A	503	ILE	0	0.005	0.019	34.150	0.005	0.005	0.000	0.000	0.000	0.000
440	A	504	ASP	-1	-0.865	-0.904	34.799	0.088	0.088	0.000	0.000	0.000	0.000
441	A	505	PHE	0	-0.095	-0.040	35.721	0.000	0.000	0.000	0.000	0.000	0.000
442	A	506	GLY	0	0.000	-0.023	32.668	0.001	0.001	0.000	0.000	0.000	0.000
443	A	507	GLU	-1	-0.839	-0.908	31.474	0.110	0.110	0.000	0.000	0.000	0.000
444	A	508	GLN	0	-0.001	-0.031	31.309	0.000	0.000	0.000	0.000	0.000	0.000
445	A	509	PHE	0	-0.025	-0.018	29.954	0.000	0.000	0.000	0.000	0.000	0.000
446	A	510	GLY	0	0.066	0.036	26.910	0.006	0.006	0.000	0.000	0.000	0.000
447	A	511	ASP	-1	-0.794	-0.863	26.849	0.116	0.116	0.000	0.000	0.000	0.000
448	A	512	LEU	0	-0.044	-0.024	28.815	0.000	0.000	0.000	0.000	0.000	0.000
449	A	513	ALA	0	-0.045	-0.018	24.543	0.000	0.000	0.000	0.000	0.000	0.000
450	A	514	HIS	0	0.088	0.043	23.831	0.013	0.013	0.000	0.000	0.000	0.000
451	A	515	GLU	-1	-0.854	-0.915	24.757	0.098	0.098	0.000	0.000	0.000	0.000
452	A	516	PHE	0	-0.085	-0.038	23.636	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	517	VAL	0	0.036	0.017	19.810	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	518	GLN	0	0.052	0.026	21.770	-0.015	-0.015	0.000	0.000	0.000	0.000
455	A	519	ARG	1	0.916	0.961	23.964	-0.106	-0.106	0.000	0.000	0.000	0.000
456	A	520	HIS	1	0.835	0.917	22.117	-0.129	-0.129	0.000	0.000	0.000	0.000
457	A	521	VAL	0	0.014	0.020	19.151	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	522	LYS	1	0.902	0.950	21.504	-0.112	-0.112	0.000	0.000	0.000	0.000
459	A	523	GLY	0	0.001	0.025	24.698	-0.009	-0.009	0.000	0.000	0.000	0.000

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