FMO DATABASE

FMODB ID: 2232R

Calculation Name: 3OHN-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3OHN

Chain ID: A

ChEMBL ID:
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UniProt ID: P30130

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	471
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8457348.242832
FMO2-HF: Nuclear repulsion	8276700.509177
FMO2-HF: Total energy	-180647.733654
FMO2-MP2: Total energy	-181181.238337

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:139:ALA)

Summations of interaction energy for fragment #1(A:139:ALA)

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.
-0.766	1.568	1.351	-1.643	-2.042	0.003

Interaction energy analysis for fragmet #1(A:139:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.022

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	141	LEU	0	-0.026	-0.006	3.810	-0.722	0.730	-0.020	-0.663	-0.770	0.001
4	A	142	LEU	0	0.015	-0.001	6.157	0.281	0.281	0.000	0.000	0.000	0.000
5	A	143	ASN	0	0.005	0.003	9.848	0.010	0.010	0.000	0.000	0.000	0.000
6	A	144	TYR	0	0.022	0.022	12.989	0.031	0.031	0.000	0.000	0.000	0.000
7	A	145	ASN	0	0.012	-0.002	16.443	0.012	0.012	0.000	0.000	0.000	0.000
8	A	146	PHE	0	0.006	0.006	19.991	0.015	0.015	0.000	0.000	0.000	0.000
9	A	147	SER	0	0.059	0.022	22.755	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	148	GLY	0	-0.024	-0.006	26.447	0.005	0.005	0.000	0.000	0.000	0.000
11	A	149	ASN	0	-0.012	-0.034	29.406	0.001	0.001	0.000	0.000	0.000	0.000
12	A	150	SER	0	-0.040	-0.016	33.030	0.003	0.003	0.000	0.000	0.000	0.000
13	A	151	VAL	0	-0.022	0.006	36.238	0.000	0.000	0.000	0.000	0.000	0.000
14	A	152	GLN	0	-0.017	-0.036	39.397	0.003	0.003	0.000	0.000	0.000	0.000
15	A	153	ASN	0	0.049	0.017	42.808	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	154	ARG	1	0.992	0.997	46.169	0.024	0.024	0.000	0.000	0.000	0.000
17	A	155	ILE	0	0.014	-0.001	48.794	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	156	GLY	0	-0.024	-0.010	48.041	0.001	0.001	0.000	0.000	0.000	0.000
19	A	157	GLY	0	-0.006	0.002	45.526	0.000	0.000	0.000	0.000	0.000	0.000
20	A	158	ASN	0	-0.049	0.004	42.678	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	159	SER	0	0.003	0.001	38.928	0.002	0.002	0.000	0.000	0.000	0.000
22	A	160	HIS	0	0.025	0.006	35.159	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	161	TYR	0	0.005	0.020	31.776	0.004	0.004	0.000	0.000	0.000	0.000
24	A	162	ALA	0	-0.012	-0.008	28.183	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	163	TYR	0	0.015	0.004	26.276	0.004	0.004	0.000	0.000	0.000	0.000
26	A	164	LEU	0	-0.011	-0.003	19.581	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	165	ASN	0	0.005	-0.009	20.643	0.006	0.006	0.000	0.000	0.000	0.000
28	A	166	LEU	0	0.007	0.009	15.969	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	167	GLN	0	-0.022	-0.023	13.462	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	168	SER	0	-0.010	-0.006	10.927	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	169	GLY	0	-0.004	-0.015	8.256	0.117	0.117	0.000	0.000	0.000	0.000
32	A	170	LEU	0	0.016	-0.002	5.917	-0.404	-0.404	0.000	0.000	0.000	0.000
33	A	171	ASN	0	-0.011	-0.014	2.153	-2.594	-1.907	1.371	-0.958	-1.099	0.002
34	A	172	ILE	0	0.038	0.025	4.292	2.455	2.650	0.000	-0.022	-0.173	0.000
35	A	173	GLY	0	0.040	0.028	5.768	-0.380	-0.380	0.000	0.000	0.000	0.000
36	A	174	ALA	0	-0.046	-0.020	7.052	-0.216	-0.216	0.000	0.000	0.000	0.000
37	A	175	TRP	0	0.013	-0.008	8.708	-0.178	-0.178	0.000	0.000	0.000	0.000
38	A	176	ARG	1	0.887	0.949	6.536	0.852	0.852	0.000	0.000	0.000	0.000
39	A	177	LEU	0	0.038	0.022	8.082	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	178	ARG	1	0.849	0.928	6.300	0.887	0.887	0.000	0.000	0.000	0.000
41	A	179	ASP	-1	-0.814	-0.891	11.790	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	180	ASN	0	0.011	0.016	14.635	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	181	THR	0	0.013	0.007	17.417	0.034	0.034	0.000	0.000	0.000	0.000
44	A	182	THR	0	0.014	-0.001	20.181	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	183	TRP	0	-0.041	-0.004	23.045	0.014	0.014	0.000	0.000	0.000	0.000
46	A	184	SER	0	0.008	0.004	25.183	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	185	TYR	0	-0.015	-0.018	28.654	0.009	0.009	0.000	0.000	0.000	0.000
48	A	186	ASN	0	0.022	-0.008	31.286	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	187	SER	0	-0.045	-0.001	34.895	0.004	0.004	0.000	0.000	0.000	0.000
50	A	188	SER	0	0.032	0.016	37.567	0.000	0.000	0.000	0.000	0.000	0.000
51	A	196	ASN	0	0.044	0.023	29.739	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	197	LYS	1	0.899	0.936	30.024	0.036	0.036	0.000	0.000	0.000	0.000
53	A	198	TRP	0	0.042	0.028	20.934	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	199	GLN	0	-0.005	-0.005	25.243	0.002	0.002	0.000	0.000	0.000	0.000
55	A	200	HIS	0	-0.042	-0.030	20.324	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	201	ILE	0	-0.026	0.004	21.265	0.006	0.006	0.000	0.000	0.000	0.000
57	A	202	ASN	0	-0.029	-0.033	18.292	0.017	0.017	0.000	0.000	0.000	0.000
58	A	203	THR	0	0.025	-0.005	15.874	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	204	TRP	0	-0.057	-0.012	13.171	0.040	0.040	0.000	0.000	0.000	0.000
60	A	205	LEU	0	0.007	-0.006	11.180	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	206	GLU	-1	-0.862	-0.936	11.430	-0.343	-0.343	0.000	0.000	0.000	0.000
62	A	207	ARG	1	0.908	0.954	11.467	-0.143	-0.143	0.000	0.000	0.000	0.000
63	A	208	ASP	-1	-0.879	-0.944	11.898	-0.306	-0.306	0.000	0.000	0.000	0.000
64	A	209	ILE	0	-0.076	-0.043	13.949	0.043	0.043	0.000	0.000	0.000	0.000
65	A	210	ILE	0	0.051	0.012	14.035	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	211	PRO	0	-0.034	-0.023	17.895	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	212	LEU	0	0.009	0.001	20.949	0.002	0.002	0.000	0.000	0.000	0.000
68	A	213	ARG	1	0.853	0.957	18.458	0.161	0.161	0.000	0.000	0.000	0.000
69	A	214	SER	0	0.003	-0.014	19.178	0.003	0.003	0.000	0.000	0.000	0.000
70	A	215	ARG	1	0.935	0.993	13.349	0.318	0.318	0.000	0.000	0.000	0.000
71	A	216	LEU	0	-0.009	0.000	16.650	0.003	0.003	0.000	0.000	0.000	0.000
72	A	217	THR	0	-0.026	-0.009	16.165	0.016	0.016	0.000	0.000	0.000	0.000
73	A	218	LEU	0	0.009	-0.011	16.583	0.011	0.011	0.000	0.000	0.000	0.000
74	A	219	GLY	0	0.034	0.024	17.335	0.000	0.000	0.000	0.000	0.000	0.000
75	A	220	ASP	-1	-0.816	-0.908	19.378	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	221	GLY	0	0.051	0.020	19.047	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	222	TYR	0	-0.013	-0.003	18.329	0.001	0.001	0.000	0.000	0.000	0.000
78	A	223	THR	0	-0.011	0.003	21.967	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	224	GLN	0	0.008	0.002	23.547	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	225	GLY	0	0.022	0.007	25.143	0.010	0.010	0.000	0.000	0.000	0.000
81	A	226	ASP	-1	-0.852	-0.935	27.787	-0.102	-0.102	0.000	0.000	0.000	0.000
82	A	227	ILE	0	-0.031	-0.014	29.538	0.006	0.006	0.000	0.000	0.000	0.000
83	A	228	PHE	0	-0.031	-0.021	31.600	0.005	0.005	0.000	0.000	0.000	0.000
84	A	229	ASP	-1	-0.849	-0.933	31.695	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	230	GLY	0	0.021	-0.005	28.361	0.001	0.001	0.000	0.000	0.000	0.000
86	A	231	ILE	0	-0.048	0.006	28.093	0.002	0.002	0.000	0.000	0.000	0.000
87	A	232	ASN	0	0.046	0.013	24.239	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	233	PHE	0	0.014	0.017	21.431	0.011	0.011	0.000	0.000	0.000	0.000
89	A	234	ARG	1	0.893	0.948	23.540	0.013	0.013	0.000	0.000	0.000	0.000
90	A	235	GLY	0	0.022	0.007	22.934	0.009	0.009	0.000	0.000	0.000	0.000
91	A	236	ALA	0	0.004	0.013	21.597	0.002	0.002	0.000	0.000	0.000	0.000
92	A	237	GLN	0	0.007	0.004	20.714	0.004	0.004	0.000	0.000	0.000	0.000
93	A	238	LEU	0	-0.004	-0.005	20.475	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	239	ALA	0	0.005	0.002	20.748	0.003	0.003	0.000	0.000	0.000	0.000
95	A	240	SER	0	0.051	0.030	20.223	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	241	ASP	-1	-0.886	-0.940	16.707	-0.181	-0.181	0.000	0.000	0.000	0.000
97	A	242	ASP	-1	-0.894	-0.958	18.692	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	243	ASN	0	-0.051	-0.025	16.805	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	254	PRO	0	0.018	-0.006	24.183	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	255	VAL	0	-0.041	-0.009	25.935	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	256	ILE	0	-0.002	-0.010	27.848	0.008	0.008	0.000	0.000	0.000	0.000
102	A	257	HIS	0	0.021	0.006	30.529	0.001	0.001	0.000	0.000	0.000	0.000
103	A	258	GLY	0	0.024	0.007	33.571	0.003	0.003	0.000	0.000	0.000	0.000
104	A	259	ILE	0	-0.044	-0.025	36.191	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	260	ALA	0	-0.001	0.011	36.887	0.002	0.002	0.000	0.000	0.000	0.000
106	A	261	ARG	1	0.901	0.955	38.940	0.050	0.050	0.000	0.000	0.000	0.000
107	A	262	GLY	0	0.026	-0.006	40.782	0.002	0.002	0.000	0.000	0.000	0.000
108	A	263	THR	0	-0.073	-0.033	36.307	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	264	ALA	0	0.027	0.035	36.244	0.003	0.003	0.000	0.000	0.000	0.000
110	A	265	GLN	0	-0.042	-0.030	32.240	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	266	VAL	0	-0.008	-0.013	29.799	0.003	0.003	0.000	0.000	0.000	0.000
112	A	267	THR	0	-0.006	-0.001	30.108	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	268	ILE	0	-0.008	-0.001	26.976	0.005	0.005	0.000	0.000	0.000	0.000
114	A	269	LYS	1	0.993	0.983	28.277	0.064	0.064	0.000	0.000	0.000	0.000
115	A	270	GLN	0	0.045	0.019	24.339	0.003	0.003	0.000	0.000	0.000	0.000
116	A	271	ASN	0	-0.009	-0.014	27.559	0.006	0.006	0.000	0.000	0.000	0.000
117	A	272	GLY	0	-0.001	0.010	29.675	0.003	0.003	0.000	0.000	0.000	0.000
118	A	273	TYR	0	-0.040	-0.022	25.644	0.003	0.003	0.000	0.000	0.000	0.000
119	A	274	ASP	-1	-0.849	-0.905	27.168	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	275	ILE	0	-0.059	-0.034	23.125	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	276	TYR	0	-0.021	-0.020	22.977	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	277	ASN	0	0.000	-0.017	25.118	0.016	0.016	0.000	0.000	0.000	0.000
123	A	278	SER	0	0.015	0.015	25.995	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	279	THR	0	-0.026	-0.009	28.232	0.005	0.005	0.000	0.000	0.000	0.000
125	A	280	VAL	0	-0.033	-0.011	30.818	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	281	PRO	0	-0.022	-0.010	32.870	0.005	0.005	0.000	0.000	0.000	0.000
127	A	282	PRO	0	0.007	0.012	36.049	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	283	GLY	0	0.071	0.054	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	284	PRO	0	-0.027	-0.026	36.296	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	285	PHE	0	-0.013	0.001	30.971	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	286	THR	0	-0.018	-0.008	28.877	0.001	0.001	0.000	0.000	0.000	0.000
132	A	287	ILE	0	-0.007	0.011	25.654	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	288	ASN	0	-0.027	-0.018	23.677	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	289	ASP	-1	-0.927	-0.977	19.876	-0.205	-0.205	0.000	0.000	0.000	0.000
135	A	290	ILE	0	-0.012	0.012	19.364	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	291	TYR	0	-0.016	-0.006	16.388	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	292	ALA	0	-0.004	-0.005	19.276	0.001	0.001	0.000	0.000	0.000	0.000
138	A	293	ALA	0	-0.022	-0.011	19.625	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	294	GLY	0	0.028	0.004	20.666	0.021	0.021	0.000	0.000	0.000	0.000
140	A	295	ASN	0	-0.096	-0.044	21.840	0.026	0.026	0.000	0.000	0.000	0.000
141	A	296	SER	0	-0.020	-0.016	23.529	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	297	GLY	0	0.013	0.025	26.521	0.009	0.009	0.000	0.000	0.000	0.000
143	A	298	ASP	-1	-0.889	-0.954	29.314	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	299	LEU	0	-0.026	-0.022	26.164	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	300	GLN	0	-0.010	0.002	30.603	0.005	0.005	0.000	0.000	0.000	0.000
146	A	301	VAL	0	-0.002	0.010	31.443	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	302	THR	0	-0.033	-0.025	33.104	0.006	0.006	0.000	0.000	0.000	0.000
148	A	303	ILE	0	0.033	0.017	34.206	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	304	LYS	1	0.948	0.983	35.929	0.052	0.052	0.000	0.000	0.000	0.000
150	A	305	GLU	-1	-0.730	-0.868	37.583	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	306	ALA	0	-0.061	-0.039	40.287	0.002	0.002	0.000	0.000	0.000	0.000
152	A	307	ASP	-1	-0.849	-0.920	41.962	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	308	GLY	0	-0.005	-0.001	45.150	0.001	0.001	0.000	0.000	0.000	0.000
154	A	309	SER	0	-0.055	-0.041	42.244	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	310	THR	0	0.009	-0.065	39.837	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	311	GLN	0	-0.006	0.049	39.762	0.003	0.003	0.000	0.000	0.000	0.000
157	A	312	ILE	0	-0.045	-0.005	37.590	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	313	PHE	0	0.005	0.001	35.373	0.003	0.003	0.000	0.000	0.000	0.000
159	A	314	THR	0	-0.003	0.003	35.149	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	315	VAL	0	0.009	0.002	31.992	0.003	0.003	0.000	0.000	0.000	0.000
161	A	316	PRO	0	-0.026	-0.008	32.460	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	317	TYR	0	0.049	0.024	26.204	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	318	SER	0	-0.039	-0.014	29.848	0.006	0.006	0.000	0.000	0.000	0.000
164	A	319	SER	0	0.011	0.002	29.329	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	320	VAL	0	-0.006	-0.006	28.435	0.007	0.007	0.000	0.000	0.000	0.000
166	A	321	PRO	0	-0.030	-0.028	31.393	0.000	0.000	0.000	0.000	0.000	0.000
167	A	322	LEU	0	0.009	0.016	30.770	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	323	LEU	0	-0.036	-0.012	30.799	0.007	0.007	0.000	0.000	0.000	0.000
169	A	324	GLN	0	-0.010	-0.002	26.414	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	325	ARG	1	0.941	0.962	27.227	0.116	0.116	0.000	0.000	0.000	0.000
171	A	326	GLU	-1	-0.907	-0.966	31.120	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	327	GLY	0	0.052	0.036	32.608	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	328	HIS	0	-0.109	-0.045	25.997	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	329	THR	0	-0.001	-0.010	28.267	0.003	0.003	0.000	0.000	0.000	0.000
175	A	330	ARG	1	0.867	0.957	24.185	0.117	0.117	0.000	0.000	0.000	0.000
176	A	331	TYR	0	0.005	-0.005	24.040	0.009	0.009	0.000	0.000	0.000	0.000
177	A	332	SER	0	0.008	-0.002	24.505	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	333	ILE	0	0.022	0.010	25.329	0.005	0.005	0.000	0.000	0.000	0.000
179	A	334	THR	0	-0.043	-0.021	24.672	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	335	ALA	0	0.026	0.004	26.143	0.003	0.003	0.000	0.000	0.000	0.000
181	A	336	GLY	0	-0.008	0.006	26.612	0.003	0.003	0.000	0.000	0.000	0.000
182	A	337	GLU	-1	-0.911	-0.947	27.970	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	338	TYR	0	-0.026	-0.044	28.196	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	339	ARG	1	0.768	0.874	22.244	0.085	0.085	0.000	0.000	0.000	0.000
185	A	340	SER	0	0.047	0.024	28.482	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	341	GLY	0	0.007	0.010	28.759	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	342	ASN	0	0.016	-0.013	29.481	0.005	0.005	0.000	0.000	0.000	0.000
188	A	343	ALA	0	0.009	0.015	32.867	0.003	0.003	0.000	0.000	0.000	0.000
189	A	344	GLN	0	-0.034	-0.031	35.504	0.000	0.000	0.000	0.000	0.000	0.000
190	A	345	GLN	0	-0.015	0.008	33.799	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	346	GLU	-1	-0.878	-0.919	35.642	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	347	LYS	1	0.929	0.962	30.779	0.009	0.009	0.000	0.000	0.000	0.000
193	A	348	PRO	0	-0.034	0.002	33.495	0.003	0.003	0.000	0.000	0.000	0.000
194	A	349	ARG	1	0.896	0.926	32.314	0.005	0.005	0.000	0.000	0.000	0.000
195	A	350	PHE	0	-0.023	-0.018	27.706	0.000	0.000	0.000	0.000	0.000	0.000
196	A	351	PHE	0	-0.015	-0.012	30.306	0.001	0.001	0.000	0.000	0.000	0.000
197	A	352	GLN	0	0.058	0.027	28.953	0.004	0.004	0.000	0.000	0.000	0.000
198	A	353	SER	0	-0.004	-0.001	29.169	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	354	THR	0	-0.050	-0.015	28.392	0.000	0.000	0.000	0.000	0.000	0.000
200	A	355	LEU	0	-0.001	-0.011	29.465	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	356	LEU	0	0.009	0.009	28.472	0.001	0.001	0.000	0.000	0.000	0.000
202	A	357	HIS	0	0.036	0.010	30.795	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	358	GLY	0	0.032	0.031	32.683	0.001	0.001	0.000	0.000	0.000	0.000
204	A	359	LEU	0	-0.055	-0.033	33.874	0.004	0.004	0.000	0.000	0.000	0.000
205	A	360	PRO	0	0.063	0.021	37.276	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	361	ALA	0	-0.029	-0.019	39.364	0.001	0.001	0.000	0.000	0.000	0.000
207	A	362	GLY	0	0.019	0.005	36.789	0.001	0.001	0.000	0.000	0.000	0.000
208	A	363	TRP	0	0.030	0.017	37.034	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	364	THR	0	0.013	0.006	32.956	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	365	ILE	0	0.006	0.016	36.189	0.001	0.001	0.000	0.000	0.000	0.000
211	A	366	TYR	0	0.026	-0.010	33.431	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	367	GLY	0	0.016	0.008	34.360	0.003	0.003	0.000	0.000	0.000	0.000
213	A	368	GLY	0	0.001	-0.009	33.544	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	369	THR	0	0.002	0.002	33.851	0.003	0.003	0.000	0.000	0.000	0.000
215	A	370	GLN	0	0.001	0.003	32.485	0.000	0.000	0.000	0.000	0.000	0.000
216	A	371	LEU	0	-0.038	-0.015	34.714	0.002	0.002	0.000	0.000	0.000	0.000
217	A	372	ALA	0	0.033	0.012	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	373	ASP	-1	-0.873	-0.931	37.383	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	374	ARG	1	0.893	0.959	39.782	0.020	0.020	0.000	0.000	0.000	0.000
220	A	375	TYR	0	0.001	0.005	37.139	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	376	ARG	1	0.940	0.969	39.288	0.020	0.020	0.000	0.000	0.000	0.000
222	A	377	ALA	0	0.050	0.041	37.521	0.000	0.000	0.000	0.000	0.000	0.000
223	A	378	PHE	0	-0.055	-0.039	38.406	0.000	0.000	0.000	0.000	0.000	0.000
224	A	379	ASN	0	0.065	0.056	36.441	0.001	0.001	0.000	0.000	0.000	0.000
225	A	380	PHE	0	-0.025	-0.018	38.617	0.001	0.001	0.000	0.000	0.000	0.000
226	A	381	GLY	0	0.044	0.030	38.723	0.001	0.001	0.000	0.000	0.000	0.000
227	A	382	ILE	0	-0.024	0.001	38.640	0.000	0.000	0.000	0.000	0.000	0.000
228	A	383	GLY	0	0.028	0.002	36.982	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	384	LYS	1	0.873	0.969	37.319	0.051	0.051	0.000	0.000	0.000	0.000
230	A	385	ASN	0	0.014	-0.008	34.423	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	386	MET	0	-0.045	-0.024	37.350	0.004	0.004	0.000	0.000	0.000	0.000
232	A	387	GLY	0	0.028	0.033	36.849	0.001	0.001	0.000	0.000	0.000	0.000
233	A	388	ALA	0	0.022	0.003	37.864	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	389	LEU	0	-0.028	-0.037	41.046	0.002	0.002	0.000	0.000	0.000	0.000
235	A	390	GLY	0	0.013	0.020	37.605	0.000	0.000	0.000	0.000	0.000	0.000
236	A	391	ALA	0	-0.042	-0.017	35.686	0.001	0.001	0.000	0.000	0.000	0.000
237	A	392	LEU	0	0.000	0.000	37.770	0.000	0.000	0.000	0.000	0.000	0.000
238	A	393	SER	0	-0.025	-0.011	36.262	0.000	0.000	0.000	0.000	0.000	0.000
239	A	394	VAL	0	-0.010	-0.005	38.417	0.000	0.000	0.000	0.000	0.000	0.000
240	A	395	ASP	-1	-0.839	-0.919	37.738	-0.062	-0.062	0.000	0.000	0.000	0.000
241	A	396	MET	0	-0.022	-0.014	40.226	0.001	0.001	0.000	0.000	0.000	0.000
242	A	397	THR	0	0.007	-0.018	38.726	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	398	GLN	0	-0.038	-0.008	41.381	0.001	0.001	0.000	0.000	0.000	0.000
244	A	399	ALA	0	0.005	-0.013	41.345	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	400	ASN	0	-0.024	-0.005	42.881	0.001	0.001	0.000	0.000	0.000	0.000
246	A	401	SER	0	0.001	-0.001	42.507	0.000	0.000	0.000	0.000	0.000	0.000
247	A	402	THR	0	-0.009	-0.011	43.657	0.002	0.002	0.000	0.000	0.000	0.000
248	A	403	LEU	0	-0.012	0.000	43.862	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	404	PRO	0	-0.028	-0.035	42.874	0.002	0.002	0.000	0.000	0.000	0.000
250	A	405	ASP	-1	-0.870	-0.917	45.227	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	406	ASP	-1	-0.890	-0.939	47.597	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	407	SER	0	-0.064	-0.035	48.857	0.000	0.000	0.000	0.000	0.000	0.000
253	A	408	GLN	0	-0.029	-0.036	48.473	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	409	HIS	0	-0.023	-0.005	47.238	0.000	0.000	0.000	0.000	0.000	0.000
255	A	410	ASP	-1	-0.842	-0.911	47.348	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	411	GLY	0	0.019	0.017	46.017	0.000	0.000	0.000	0.000	0.000	0.000
257	A	412	GLN	0	-0.070	-0.060	45.364	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	413	SER	0	-0.009	-0.019	41.938	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	414	VAL	0	-0.004	0.016	42.868	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	415	ARG	1	0.869	0.937	32.728	0.077	0.077	0.000	0.000	0.000	0.000
261	A	416	PHE	0	-0.009	-0.007	40.911	0.001	0.001	0.000	0.000	0.000	0.000
262	A	417	LEU	0	-0.010	-0.009	34.352	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	418	TYR	0	-0.017	-0.007	38.157	0.002	0.002	0.000	0.000	0.000	0.000
264	A	419	ASN	0	0.004	-0.003	32.661	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	420	LYS	1	0.936	0.980	36.029	0.071	0.071	0.000	0.000	0.000	0.000
266	A	421	SER	0	-0.008	0.007	34.932	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	422	LEU	0	0.054	0.028	29.582	0.001	0.001	0.000	0.000	0.000	0.000
268	A	423	ASN	0	-0.043	-0.038	33.053	0.002	0.002	0.000	0.000	0.000	0.000
269	A	424	GLU	-1	-0.857	-0.930	35.549	-0.066	-0.066	0.000	0.000	0.000	0.000
270	A	425	SER	0	0.013	-0.006	36.906	0.003	0.003	0.000	0.000	0.000	0.000
271	A	426	GLY	0	-0.027	0.012	34.345	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	427	THR	0	-0.026	-0.023	30.780	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	428	ASN	0	0.029	0.010	33.209	0.004	0.004	0.000	0.000	0.000	0.000
274	A	429	ILE	0	0.014	0.012	30.399	0.001	0.001	0.000	0.000	0.000	0.000
275	A	430	GLN	0	0.020	-0.002	33.962	0.002	0.002	0.000	0.000	0.000	0.000
276	A	431	LEU	0	0.003	0.000	32.494	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	432	VAL	0	-0.012	-0.005	36.335	0.002	0.002	0.000	0.000	0.000	0.000
278	A	433	GLY	0	0.015	0.009	37.988	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	434	TYR	0	-0.037	-0.024	38.951	0.002	0.002	0.000	0.000	0.000	0.000
280	A	435	ARG	1	0.969	0.994	35.866	0.063	0.063	0.000	0.000	0.000	0.000
281	A	436	TYR	0	-0.021	-0.003	41.831	0.001	0.001	0.000	0.000	0.000	0.000
282	A	437	SER	0	0.026	0.020	42.962	0.000	0.000	0.000	0.000	0.000	0.000
283	A	438	THR	0	-0.005	-0.010	45.435	0.002	0.002	0.000	0.000	0.000	0.000
284	A	439	SER	0	-0.001	-0.022	47.574	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	440	GLY	0	0.062	0.047	48.732	0.000	0.000	0.000	0.000	0.000	0.000
286	A	441	TYR	0	-0.043	-0.016	38.990	0.001	0.001	0.000	0.000	0.000	0.000
287	A	442	PHE	0	0.003	0.001	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	443	ASN	0	-0.013	-0.003	36.600	0.001	0.001	0.000	0.000	0.000	0.000
289	A	444	PHE	0	0.039	0.005	32.307	0.003	0.003	0.000	0.000	0.000	0.000
290	A	445	ALA	0	0.028	0.003	33.996	0.003	0.003	0.000	0.000	0.000	0.000
291	A	446	ASP	-1	-0.893	-0.954	35.746	-0.044	-0.044	0.000	0.000	0.000	0.000
292	A	447	THR	0	-0.022	-0.023	38.417	0.003	0.003	0.000	0.000	0.000	0.000
293	A	448	THR	0	-0.038	-0.012	35.321	0.004	0.004	0.000	0.000	0.000	0.000
294	A	449	TYR	0	-0.021	-0.003	37.820	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	450	SER	0	0.028	0.024	40.145	0.003	0.003	0.000	0.000	0.000	0.000
296	A	451	ARG	1	0.891	0.964	42.883	0.025	0.025	0.000	0.000	0.000	0.000
297	A	452	MET	0	-0.018	-0.023	45.409	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	453	ASN	0	-0.015	-0.006	41.851	0.000	0.000	0.000	0.000	0.000	0.000
299	A	454	GLY	0	0.048	0.039	43.970	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	471	THR	0	0.010	0.003	39.865	0.000	0.000	0.000	0.000	0.000	0.000
301	A	472	ASP	-1	-0.989	-1.016	38.152	-0.045	-0.045	0.000	0.000	0.000	0.000
302	A	473	TYR	0	0.004	0.022	40.129	0.001	0.001	0.000	0.000	0.000	0.000
303	A	474	TYR	0	0.011	0.008	40.725	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	475	ASN	0	0.009	-0.026	43.126	0.003	0.003	0.000	0.000	0.000	0.000
305	A	476	LEU	0	-0.003	0.001	42.370	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	477	ALA	0	-0.033	-0.005	45.996	0.000	0.000	0.000	0.000	0.000	0.000
307	A	478	TYR	0	-0.048	-0.019	47.943	0.001	0.001	0.000	0.000	0.000	0.000
308	A	479	ASN	0	0.078	0.064	44.729	0.000	0.000	0.000	0.000	0.000	0.000
309	A	480	LYS	1	0.962	0.967	37.426	0.061	0.061	0.000	0.000	0.000	0.000
310	A	481	ARG	1	0.929	0.977	44.108	0.035	0.035	0.000	0.000	0.000	0.000
311	A	482	GLY	0	-0.031	-0.007	45.129	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	483	LYS	1	0.839	0.926	37.685	0.067	0.067	0.000	0.000	0.000	0.000
313	A	484	LEU	0	0.034	0.016	41.621	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	485	GLN	0	-0.028	-0.024	34.795	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	486	LEU	0	0.018	0.014	38.782	0.002	0.002	0.000	0.000	0.000	0.000
316	A	487	THR	0	-0.006	-0.001	33.110	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	488	VAL	0	-0.022	-0.006	36.159	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	489	THR	0	-0.021	-0.005	33.783	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	490	GLN	0	-0.021	-0.009	36.668	0.000	0.000	0.000	0.000	0.000	0.000
320	A	491	GLN	0	0.011	0.018	35.357	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	492	LEU	0	-0.041	-0.015	38.619	0.003	0.003	0.000	0.000	0.000	0.000
322	A	493	GLY	0	0.060	0.023	40.990	0.002	0.002	0.000	0.000	0.000	0.000
323	A	494	ARG	1	0.932	0.955	32.673	0.089	0.089	0.000	0.000	0.000	0.000
324	A	495	THR	0	0.037	0.021	37.423	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	496	SER	0	0.025	0.016	39.010	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	497	THR	0	-0.056	-0.028	34.781	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	498	LEU	0	0.009	0.013	37.774	0.001	0.001	0.000	0.000	0.000	0.000
328	A	499	TYR	0	0.017	0.049	35.173	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	500	LEU	0	0.008	-0.012	37.155	0.004	0.004	0.000	0.000	0.000	0.000
330	A	501	SER	0	0.027	0.020	35.377	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	502	GLY	0	0.013	0.006	37.459	0.003	0.003	0.000	0.000	0.000	0.000
332	A	503	SER	0	-0.090	-0.046	37.911	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	504	HIS	0	0.027	0.002	40.049	0.001	0.001	0.000	0.000	0.000	0.000
334	A	505	GLN	0	0.037	0.022	40.874	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	506	THR	0	0.020	0.017	43.539	0.002	0.002	0.000	0.000	0.000	0.000
336	A	507	TYR	0	0.044	0.007	42.299	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	508	TRP	0	-0.044	-0.004	47.770	0.003	0.003	0.000	0.000	0.000	0.000
338	A	509	GLY	0	0.040	0.017	50.549	0.000	0.000	0.000	0.000	0.000	0.000
339	A	510	THR	0	-0.019	-0.005	50.780	0.000	0.000	0.000	0.000	0.000	0.000
340	A	511	SER	0	-0.006	-0.012	51.870	0.000	0.000	0.000	0.000	0.000	0.000
341	A	512	ASN	0	-0.088	-0.044	48.938	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	513	VAL	0	-0.006	-0.007	46.993	0.000	0.000	0.000	0.000	0.000	0.000
343	A	514	ASP	-1	-0.886	-0.940	40.994	-0.053	-0.053	0.000	0.000	0.000	0.000
344	A	515	GLU	-1	-0.964	-1.009	43.109	-0.047	-0.047	0.000	0.000	0.000	0.000
345	A	516	GLN	0	0.026	0.008	36.443	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	517	PHE	0	-0.031	-0.031	40.181	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	518	GLN	0	0.030	0.016	36.092	0.001	0.001	0.000	0.000	0.000	0.000
348	A	519	ALA	0	-0.028	-0.025	38.922	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	520	GLY	0	0.064	0.015	38.149	0.002	0.002	0.000	0.000	0.000	0.000
350	A	521	LEU	0	-0.041	-0.020	39.066	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	522	ASN	0	-0.019	-0.019	36.347	0.002	0.002	0.000	0.000	0.000	0.000
352	A	523	THR	0	-0.011	-0.018	39.195	0.001	0.001	0.000	0.000	0.000	0.000
353	A	524	ALA	0	0.047	0.027	36.509	0.001	0.001	0.000	0.000	0.000	0.000
354	A	525	PHE	0	-0.050	-0.047	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	526	GLU	-1	-0.954	-0.964	37.805	-0.068	-0.068	0.000	0.000	0.000	0.000
356	A	527	ASP	-1	-0.905	-0.946	40.655	-0.049	-0.049	0.000	0.000	0.000	0.000
357	A	528	ILE	0	-0.056	-0.030	43.046	0.002	0.002	0.000	0.000	0.000	0.000
358	A	529	ASN	0	-0.048	-0.023	36.600	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	530	TRP	0	0.028	0.023	40.996	0.002	0.002	0.000	0.000	0.000	0.000
360	A	531	THR	0	0.022	0.006	38.389	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	532	LEU	0	-0.008	0.011	40.813	0.002	0.002	0.000	0.000	0.000	0.000
362	A	533	SER	0	-0.003	-0.004	39.171	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	534	TYR	0	-0.003	-0.009	41.225	0.005	0.005	0.000	0.000	0.000	0.000
364	A	535	SER	0	0.061	0.047	40.182	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	536	LEU	0	-0.050	-0.019	41.829	0.004	0.004	0.000	0.000	0.000	0.000
366	A	537	THR	0	-0.003	0.006	40.115	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	538	LYS	1	0.921	0.963	42.854	0.044	0.044	0.000	0.000	0.000	0.000
368	A	539	ASN	0	0.059	0.058	40.610	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	540	ALA	0	0.037	0.015	44.536	0.003	0.003	0.000	0.000	0.000	0.000
370	A	541	TRP	0	0.026	0.015	43.505	0.000	0.000	0.000	0.000	0.000	0.000
371	A	542	GLN	0	0.025	0.009	44.718	0.001	0.001	0.000	0.000	0.000	0.000
372	A	543	LYS	1	0.907	0.975	49.311	0.034	0.034	0.000	0.000	0.000	0.000
373	A	544	GLY	0	-0.037	-0.045	50.480	0.000	0.000	0.000	0.000	0.000	0.000
374	A	545	ARG	1	0.897	0.945	47.353	0.039	0.039	0.000	0.000	0.000	0.000
375	A	546	ASP	-1	-0.851	-0.929	44.392	-0.045	-0.045	0.000	0.000	0.000	0.000
376	A	547	GLN	0	-0.042	-0.024	45.054	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	548	MET	0	-0.012	0.006	42.165	0.002	0.002	0.000	0.000	0.000	0.000
378	A	549	LEU	0	-0.035	-0.025	44.346	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	550	ALA	0	0.061	0.031	41.590	0.001	0.001	0.000	0.000	0.000	0.000
380	A	551	LEU	0	-0.057	-0.021	43.575	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	552	ASN	0	0.022	0.008	39.756	0.002	0.002	0.000	0.000	0.000	0.000
382	A	553	VAL	0	-0.024	-0.008	42.165	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	554	ASN	0	-0.006	-0.019	38.176	0.002	0.002	0.000	0.000	0.000	0.000
384	A	555	ILE	0	0.025	-0.001	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	556	PRO	0	0.024	0.034	39.937	0.001	0.001	0.000	0.000	0.000	0.000
386	A	557	PHE	0	-0.035	-0.025	41.937	0.002	0.002	0.000	0.000	0.000	0.000
387	A	572	ALA	0	0.014	-0.008	38.712	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	573	SER	0	-0.006	0.015	38.191	0.001	0.001	0.000	0.000	0.000	0.000
389	A	574	ALA	0	0.053	0.033	38.526	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	575	SER	0	0.026	0.003	38.760	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	576	TYR	0	-0.004	-0.003	40.768	0.000	0.000	0.000	0.000	0.000	0.000
392	A	577	SER	0	-0.041	-0.025	40.606	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	578	MET	0	-0.001	-0.011	42.687	0.003	0.003	0.000	0.000	0.000	0.000
394	A	579	SER	0	0.011	0.020	41.955	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	580	HIS	0	0.014	-0.001	44.012	0.003	0.003	0.000	0.000	0.000	0.000
396	A	581	ASP	-1	-0.870	-0.933	42.536	-0.058	-0.058	0.000	0.000	0.000	0.000
397	A	582	LEU	0	-0.041	-0.026	45.836	0.003	0.003	0.000	0.000	0.000	0.000
398	A	583	ASN	0	0.044	0.017	45.936	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	584	GLY	0	0.000	0.003	47.855	0.002	0.002	0.000	0.000	0.000	0.000
400	A	585	ARG	1	0.887	0.931	50.642	0.032	0.032	0.000	0.000	0.000	0.000
401	A	586	MET	0	0.027	0.013	46.995	0.001	0.001	0.000	0.000	0.000	0.000
402	A	587	THR	0	-0.010	-0.013	49.928	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	588	ASN	0	0.018	0.005	44.988	0.002	0.002	0.000	0.000	0.000	0.000
404	A	589	LEU	0	0.009	0.012	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	590	ALA	0	0.043	0.020	44.665	0.001	0.001	0.000	0.000	0.000	0.000
406	A	591	GLY	0	0.014	-0.005	46.093	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	592	VAL	0	-0.038	0.010	42.352	0.002	0.002	0.000	0.000	0.000	0.000
408	A	593	TYR	0	-0.047	0.006	40.636	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	594	GLY	0	0.007	-0.008	38.252	0.000	0.000	0.000	0.000	0.000	0.000
410	A	595	THR	0	-0.065	-0.022	35.968	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	596	LEU	0	0.031	0.015	31.399	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	597	LEU	0	-0.062	-0.043	31.944	0.006	0.006	0.000	0.000	0.000	0.000
413	A	598	GLU	-1	-0.935	-0.978	28.389	-0.078	-0.078	0.000	0.000	0.000	0.000
414	A	599	ASP	-1	-0.924	-0.944	29.170	-0.077	-0.077	0.000	0.000	0.000	0.000
415	A	600	ASN	0	-0.067	-0.051	26.888	0.001	0.001	0.000	0.000	0.000	0.000
416	A	601	ASN	0	0.003	0.020	24.107	0.003	0.003	0.000	0.000	0.000	0.000
417	A	602	LEU	0	0.011	0.006	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	603	SER	0	0.005	-0.001	28.655	0.002	0.002	0.000	0.000	0.000	0.000
419	A	604	TYR	0	-0.026	-0.013	31.033	0.001	0.001	0.000	0.000	0.000	0.000
420	A	605	SER	0	-0.033	-0.035	34.163	0.001	0.001	0.000	0.000	0.000	0.000
421	A	606	VAL	0	0.006	0.000	36.777	0.000	0.000	0.000	0.000	0.000	0.000
422	A	607	GLN	0	0.090	0.046	38.672	0.000	0.000	0.000	0.000	0.000	0.000
423	A	608	THR	0	-0.028	-0.028	41.915	0.002	0.002	0.000	0.000	0.000	0.000
424	A	609	GLY	0	0.050	0.028	45.522	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	610	TYR	0	-0.087	-0.008	48.190	0.001	0.001	0.000	0.000	0.000	0.000
426	A	611	ALA	0	0.057	0.028	47.149	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	612	GLY	0	0.012	-0.001	49.119	0.001	0.001	0.000	0.000	0.000	0.000
428	A	613	GLY	0	-0.097	-0.033	51.383	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	614	GLY	0	-0.011	-0.013	52.678	0.001	0.001	0.000	0.000	0.000	0.000
430	A	615	ASP	-1	-0.884	-0.925	51.935	-0.030	-0.030	0.000	0.000	0.000	0.000
431	A	616	GLY	0	-0.023	0.003	52.740	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	617	ASN	0	-0.032	-0.028	53.947	0.001	0.001	0.000	0.000	0.000	0.000
433	A	618	SER	0	0.005	-0.009	53.522	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	619	GLY	0	0.045	0.040	52.144	0.001	0.001	0.000	0.000	0.000	0.000
435	A	620	SER	0	-0.071	-0.073	49.904	0.000	0.000	0.000	0.000	0.000	0.000
436	A	621	THR	0	-0.029	-0.072	43.883	0.001	0.001	0.000	0.000	0.000	0.000
437	A	622	GLY	0	-0.011	0.005	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	623	TYR	0	-0.037	-0.015	36.616	0.001	0.001	0.000	0.000	0.000	0.000
439	A	624	ALA	0	0.024	0.012	38.177	0.000	0.000	0.000	0.000	0.000	0.000
440	A	625	THR	0	-0.066	-0.018	32.321	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	626	LEU	0	0.036	0.004	31.364	0.002	0.002	0.000	0.000	0.000	0.000
442	A	627	ASN	0	0.009	-0.008	25.643	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	628	TYR	0	0.058	0.045	22.041	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	629	ARG	1	0.955	0.976	22.058	0.147	0.147	0.000	0.000	0.000	0.000
445	A	630	GLY	0	0.063	0.036	19.921	0.006	0.006	0.000	0.000	0.000	0.000
446	A	631	GLY	0	-0.026	-0.015	16.093	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	632	TYR	0	-0.044	-0.024	14.191	-0.017	-0.017	0.000	0.000	0.000	0.000
448	A	633	GLY	0	0.033	0.014	15.742	-0.026	-0.026	0.000	0.000	0.000	0.000
449	A	634	ASN	0	-0.060	-0.032	17.677	0.024	0.024	0.000	0.000	0.000	0.000
450	A	635	ALA	0	0.024	0.009	21.085	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	636	ASN	0	0.003	0.008	23.943	0.000	0.000	0.000	0.000	0.000	0.000
452	A	637	ILE	0	-0.006	-0.012	27.308	0.002	0.002	0.000	0.000	0.000	0.000
453	A	638	GLY	0	0.008	0.006	30.568	0.000	0.000	0.000	0.000	0.000	0.000
454	A	639	TYR	0	-0.027	-0.005	34.021	0.003	0.003	0.000	0.000	0.000	0.000
455	A	640	SER	0	0.001	-0.015	37.595	0.000	0.000	0.000	0.000	0.000	0.000
456	A	641	HIS	0	-0.037	-0.009	40.165	0.001	0.001	0.000	0.000	0.000	0.000
457	A	642	SER	0	0.078	0.087	43.869	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	643	ASP	-1	-0.903	-0.949	46.718	-0.031	-0.031	0.000	0.000	0.000	0.000
459	A	644	ASP	-1	-0.897	-0.949	48.755	-0.031	-0.031	0.000	0.000	0.000	0.000
460	A	645	ILE	0	-0.064	-0.033	42.688	0.000	0.000	0.000	0.000	0.000	0.000
461	A	646	LYS	1	0.928	0.959	42.633	0.030	0.030	0.000	0.000	0.000	0.000
462	A	647	GLN	0	0.022	0.012	36.955	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	648	LEU	0	0.018	0.008	35.119	0.001	0.001	0.000	0.000	0.000	0.000
464	A	649	TYR	0	0.040	0.035	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	650	TYR	0	-0.008	-0.018	27.760	0.000	0.000	0.000	0.000	0.000	0.000
466	A	651	GLY	0	0.014	0.018	25.545	0.000	0.000	0.000	0.000	0.000	0.000
467	A	652	VAL	0	-0.009	0.006	19.815	0.000	0.000	0.000	0.000	0.000	0.000
468	A	653	SER	0	-0.009	-0.002	18.975	0.000	0.000	0.000	0.000	0.000	0.000
469	A	654	GLY	0	0.015	0.014	15.651	0.011	0.011	0.000	0.000	0.000	0.000
470	A	655	GLY	0	0.013	0.005	12.186	-0.014	-0.014	0.000	0.000	0.000	0.000
471	A	656	VAL	0	-0.045	-0.017	6.586	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:139:ALA)