FMO DATABASE

FMODB ID: 6Y9NZ

Calculation Name: 3OH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OH8

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	464
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8493225.97274
FMO2-HF: Nuclear repulsion	8316648.471826
FMO2-HF: Total energy	-176577.500915
FMO2-MP2: Total energy	-177099.821816

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)

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

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.
-32.219	-29.467	30.487	-15.93	-17.305	-0.074

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.057

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	THR	0	0.014	0.035	3.870	0.784	2.461	-0.020	-0.909	-0.749	0.000
4	A	5	THR	0	-0.005	-0.004	6.715	-0.388	-0.388	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.015	-0.015	10.188	0.117	0.117	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.025	-0.007	13.318	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.046	0.024	16.587	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.021	0.016	19.507	0.000	0.000	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.024	0.006	22.517	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.052	0.007	25.306	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.060	0.032	25.528	0.017	0.017	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.810	0.873	21.961	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.961	-0.975	24.216	0.217	0.217	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.061	0.030	26.304	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.003	0.001	20.651	0.022	0.022	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.005	0.012	18.880	0.053	0.053	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.822	-0.901	22.590	0.283	0.283	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.055	0.027	20.036	0.029	0.029	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.048	-0.051	17.358	0.091	0.091	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.115	-0.070	21.046	0.018	0.018	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.779	0.903	23.400	-0.272	-0.272	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.771	0.852	23.997	-0.197	-0.197	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.048	0.022	24.329	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.050	0.033	20.833	0.020	0.020	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.023	-0.022	16.961	0.043	0.043	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.059	-0.027	18.560	0.042	0.042	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.771	0.856	20.876	-0.333	-0.333	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.033	0.021	16.295	0.014	0.014	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.059	-0.042	15.703	0.123	0.123	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.014	0.004	12.562	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.030	0.008	15.877	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.006	0.023	12.954	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.006	0.009	11.464	0.009	0.009	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.012	0.011	15.656	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.025	-0.025	13.357	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.034	0.009	17.230	0.019	0.019	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.027	0.045	18.979	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.046	-0.040	20.890	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.070	-0.038	23.085	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.058	0.021	22.667	0.033	0.033	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.021	0.002	20.931	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.854	-0.917	22.851	0.258	0.258	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.830	0.878	23.753	-0.294	-0.294	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.025	0.001	18.624	0.026	0.026	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.016	0.007	18.865	0.047	0.047	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.860	-0.917	19.904	0.328	0.328	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.061	0.031	21.385	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.034	-0.033	19.535	0.039	0.039	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.036	-0.015	18.055	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.016	-0.005	18.535	0.036	0.036	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.034	0.008	16.136	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.022	-0.009	19.661	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.016	0.002	15.431	0.048	0.048	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.034	0.015	18.229	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.005	-0.010	21.371	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.005	0.015	24.144	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.021	0.001	18.989	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.941	0.959	20.420	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.013	0.002	10.836	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.007	-0.005	16.664	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.047	0.054	14.636	0.028	0.028	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.922	0.947	15.099	-0.519	-0.519	0.000	0.000	0.000	0.000
63	A	64	HIS	1	0.864	0.957	15.244	-0.533	-0.533	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.808	-0.882	14.342	0.559	0.559	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.057	0.022	16.628	0.014	0.014	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.075	-0.056	16.598	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.018	0.012	14.978	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.041	-0.013	15.988	0.058	0.058	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.028	0.013	18.809	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.046	0.018	21.159	0.039	0.039	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.042	0.024	23.425	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.035	-0.014	20.718	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.750	0.836	14.685	-0.420	-0.420	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.024	0.008	15.463	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.016	-0.002	11.195	0.141	0.141	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.831	-0.880	11.398	0.841	0.841	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.010	-0.007	10.716	0.225	0.225	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.066	-0.026	11.346	-0.160	-0.160	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.009	0.011	12.102	0.016	0.016	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.015	-0.009	14.783	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.008	-0.027	13.892	0.073	0.073	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.006	0.005	14.749	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.065	0.027	12.811	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.942	0.956	11.633	0.298	0.298	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.013	0.018	8.623	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.025	0.019	8.067	0.267	0.267	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.001	0.013	9.282	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.067	-0.050	8.126	-0.139	-0.139	0.000	0.000	0.000	0.000
89	A	90	TRP	0	0.071	0.052	5.886	0.296	0.296	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.886	0.921	6.459	-1.392	-1.392	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.041	-0.029	6.408	0.908	0.908	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.034	0.024	8.043	-0.393	-0.393	0.000	0.000	0.000	0.000
93	A	94	HIS	1	0.770	0.861	9.990	-1.117	-1.117	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.077	0.040	12.773	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.006	-0.003	15.019	0.025	0.025	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.014	-0.005	18.364	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.793	-0.864	20.963	0.219	0.219	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.040	-0.038	21.843	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.773	-0.868	24.673	0.135	0.135	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.004	0.012	28.206	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.020	0.006	26.000	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.030	-0.035	20.294	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.045	-0.018	17.465	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.016	-0.007	14.312	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.020	-0.023	11.311	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.750	-0.842	8.922	1.350	1.350	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.015	-0.011	6.503	0.048	0.048	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.029	-0.024	2.640	-1.229	-0.416	0.218	-0.289	-0.743	-0.001
109	A	110	SER	0	0.041	0.032	2.412	1.732	3.733	2.786	-2.364	-2.423	-0.011
110	A	111	THR	0	0.015	-0.030	2.365	-5.918	-4.699	3.631	-1.807	-3.043	0.013
111	A	112	ARG	1	0.951	0.965	2.356	-3.632	-2.801	2.768	-1.268	-2.331	-0.019
112	A	113	LEU	0	-0.031	0.008	3.089	-1.145	-0.045	0.029	-0.523	-0.606	0.001
113	A	114	PRO	0	0.063	0.053	1.650	-11.989	-20.046	16.430	-5.534	-2.838	-0.044
114	A	115	ALA	0	0.105	0.055	3.601	1.383	2.043	0.027	-0.245	-0.442	0.001
115	A	116	SER	0	0.067	0.028	4.307	0.576	0.719	0.000	-0.023	-0.119	0.000
116	A	117	THR	0	-0.121	-0.068	4.981	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.046	-0.031	2.755	-1.259	-0.393	1.101	-0.695	-1.271	0.009
118	A	119	THR	0	0.044	0.032	6.502	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.109	0.064	9.178	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.059	-0.029	8.860	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.029	-0.032	5.697	-0.227	-0.227	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.048	0.038	10.818	-0.146	-0.146	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.015	-0.019	13.904	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.828	0.899	11.118	-1.192	-1.192	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.004	0.009	12.549	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.009	-0.034	16.450	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.002	-0.013	18.629	-0.066	-0.066	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.029	-0.004	18.406	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.018	-0.013	20.327	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.766	-0.894	22.529	0.205	0.205	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.749	-0.817	23.503	0.326	0.326	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.023	-0.006	22.950	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.873	0.931	26.031	-0.255	-0.255	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.020	0.011	28.125	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.014	-0.002	27.668	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.029	-0.003	30.423	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.882	0.940	28.981	-0.213	-0.213	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.016	0.004	33.465	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.080	-0.049	34.951	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.064	-0.038	36.722	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.040	-0.014	38.244	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.030	-0.014	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.864	-0.913	41.458	0.122	0.122	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.003	0.005	38.410	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.072	-0.053	37.907	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.073	-0.042	36.058	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.039	0.032	37.851	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.051	-0.030	37.917	0.013	0.013	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.009	-0.004	37.272	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.017	0.018	38.312	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.015	-0.003	34.487	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.025	0.016	37.993	0.006	0.006	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.038	0.009	36.593	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.017	-0.019	33.315	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.787	0.858	30.967	-0.164	-0.164	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.001	0.006	30.448	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.031	-0.017	26.025	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.089	0.042	28.567	0.017	0.017	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.084	0.054	30.846	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.880	0.951	24.352	-0.305	-0.305	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.000	-0.003	26.394	0.015	0.015	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.054	0.032	27.362	0.011	0.011	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.022	-0.026	29.839	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.044	-0.020	25.046	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.021	0.033	26.990	0.017	0.017	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.031	0.009	28.219	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.028	-0.006	28.517	0.013	0.013	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.035	-0.034	24.036	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.006	-0.001	27.168	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.024	-0.009	30.373	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.032	0.036	32.048	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.792	-0.887	33.166	0.222	0.222	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.044	-0.025	32.872	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.013	0.019	35.546	0.005	0.005	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.024	0.016	31.090	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.046	0.034	36.801	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.044	-0.038	35.718	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.881	0.925	37.890	-0.130	-0.130	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.843	0.902	36.034	-0.146	-0.146	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.829	-0.897	35.752	0.152	0.152	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.059	0.047	36.170	0.012	0.012	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.951	0.973	28.863	-0.237	-0.237	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.033	-0.006	34.993	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.018	0.020	35.485	0.010	0.010	0.000	0.000	0.000	0.000
185	A	186	LYN	0	-0.080	0.000	31.647	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.852	0.913	37.869	-0.123	-0.123	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.049	-0.027	40.870	0.005	0.005	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.027	0.007	40.869	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.790	-0.890	44.090	0.087	0.087	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.056	-0.053	44.474	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.004	-0.010	47.035	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.071	-0.030	50.453	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.039	0.003	47.997	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.025	0.007	48.807	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.051	0.005	49.927	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.867	-0.920	48.286	0.097	0.097	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.070	-0.026	44.057	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.001	-0.012	44.660	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.873	-0.924	46.073	0.095	0.095	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.019	-0.012	44.532	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.051	-0.022	42.505	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.750	-0.863	42.660	0.118	0.118	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.037	-0.015	41.251	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.007	0.003	42.048	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.001	-0.003	37.209	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	HIS	0	0.000	-0.002	40.362	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.040	0.012	34.652	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.067	-0.016	37.627	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.036	0.037	39.063	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.843	-0.924	36.622	0.129	0.129	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.018	0.002	38.345	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.012	-0.008	39.406	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.031	0.018	35.944	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.020	0.007	40.718	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.834	0.882	41.316	-0.070	-0.070	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.014	0.028	44.442	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.007	-0.016	47.530	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.765	-0.896	51.035	0.056	0.056	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.009	0.004	51.156	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.052	-0.028	47.720	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.843	0.912	50.493	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.815	-0.885	52.328	0.064	0.064	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.064	0.034	48.558	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.007	0.016	46.735	0.005	0.005	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.888	0.923	48.754	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.934	-0.969	50.263	0.071	0.071	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.076	-0.070	44.815	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.837	0.911	40.046	-0.104	-0.104	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.019	0.043	46.874	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.003	-0.004	50.396	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.002	0.002	46.734	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.039	-0.035	46.963	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.841	0.915	48.261	-0.068	-0.068	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.024	-0.008	50.560	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.021	-0.017	45.087	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.031	0.017	48.641	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.796	-0.883	50.579	0.069	0.069	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.010	0.013	49.112	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.019	-0.023	47.367	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.039	-0.004	50.121	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.963	-0.985	53.867	0.073	0.073	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.012	0.009	49.868	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.011	-0.027	52.241	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.063	-0.026	44.864	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.019	0.002	45.718	0.003	0.003	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.024	0.008	47.187	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.036	-0.021	43.961	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	MET	0	-0.022	0.007	44.998	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.003	-0.001	39.724	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.003	-0.007	41.578	0.006	0.006	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.034	-0.014	39.245	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.010	-0.031	41.001	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.016	-0.016	40.837	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.016	0.010	40.531	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	GLY	0	-0.006	-0.009	43.067	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	PHE	0	0.047	0.018	45.087	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	258	TYR	0	0.012	-0.012	44.767	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.047	0.035	48.244	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	260	HIS	0	-0.117	-0.068	45.741	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.872	-0.947	45.629	0.058	0.058	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.789	0.873	47.733	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.000	-0.002	48.090	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.893	-0.949	47.009	0.055	0.055	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.806	-0.861	48.359	0.060	0.060	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.007	-0.015	45.212	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.024	0.013	44.976	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	THR	0	0.008	-0.009	45.257	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.793	-0.906	44.062	0.090	0.090	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.935	-0.969	47.943	0.064	0.064	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.086	-0.036	49.515	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.925	-0.966	51.528	0.053	0.053	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.019	-0.007	51.609	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.009	-0.005	51.356	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.914	-0.955	52.401	0.053	0.053	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.789	-0.870	49.959	0.063	0.063	0.000	0.000	0.000	0.000
276	A	277	PHE	0	0.012	-0.010	49.135	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.020	0.003	44.351	0.003	0.003	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.049	0.033	48.252	0.004	0.004	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.876	-0.919	50.154	0.057	0.057	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.021	-0.013	46.958	0.002	0.002	0.000	0.000	0.000	0.000
281	A	282	CYS	0	-0.056	-0.033	46.145	0.004	0.004	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.835	0.916	48.290	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.898	-0.951	51.840	0.066	0.066	0.000	0.000	0.000	0.000
284	A	285	TRP	0	-0.088	-0.045	41.181	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.725	-0.804	46.863	0.089	0.089	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.017	0.012	49.356	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.028	-0.016	50.438	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.049	-0.052	47.924	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.029	0.033	51.117	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PRO	0	0.023	0.002	53.991	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.008	0.008	50.833	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	SER	0	0.015	0.002	52.871	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.944	-0.971	54.092	0.064	0.064	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.063	-0.025	55.320	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	GLY	0	-0.034	-0.019	55.859	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.757	0.883	50.277	-0.083	-0.083	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.831	0.917	42.807	-0.114	-0.114	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.018	0.005	47.682	0.004	0.004	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.002	0.000	43.985	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.010	-0.004	44.473	0.003	0.003	0.000	0.000	0.000	0.000
301	A	302	ILE	0	0.019	0.004	37.879	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.835	0.876	40.417	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.061	-0.030	35.793	0.005	0.005	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.055	0.039	37.115	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	306	VAL	0	-0.055	-0.052	32.899	0.008	0.008	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.001	0.008	31.038	0.005	0.005	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.073	-0.027	27.648	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.002	-0.044	23.764	0.016	0.016	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.049	0.014	21.110	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.775	0.894	18.788	-0.467	-0.467	0.000	0.000	0.000	0.000
311	A	312	GLY	0	-0.036	-0.028	22.923	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.024	0.011	26.699	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	MET	0	0.048	0.021	29.753	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.023	0.033	24.241	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.001	0.008	24.365	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	317	LEU	0	-0.018	0.003	25.767	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.038	0.008	29.063	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.911	0.957	19.599	-0.231	-0.231	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.051	-0.032	26.044	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.085	-0.031	27.202	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	322	PHE	0	0.015	-0.002	27.813	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	323	SER	0	0.005	0.010	26.084	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	324	THR	0	-0.066	-0.036	28.646	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.002	-0.002	30.917	0.007	0.007	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.001	0.007	33.275	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.063	0.023	33.583	0.006	0.006	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.046	-0.012	34.095	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.813	0.907	35.795	-0.035	-0.035	0.000	0.000	0.000	0.000
329	A	330	PHE	0	0.035	0.020	38.532	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	331	GLY	0	0.024	0.009	40.903	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	ASP	-1	-0.805	-0.888	44.339	0.037	0.037	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.052	-0.024	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.009	-0.039	41.086	0.005	0.005	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.052	-0.028	41.198	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	TRP	0	-0.006	-0.007	40.277	0.005	0.005	0.000	0.000	0.000	0.000
336	A	337	PHE	0	0.015	0.005	32.612	0.004	0.004	0.000	0.000	0.000	0.000
337	A	338	SER	0	0.053	0.029	37.380	0.006	0.006	0.000	0.000	0.000	0.000
338	A	339	TRP	0	-0.086	-0.045	29.787	0.010	0.010	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.040	0.019	31.957	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.055	0.026	27.041	0.008	0.008	0.000	0.000	0.000	0.000
341	A	342	ILE	0	-0.019	-0.015	25.191	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.755	-0.856	23.868	0.332	0.332	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.737	-0.855	27.354	0.189	0.189	0.000	0.000	0.000	0.000
344	A	345	LEU	0	0.001	0.007	30.576	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.047	-0.051	28.690	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.728	-0.841	29.613	0.225	0.225	0.000	0.000	0.000	0.000
347	A	348	ILE	0	-0.003	0.009	32.041	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	349	TYR	0	0.007	-0.009	34.272	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	350	TYR	0	0.007	-0.005	31.484	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	351	ARG	1	0.782	0.885	35.021	-0.131	-0.131	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.014	0.007	37.236	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.027	-0.018	36.219	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.030	-0.011	37.488	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.731	-0.842	40.346	0.109	0.109	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.001	-0.014	42.020	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	357	GLN	0	-0.072	-0.046	43.765	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.031	-0.001	40.570	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.033	-0.016	44.783	0.000	0.000	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.050	0.030	47.477	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	PRO	0	-0.023	-0.011	46.161	0.005	0.005	0.000	0.000	0.000	0.000
361	A	362	ILE	0	0.016	0.002	40.835	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	ASN	0	-0.001	0.023	41.675	0.004	0.004	0.000	0.000	0.000	0.000
363	A	364	ALA	0	0.000	0.004	36.858	0.004	0.004	0.000	0.000	0.000	0.000
364	A	365	VAL	0	-0.016	-0.031	36.254	0.005	0.005	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.002	-0.005	32.998	0.003	0.003	0.000	0.000	0.000	0.000
366	A	367	PRO	0	0.007	-0.008	34.813	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.036	0.004	34.421	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	369	PRO	0	0.016	0.032	35.521	0.006	0.006	0.000	0.000	0.000	0.000
369	A	370	VAL	0	-0.023	-0.016	34.204	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	371	SER	0	0.047	0.005	37.447	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	ASN	0	0.089	0.035	36.980	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.030	0.011	36.432	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	ASP	-1	-0.848	-0.873	35.324	0.056	0.056	0.000	0.000	0.000	0.000
374	A	375	MET	0	0.002	0.007	32.150	0.004	0.004	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.041	-0.035	31.485	0.004	0.004	0.000	0.000	0.000	0.000
376	A	377	LYS	1	0.802	0.882	31.658	-0.054	-0.054	0.000	0.000	0.000	0.000
377	A	378	ILE	0	-0.002	0.018	28.020	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	LEU	0	-0.016	-0.007	26.609	0.008	0.008	0.000	0.000	0.000	0.000
379	A	380	ALA	0	-0.026	0.006	26.262	0.003	0.003	0.000	0.000	0.000	0.000
380	A	381	THR	0	-0.105	-0.063	24.250	0.004	0.004	0.000	0.000	0.000	0.000
381	A	403	GLN	0	-0.060	-0.050	33.653	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	404	GLY	0	0.031	0.018	35.208	0.005	0.005	0.000	0.000	0.000	0.000
383	A	405	ALA	0	0.017	-0.011	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	406	GLU	-1	-0.840	-0.927	34.928	0.085	0.085	0.000	0.000	0.000	0.000
385	A	407	GLU	-1	-0.854	-0.903	37.052	0.062	0.062	0.000	0.000	0.000	0.000
386	A	408	LEU	0	-0.030	-0.006	34.558	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	409	ALA	0	-0.011	0.001	38.738	0.000	0.000	0.000	0.000	0.000	0.000
388	A	410	LEU	0	-0.059	-0.016	40.546	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	411	ALA	0	0.012	0.015	41.611	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	412	SER	0	-0.023	-0.014	42.433	0.002	0.002	0.000	0.000	0.000	0.000
391	A	413	GLN	0	-0.005	-0.023	41.925	0.002	0.002	0.000	0.000	0.000	0.000
392	A	414	ARG	1	0.834	0.921	41.973	-0.055	-0.055	0.000	0.000	0.000	0.000
393	A	415	THR	0	-0.046	-0.027	40.837	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	416	ALA	0	0.050	0.029	40.986	0.003	0.003	0.000	0.000	0.000	0.000
395	A	417	PRO	0	-0.023	0.010	38.150	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	418	ALA	0	0.084	0.041	41.081	0.002	0.002	0.000	0.000	0.000	0.000
397	A	419	ALA	0	0.015	0.012	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	420	LEU	0	-0.023	-0.022	37.740	0.002	0.002	0.000	0.000	0.000	0.000
399	A	421	GLU	-1	-0.898	-0.963	40.097	0.097	0.097	0.000	0.000	0.000	0.000
400	A	422	ASN	0	-0.055	-0.038	41.774	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	423	LEU	0	-0.037	0.000	42.491	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	424	SER	0	-0.025	-0.020	40.879	0.004	0.004	0.000	0.000	0.000	0.000
403	A	425	HIS	0	-0.017	-0.010	33.938	0.000	0.000	0.000	0.000	0.000	0.000
404	A	426	THR	0	-0.059	-0.030	32.372	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	427	PHE	0	0.019	0.005	32.190	0.008	0.008	0.000	0.000	0.000	0.000
406	A	428	ARG	1	0.697	0.818	24.737	-0.281	-0.281	0.000	0.000	0.000	0.000
407	A	429	TYR	0	-0.085	-0.081	21.958	0.003	0.003	0.000	0.000	0.000	0.000
408	A	430	THR	0	0.009	-0.013	28.735	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	431	ASP	-1	-0.813	-0.879	29.807	0.110	0.110	0.000	0.000	0.000	0.000
410	A	432	ILE	0	0.004	-0.004	28.901	0.014	0.014	0.000	0.000	0.000	0.000
411	A	433	GLY	0	0.032	0.003	27.173	0.012	0.012	0.000	0.000	0.000	0.000
412	A	434	ALA	0	0.010	0.013	24.761	0.014	0.014	0.000	0.000	0.000	0.000
413	A	435	ALA	0	0.031	0.018	23.941	0.028	0.028	0.000	0.000	0.000	0.000
414	A	436	ILE	0	-0.037	-0.022	23.742	0.028	0.028	0.000	0.000	0.000	0.000
415	A	437	ALA	0	0.014	0.003	20.994	0.024	0.024	0.000	0.000	0.000	0.000
416	A	438	HIS	1	0.797	0.901	19.511	-0.347	-0.347	0.000	0.000	0.000	0.000
417	A	439	GLU	-1	-0.769	-0.875	19.182	0.411	0.411	0.000	0.000	0.000	0.000
418	A	440	LEU	0	-0.069	-0.048	19.556	0.013	0.013	0.000	0.000	0.000	0.000
419	A	441	GLY	0	-0.015	-0.005	15.677	0.006	0.006	0.000	0.000	0.000	0.000
420	A	442	TYR	0	-0.015	-0.026	15.147	0.025	0.025	0.000	0.000	0.000	0.000
421	A	443	GLU	-1	-0.751	-0.822	17.004	0.362	0.362	0.000	0.000	0.000	0.000
422	A	444	GLN	0	-0.021	-0.019	14.844	0.040	0.040	0.000	0.000	0.000	0.000
423	A	445	LEU	0	-0.037	-0.025	9.581	0.074	0.074	0.000	0.000	0.000	0.000
424	A	446	ALA	0	0.005	-0.004	13.999	-0.085	-0.085	0.000	0.000	0.000	0.000
425	A	447	ASP	-1	-0.884	-0.932	13.970	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	448	PHE	0	0.036	-0.006	14.937	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	449	ALA	0	-0.002	0.016	17.087	-0.028	-0.028	0.000	0.000	0.000	0.000
428	A	450	GLN	0	0.064	0.023	9.135	0.191	0.191	0.000	0.000	0.000	0.000
429	A	451	GLN	0	-0.066	-0.051	12.231	0.055	0.055	0.000	0.000	0.000	0.000
430	A	452	GLN	0	0.001	-0.006	13.475	-0.051	-0.051	0.000	0.000	0.000	0.000
431	A	453	GLU	-1	-0.970	-0.975	12.754	-0.426	-0.426	0.000	0.000	0.000	0.000
432	A	454	ILE	0	-0.069	-0.039	8.056	-0.115	-0.115	0.000	0.000	0.000	0.000
433	A	455	GLU	-1	-0.935	-0.944	10.962	-0.012	-0.012	0.000	0.000	0.000	0.000
434	A	456	ALA	0	-0.067	-0.021	13.194	-0.035	-0.035	0.000	0.000	0.000	0.000
435	A	484	ASN	0	-0.019	-0.016	4.081	0.292	0.472	-0.001	-0.081	-0.098	0.000
436	A	485	LEU	0	-0.090	-0.046	2.118	-7.109	-6.498	3.391	-1.789	-2.212	-0.021
437	A	486	GLU	-1	-0.806	-0.854	2.745	-2.575	-1.867	0.128	-0.403	-0.432	-0.002
438	A	487	ASP	-1	-0.821	-0.921	5.268	0.775	0.775	-0.001	0.000	0.002	0.000
439	A	488	PRO	0	-0.078	-0.056	8.838	0.111	0.111	0.000	0.000	0.000	0.000
440	A	489	GLU	-1	-0.935	-0.956	11.251	-0.094	-0.094	0.000	0.000	0.000	0.000
441	A	490	GLU	-1	-0.870	-0.942	7.508	-1.071	-1.071	0.000	0.000	0.000	0.000
442	A	491	VAL	0	-0.001	-0.002	6.369	0.016	0.016	0.000	0.000	0.000	0.000
443	A	492	GLU	-1	-0.792	-0.854	8.281	0.355	0.355	0.000	0.000	0.000	0.000
444	A	493	GLN	0	-0.023	-0.004	10.912	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	494	SER	0	-0.010	-0.037	6.422	-0.074	-0.074	0.000	0.000	0.000	0.000
446	A	495	ILE	0	-0.027	-0.019	9.170	0.076	0.076	0.000	0.000	0.000	0.000
447	A	496	LEU	0	-0.007	-0.008	11.243	-0.011	-0.011	0.000	0.000	0.000	0.000
448	A	497	SER	0	-0.015	0.003	11.589	0.021	0.021	0.000	0.000	0.000	0.000
449	A	498	SER	0	0.013	0.022	10.826	0.044	0.044	0.000	0.000	0.000	0.000
450	A	499	ILE	0	0.006	-0.008	12.913	0.015	0.015	0.000	0.000	0.000	0.000
451	A	500	LEU	0	-0.034	-0.021	16.145	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	501	ASN	0	-0.009	0.003	15.022	-0.046	-0.046	0.000	0.000	0.000	0.000
453	A	502	PHE	0	0.033	0.019	16.896	0.003	0.003	0.000	0.000	0.000	0.000
454	A	503	ARG	1	0.853	0.915	18.682	-0.155	-0.155	0.000	0.000	0.000	0.000
455	A	504	ARG	1	0.917	0.963	16.571	0.120	0.120	0.000	0.000	0.000	0.000
456	A	505	LYS	1	0.890	0.934	20.699	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	506	ARG	1	0.820	0.910	22.448	-0.139	-0.139	0.000	0.000	0.000	0.000
458	A	507	ASN	0	-0.001	-0.013	24.611	-0.014	-0.014	0.000	0.000	0.000	0.000
459	A	508	ASP	-1	-0.833	-0.902	25.157	-0.023	-0.023	0.000	0.000	0.000	0.000
460	A	509	LEU	0	-0.033	-0.020	26.472	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	510	GLU	-1	-0.886	-0.945	28.225	0.063	0.063	0.000	0.000	0.000	0.000
462	A	511	HIS	0	-0.052	-0.030	29.473	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	512	HIS	0	-0.118	-0.049	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	513	HIS	0	-0.070	-0.018	32.125	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)