FMO DATABASE

FMODB ID: 9QN42

Calculation Name: 6OJT-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-hydroxyazobenzene | fe (iii) ion

Ligand 3-letter code: NSL | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6OJT

Chain ID: B

ChEMBL ID:

UniProt ID: Q53353

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	481
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9956573.19572
FMO2-HF: Nuclear repulsion	9765178.884082
FMO2-HF: Total energy	-191394.311638
FMO2-MP2: Total energy	-191947.663504

3D Structure Molmil

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-93.334	-90.194	0.384	-1.528	-1.996	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.902

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	PHE	0	0.032	0.015	3.426	-8.190	-6.247	-0.006	-0.949	-0.988	-0.004
48	A	49	PHE	0	-0.054	-0.026	4.426	-7.158	-7.045	-0.001	-0.006	-0.106	0.000
49	A	50	PRO	0	-0.011	-0.004	2.657	0.885	1.969	0.391	-0.573	-0.902	-0.007
4	A	5	PRO	0	0.046	0.045	5.851	1.483	1.483	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.043	-0.019	8.691	2.529	2.529	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.041	0.025	12.068	2.191	2.191	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.030	-0.001	13.883	-0.872	-0.872	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.014	0.013	15.050	0.318	0.318	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.011	-0.015	9.519	-1.511	-1.511	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.019	0.003	11.397	-1.901	-1.901	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.005	-0.002	14.105	1.108	1.108	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.034	0.010	16.188	-1.012	-1.012	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.028	0.029	15.281	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.887	0.977	9.705	24.622	24.622	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.009	0.002	7.414	1.049	1.049	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.048	-0.008	9.936	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.818	0.894	5.049	43.154	43.154	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.003	0.017	10.770	-0.762	-0.762	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.785	-0.906	13.325	-20.043	-20.043	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.025	-0.021	15.930	-0.343	-0.343	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.791	-0.870	18.978	-13.273	-13.273	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.001	-0.001	22.091	-0.244	-0.244	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.040	-0.009	25.088	0.235	0.235	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.870	-0.928	28.801	-9.241	-9.241	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.025	-0.010	27.127	-0.124	-0.124	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.929	-0.965	28.152	-10.512	-10.512	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.007	0.006	30.902	-0.157	-0.157	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.892	-0.942	33.845	-9.226	-9.226	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.003	0.000	35.546	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.923	-0.968	38.735	-7.858	-7.858	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.012	-0.003	35.301	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.014	-0.014	38.499	0.169	0.169	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.034	0.010	40.620	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.057	-0.038	42.386	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.047	-0.004	37.550	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.010	-0.021	38.045	-0.303	-0.303	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.017	0.012	35.927	0.169	0.169	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.045	-0.021	30.708	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.025	0.012	27.745	0.153	0.153	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.015	-0.001	26.117	-0.229	-0.229	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.857	0.892	19.526	15.163	15.163	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.025	0.005	19.798	-0.502	-0.502	0.000	0.000	0.000	0.000
43	A	44	HIS	0	0.017	0.018	14.699	1.536	1.536	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.004	0.021	15.740	-0.656	-0.656	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.768	-0.882	11.278	-25.797	-25.797	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.016	0.029	8.935	-0.127	-0.127	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.028	0.035	7.869	-2.978	-2.978	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.032	0.041	5.428	1.471	1.471	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.800	0.905	8.832	20.117	20.117	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.011	0.001	11.155	1.193	1.193	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.876	-0.957	9.856	-30.678	-30.678	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.914	-0.965	12.523	-19.260	-19.260	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.874	-0.924	12.550	-21.197	-21.197	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.011	0.010	14.609	0.146	0.146	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.021	0.005	15.725	-0.870	-0.870	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.014	-0.006	16.483	-0.583	-0.583	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.032	-0.035	14.680	1.723	1.723	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.020	0.030	12.642	-0.831	-0.831	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.790	-0.925	11.363	-23.406	-23.406	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.053	0.020	13.997	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.072	0.000	13.252	0.355	0.355	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.032	0.005	16.648	0.711	0.711	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.018	-0.024	20.266	-0.240	-0.240	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.049	-0.015	22.157	0.501	0.501	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.032	0.011	24.513	-0.261	-0.261	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.954	0.977	28.322	9.760	9.760	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.032	0.014	31.331	0.019	0.019	0.000	0.000	0.000	0.000
70	A	71	HIS	1	0.785	0.856	33.907	9.128	9.128	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.834	-0.897	37.520	-8.110	-8.110	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.019	0.018	39.285	0.072	0.072	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.833	0.920	34.777	8.581	8.581	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.002	-0.013	30.107	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.824	-0.885	29.352	-10.115	-10.115	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.007	-0.008	20.348	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.804	0.887	22.654	12.730	12.730	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.006	0.010	16.237	0.839	0.839	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.832	0.897	17.603	14.956	14.956	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.024	-0.034	10.551	-0.904	-0.904	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.018	0.016	16.443	0.791	0.791	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.042	-0.019	17.305	-0.343	-0.343	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.003	-0.018	17.893	0.420	0.420	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.847	-0.941	18.033	-14.850	-14.850	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.877	0.942	12.291	22.812	22.812	0.000	0.000	0.000	0.000
86	A	87	TRP	0	0.010	0.014	12.663	-0.873	-0.873	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.916	0.953	13.594	13.541	13.541	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.022	-0.009	15.280	-0.498	-0.498	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.723	-0.854	10.630	-26.123	-26.123	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.818	0.904	10.386	22.358	22.358	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.887	0.942	11.461	16.796	16.796	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.003	0.013	11.580	0.706	0.706	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.035	-0.007	7.668	-0.788	-0.788	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.906	0.947	5.779	18.930	18.930	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.003	-0.015	7.534	4.089	4.089	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.098	-0.052	9.748	0.301	0.301	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.020	-0.005	13.250	1.363	1.363	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.014	-0.010	13.586	-1.797	-1.797	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.041	0.026	15.622	-0.423	-0.423	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.017	-0.002	17.191	0.522	0.522	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.894	0.953	19.194	12.765	12.765	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.052	0.034	20.680	0.929	0.929	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.068	0.031	20.647	-0.682	-0.682	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.032	0.004	21.770	-0.286	-0.286	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.051	-0.027	17.854	-0.343	-0.343	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.733	-0.827	17.043	-18.086	-18.086	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.842	-0.896	15.259	-19.012	-19.012	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.001	-0.007	17.345	0.688	0.688	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.087	-0.074	16.745	0.356	0.356	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.002	-0.011	16.525	0.106	0.106	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.005	0.007	19.605	0.699	0.699	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.017	-0.004	22.724	0.314	0.314	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.062	-0.009	19.438	0.108	0.108	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.017	0.012	22.760	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.791	0.856	18.262	15.749	15.749	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.049	0.047	18.772	-0.742	-0.742	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.025	-0.023	15.673	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.005	-0.010	18.142	-0.380	-0.380	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.016	-0.011	16.909	1.293	1.293	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.015	-0.005	19.692	0.086	0.086	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.011	-0.021	23.040	0.242	0.242	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.000	0.010	23.694	-0.274	-0.274	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.002	0.014	26.620	0.321	0.321	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.019	0.025	30.325	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.023	-0.018	32.457	0.247	0.247	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.016	0.002	34.688	-0.181	-0.181	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.062	0.045	36.102	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.798	0.878	31.209	9.727	9.727	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.005	-0.004	25.546	0.141	0.141	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.019	0.006	28.401	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.038	0.009	23.377	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	133	MET	0	-0.026	-0.003	24.887	0.182	0.182	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.831	0.893	20.003	14.497	14.497	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.774	-0.854	24.191	-11.515	-11.515	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.946	-0.955	22.209	-13.719	-13.719	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.015	-0.014	23.407	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.040	0.019	25.889	0.250	0.250	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.051	-0.005	26.540	-0.492	-0.492	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.014	-0.006	21.798	0.008	0.008	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.005	0.005	25.958	0.186	0.186	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.027	-0.023	21.816	-0.574	-0.574	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.776	-0.862	26.587	-10.189	-10.189	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.013	-0.016	27.283	-0.429	-0.429	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.011	-0.007	28.969	-0.104	-0.104	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.039	-0.055	26.460	-0.374	-0.374	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.023	-0.005	22.349	-0.663	-0.663	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.879	-0.902	22.427	-12.868	-12.868	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.034	-0.033	21.573	0.030	0.030	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.865	-0.908	23.725	-10.599	-10.599	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.004	-0.002	24.658	-0.087	-0.087	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.008	-0.006	21.117	0.188	0.188	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.004	0.006	26.985	0.360	0.360	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.031	0.014	30.804	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.005	-0.004	33.006	0.284	0.284	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.818	-0.909	36.271	-7.993	-7.993	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.013	-0.006	36.750	0.226	0.226	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.854	0.939	37.942	7.641	7.641	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.016	0.005	33.601	0.127	0.127	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.072	-0.060	36.353	-0.107	-0.107	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.078	-0.046	33.304	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.023	-0.021	30.173	-0.419	-0.419	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.069	-0.030	28.499	-0.325	-0.325	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.047	0.017	29.078	0.467	0.467	0.000	0.000	0.000	0.000
164	A	165	CYS	0	-0.061	0.019	28.851	-0.409	-0.409	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.020	-0.006	26.515	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	167	HIS	1	0.846	0.925	28.514	10.343	10.343	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.030	0.013	31.427	0.287	0.287	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.837	0.918	34.447	8.779	8.779	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.028	0.010	36.665	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.751	-0.854	39.660	-6.881	-6.881	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.023	-0.006	43.372	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.040	-0.016	45.361	0.141	0.141	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.061	-0.051	45.778	0.013	0.013	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.020	0.015	42.956	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.039	-0.042	41.466	-0.198	-0.198	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.001	0.019	34.370	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	178	CYS	0	-0.018	-0.001	38.397	0.094	0.094	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.004	-0.021	34.504	-0.221	-0.221	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.014	-0.010	33.244	0.259	0.259	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.011	0.015	33.061	-0.345	-0.345	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.012	-0.043	28.332	0.280	0.280	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.037	0.044	31.680	-0.374	-0.374	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.007	-0.003	32.126	-0.205	-0.205	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.834	0.903	34.299	8.066	8.066	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.066	0.046	30.428	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.005	-0.007	24.682	0.182	0.182	0.000	0.000	0.000	0.000
187	A	188	MET	0	-0.055	-0.001	29.383	0.088	0.088	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.037	-0.013	32.042	0.383	0.383	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.030	0.009	34.837	-0.144	-0.144	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.829	-0.899	36.848	-8.054	-8.054	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.014	0.020	36.226	-0.437	-0.437	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.009	0.000	37.436	0.207	0.207	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.033	-0.025	37.908	-0.257	-0.257	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.002	-0.005	35.450	0.102	0.102	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.755	-0.838	39.380	-7.201	-7.201	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.008	0.004	36.127	0.089	0.089	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.053	0.024	39.598	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.064	0.027	40.135	-0.244	-0.244	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.023	-0.005	40.662	-0.090	-0.090	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.026	0.009	37.639	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.783	0.884	37.911	7.976	7.976	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.003	0.005	38.460	0.036	0.036	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.058	-0.022	40.703	0.187	0.187	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.806	0.889	42.515	7.112	7.112	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.734	-0.876	37.858	-8.640	-8.640	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.026	0.004	41.627	0.122	0.122	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.005	-0.001	41.301	-0.128	-0.128	0.000	0.000	0.000	0.000
208	A	209	PHE	0	0.010	-0.017	40.205	0.232	0.232	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.057	-0.028	40.897	-0.176	-0.176	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.016	-0.011	36.908	0.267	0.267	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.024	-0.004	40.152	0.023	0.023	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.010	-0.033	37.210	0.080	0.080	0.000	0.000	0.000	0.000
213	A	214	TYR	0	0.034	0.020	33.701	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	215	CYS	0	-0.055	-0.016	33.025	-0.108	-0.108	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.034	0.002	28.434	-0.222	-0.222	0.000	0.000	0.000	0.000
216	A	217	MET	0	0.011	0.013	31.152	0.351	0.351	0.000	0.000	0.000	0.000
217	A	218	HIS	0	0.016	-0.005	26.541	0.019	0.019	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.766	-0.898	30.699	-9.535	-9.535	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.040	-0.015	33.532	0.138	0.138	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.049	0.011	37.240	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.034	-0.013	39.970	0.008	0.008	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.020	-0.023	42.570	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.820	-0.891	46.177	-6.244	-6.244	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.838	-0.906	49.082	-6.133	-6.133	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.048	-0.031	47.357	0.010	0.010	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.016	0.003	41.953	-0.129	-0.129	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.007	-0.012	42.042	0.136	0.136	0.000	0.000	0.000	0.000
228	A	229	PHE	0	0.012	-0.002	38.141	-0.252	-0.252	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.036	0.016	38.095	0.184	0.184	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.021	-0.009	37.409	-0.254	-0.254	0.000	0.000	0.000	0.000
231	A	232	MET	0	0.061	0.062	32.243	0.257	0.257	0.000	0.000	0.000	0.000
232	A	233	PRO	0	0.015	0.014	36.078	-0.205	-0.205	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.010	-0.009	28.988	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.024	0.011	32.070	-0.165	-0.165	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.022	0.012	29.096	-0.291	-0.291	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.020	-0.035	30.224	0.384	0.384	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.029	0.014	28.925	-0.475	-0.475	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.830	-0.910	29.566	-9.732	-9.732	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.849	0.915	27.876	10.095	10.095	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.005	0.006	24.632	-0.518	-0.518	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.907	-0.966	25.148	-10.808	-10.808	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.065	-0.044	26.766	-0.087	-0.087	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.801	0.900	21.622	13.576	13.576	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.008	0.020	23.203	-0.306	-0.306	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.027	0.019	22.986	-0.281	-0.281	0.000	0.000	0.000	0.000
246	A	247	PHE	0	0.001	-0.009	23.514	0.619	0.619	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.003	-0.021	25.356	0.437	0.437	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.037	0.004	27.787	-0.261	-0.261	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.023	-0.011	30.603	0.143	0.143	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.830	-0.882	33.349	-8.219	-8.219	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.005	-0.016	36.761	0.099	0.099	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.086	-0.059	39.189	0.272	0.272	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.017	0.006	39.197	0.205	0.205	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.007	0.007	41.863	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	256	CYS	0	-0.036	0.005	39.964	-0.242	-0.242	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.005	-0.014	41.640	0.321	0.321	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.013	0.000	42.033	-0.214	-0.214	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.026	0.011	43.007	0.191	0.191	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.001	-0.012	43.992	-0.148	-0.148	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.039	0.015	43.830	0.105	0.105	0.000	0.000	0.000	0.000
261	A	262	PRO	0	0.025	0.007	46.783	-0.078	-0.078	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.793	0.882	44.943	7.025	7.025	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.053	-0.024	47.408	-0.176	-0.176	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.043	0.040	49.507	0.163	0.163	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.853	-0.937	48.144	-6.434	-6.434	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.016	0.001	46.401	0.009	0.009	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.785	0.877	47.994	6.118	6.118	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.865	-0.921	50.903	-6.014	-6.014	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.086	-0.028	44.524	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.832	0.910	48.677	6.034	6.034	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.007	0.011	41.258	-0.187	-0.187	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.008	0.007	47.253	0.146	0.146	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.927	0.959	46.519	6.421	6.421	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.009	0.004	44.129	0.153	0.153	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.021	0.006	45.433	-0.057	-0.057	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.055	-0.044	39.066	-0.194	-0.194	0.000	0.000	0.000	0.000
277	A	278	CYS	0	-0.034	-0.007	39.482	0.069	0.069	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.049	0.010	29.879	-0.135	-0.135	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.012	-0.032	35.211	0.152	0.152	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.035	0.018	32.824	-0.312	-0.312	0.000	0.000	0.000	0.000
281	A	282	HIS	1	0.722	0.832	28.607	10.683	10.683	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.037	-0.026	33.732	0.210	0.210	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.051	-0.002	36.766	-0.038	-0.038	0.000	0.000	0.000	0.000
284	A	285	ASN	0	0.013	-0.006	38.520	-0.093	-0.093	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.018	-0.009	41.255	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	PHE	0	-0.011	0.003	43.791	0.030	0.030	0.000	0.000	0.000	0.000
287	A	288	ASN	0	-0.033	-0.026	47.397	-0.136	-0.136	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.922	-0.950	50.713	-5.761	-5.761	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.036	0.014	54.275	0.072	0.072	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.028	-0.040	54.465	-0.078	-0.078	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.858	0.940	53.294	5.636	5.636	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.003	0.002	47.092	-0.043	-0.043	0.000	0.000	0.000	0.000
293	A	294	HIS	0	0.024	0.006	47.814	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	295	ILE	0	0.004	-0.007	40.146	-0.076	-0.076	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.733	-0.788	42.248	-7.083	-7.083	0.000	0.000	0.000	0.000
296	A	297	MET	0	0.037	0.001	36.928	-0.117	-0.117	0.000	0.000	0.000	0.000
297	A	298	PRO	0	-0.002	0.019	34.996	0.199	0.199	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.028	-0.004	36.961	-0.121	-0.121	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.024	0.006	34.474	0.099	0.099	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.920	0.952	37.357	7.772	7.772	0.000	0.000	0.000	0.000
301	A	302	ASN	0	0.021	0.017	33.234	-0.196	-0.196	0.000	0.000	0.000	0.000
302	A	303	ASN	0	0.017	-0.010	26.767	0.123	0.123	0.000	0.000	0.000	0.000
303	A	304	SER	0	0.035	0.034	30.572	-0.150	-0.150	0.000	0.000	0.000	0.000
304	A	305	PHE	0	0.020	0.004	25.477	-0.077	-0.077	0.000	0.000	0.000	0.000
305	A	306	PRO	0	-0.041	-0.007	23.625	-0.125	-0.125	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.010	-0.007	21.203	-0.650	-0.650	0.000	0.000	0.000	0.000
307	A	308	PHE	0	-0.034	-0.021	21.529	-0.584	-0.584	0.000	0.000	0.000	0.000
308	A	309	ASP	-1	-0.902	-0.950	21.506	-13.896	-13.896	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.034	-0.020	23.639	0.236	0.236	0.000	0.000	0.000	0.000
310	A	311	HIS	0	0.019	0.005	27.239	-0.216	-0.216	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.004	-0.005	29.058	0.390	0.390	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.036	-0.008	30.147	-0.158	-0.158	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.008	-0.012	26.642	-0.123	-0.123	0.000	0.000	0.000	0.000
314	A	315	PHE	0	0.007	0.003	26.787	0.306	0.306	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.795	-0.881	28.674	-9.117	-9.117	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.011	-0.027	30.465	0.058	0.058	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.021	-0.003	32.555	0.159	0.159	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.031	-0.025	35.444	0.173	0.173	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.013	0.007	32.623	0.109	0.109	0.000	0.000	0.000	0.000
320	A	321	GLN	0	-0.056	-0.033	33.546	0.070	0.070	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.006	0.012	34.785	0.205	0.205	0.000	0.000	0.000	0.000
322	A	323	PHE	0	0.017	-0.004	36.175	0.026	0.026	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.019	0.004	39.288	0.082	0.082	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.049	-0.043	40.469	0.296	0.296	0.000	0.000	0.000	0.000
325	A	326	ARG	1	0.845	0.898	42.741	6.705	6.705	0.000	0.000	0.000	0.000
326	A	327	TRP	0	-0.031	-0.025	40.983	0.108	0.108	0.000	0.000	0.000	0.000
327	A	328	THR	0	-0.012	-0.022	46.307	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	329	VAL	0	0.014	0.012	48.458	0.054	0.054	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.714	-0.854	51.049	-5.690	-5.690	0.000	0.000	0.000	0.000
330	A	331	MET	0	-0.012	0.010	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	332	ALA	0	-0.027	-0.012	54.539	0.056	0.056	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.046	-0.018	55.908	0.096	0.096	0.000	0.000	0.000	0.000
333	A	334	ASN	0	0.006	-0.006	56.984	-0.093	-0.093	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.014	-0.003	55.889	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.868	-0.942	50.407	-6.296	-6.296	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.006	0.000	50.924	-0.100	-0.100	0.000	0.000	0.000	0.000
337	A	338	PHE	0	-0.003	-0.005	44.910	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.911	-0.925	51.171	-5.708	-5.708	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.831	0.892	50.049	6.466	6.466	0.000	0.000	0.000	0.000
340	A	341	THR	0	-0.024	-0.006	46.818	-0.127	-0.127	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.888	-0.925	47.419	-6.215	-6.215	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.906	0.973	42.864	7.219	7.219	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.030	-0.016	44.085	0.134	0.134	0.000	0.000	0.000	0.000
344	A	345	PHE	0	-0.002	-0.006	39.466	0.090	0.090	0.000	0.000	0.000	0.000
345	A	346	ASP	-1	-0.924	-0.975	43.165	-7.277	-7.277	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.867	0.952	39.536	7.942	7.942	0.000	0.000	0.000	0.000
347	A	348	PRO	0	0.011	0.007	35.696	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	349	ASP	-1	-0.801	-0.905	35.077	-8.609	-8.609	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.755	-0.869	31.088	-10.080	-10.080	0.000	0.000	0.000	0.000
350	A	351	PHE	0	-0.072	-0.039	26.081	-0.048	-0.048	0.000	0.000	0.000	0.000
351	A	352	PRO	0	-0.002	0.010	31.806	0.082	0.082	0.000	0.000	0.000	0.000
352	A	353	ARG	1	0.805	0.888	31.196	9.581	9.581	0.000	0.000	0.000	0.000
353	A	354	ILE	0	0.054	0.026	36.780	0.215	0.215	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.740	-0.845	39.338	-7.459	-7.459	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.864	-0.938	36.836	-8.586	-8.586	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.711	0.829	40.489	7.058	7.058	0.000	0.000	0.000	0.000
357	A	358	TYR	0	-0.016	-0.009	43.766	0.216	0.216	0.000	0.000	0.000	0.000
358	A	359	ALA	0	0.055	0.038	40.705	0.032	0.032	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.077	-0.033	42.622	0.206	0.206	0.000	0.000	0.000	0.000
360	A	361	ARG	1	0.820	0.893	44.707	6.654	6.654	0.000	0.000	0.000	0.000
361	A	362	ALA	0	0.011	0.002	46.884	-0.094	-0.094	0.000	0.000	0.000	0.000
362	A	363	TYR	0	-0.056	-0.058	43.234	-0.039	-0.039	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.772	0.840	47.519	6.380	6.380	0.000	0.000	0.000	0.000
364	A	365	HIS	0	-0.012	0.007	44.113	-0.138	-0.138	0.000	0.000	0.000	0.000
365	A	366	GLY	0	0.054	0.026	41.163	-0.093	-0.093	0.000	0.000	0.000	0.000
366	A	367	TRP	0	-0.077	-0.057	37.298	0.117	0.117	0.000	0.000	0.000	0.000
367	A	368	MET	0	-0.009	0.010	35.224	-0.036	-0.036	0.000	0.000	0.000	0.000
368	A	369	LEU	0	-0.025	0.004	29.171	0.048	0.048	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.007	-0.019	33.278	0.104	0.104	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.008	-0.004	29.661	-0.237	-0.237	0.000	0.000	0.000	0.000
371	A	372	ASP	-1	-0.893	-0.964	33.389	-8.159	-8.159	0.000	0.000	0.000	0.000
372	A	373	THR	0	0.016	-0.019	33.769	-0.208	-0.208	0.000	0.000	0.000	0.000
373	A	374	GLU	-1	-0.926	-0.928	35.484	-8.307	-8.307	0.000	0.000	0.000	0.000
374	A	375	LYS	1	0.864	0.949	34.770	8.497	8.497	0.000	0.000	0.000	0.000
375	A	376	PRO	0	-0.020	-0.006	34.455	-0.215	-0.215	0.000	0.000	0.000	0.000
376	A	377	TYR	0	0.027	-0.019	24.076	-0.079	-0.079	0.000	0.000	0.000	0.000
377	A	378	GLU	-1	-0.894	-0.953	28.647	-10.415	-10.415	0.000	0.000	0.000	0.000
378	A	379	ALA	0	0.001	0.011	23.842	-0.181	-0.181	0.000	0.000	0.000	0.000
379	A	380	PRO	0	-0.029	-0.006	22.441	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	381	GLY	0	0.009	-0.007	20.683	-0.607	-0.607	0.000	0.000	0.000	0.000
381	A	382	GLY	0	-0.032	-0.012	21.050	-0.439	-0.439	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.012	-0.024	21.477	0.306	0.306	0.000	0.000	0.000	0.000
383	A	384	PHE	0	0.021	0.018	23.462	0.088	0.088	0.000	0.000	0.000	0.000
384	A	385	TYR	0	-0.013	-0.012	25.467	0.351	0.351	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.008	0.003	24.244	0.259	0.259	0.000	0.000	0.000	0.000
386	A	387	LEU	0	0.012	0.019	26.356	-0.176	-0.176	0.000	0.000	0.000	0.000
387	A	388	THR	0	0.025	0.003	27.534	0.366	0.366	0.000	0.000	0.000	0.000
388	A	389	ASN	0	0.018	-0.001	29.422	0.087	0.087	0.000	0.000	0.000	0.000
389	A	390	THR	0	-0.027	-0.017	31.114	0.292	0.292	0.000	0.000	0.000	0.000
390	A	391	LEU	0	0.002	0.023	33.664	-0.137	-0.137	0.000	0.000	0.000	0.000
391	A	392	GLY	0	0.013	-0.008	35.365	0.256	0.256	0.000	0.000	0.000	0.000
392	A	393	HIS	1	0.842	0.922	38.534	7.171	7.171	0.000	0.000	0.000	0.000
393	A	394	ILE	0	0.019	-0.001	41.446	0.109	0.109	0.000	0.000	0.000	0.000
394	A	395	ASP	-1	-0.725	-0.810	44.062	-6.453	-6.453	0.000	0.000	0.000	0.000
395	A	396	LEU	0	0.019	-0.004	44.158	0.134	0.134	0.000	0.000	0.000	0.000
396	A	397	ALA	0	-0.023	-0.003	48.172	0.105	0.105	0.000	0.000	0.000	0.000
397	A	398	THR	0	-0.119	-0.095	50.916	0.141	0.141	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.017	0.020	49.148	0.077	0.077	0.000	0.000	0.000	0.000
399	A	400	LYS	1	0.895	0.961	48.761	5.993	5.993	0.000	0.000	0.000	0.000
400	A	401	SER	0	0.042	0.013	43.723	-0.122	-0.122	0.000	0.000	0.000	0.000
401	A	402	SER	0	-0.075	-0.031	43.855	0.095	0.095	0.000	0.000	0.000	0.000
402	A	403	SER	0	0.022	-0.002	39.075	-0.127	-0.127	0.000	0.000	0.000	0.000
403	A	404	TRP	0	0.019	0.019	33.069	0.055	0.055	0.000	0.000	0.000	0.000
404	A	405	TRP	0	-0.001	0.003	33.603	-0.028	-0.028	0.000	0.000	0.000	0.000
405	A	406	ALA	0	0.030	0.014	31.153	0.121	0.121	0.000	0.000	0.000	0.000
406	A	407	GLY	0	0.018	0.017	32.214	-0.156	-0.156	0.000	0.000	0.000	0.000
407	A	408	PRO	0	-0.028	-0.019	31.750	-0.246	-0.246	0.000	0.000	0.000	0.000
408	A	409	ARG	1	0.817	0.891	26.922	10.978	10.978	0.000	0.000	0.000	0.000
409	A	410	CYS	0	-0.056	-0.016	26.505	-0.636	-0.636	0.000	0.000	0.000	0.000
410	A	411	ALA	0	-0.013	0.004	25.064	0.201	0.201	0.000	0.000	0.000	0.000
411	A	412	ILE	0	-0.018	0.000	27.154	0.019	0.019	0.000	0.000	0.000	0.000
412	A	413	GLN	0	0.010	0.006	21.253	-0.036	-0.036	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-0.755	-0.877	26.646	-10.247	-10.247	0.000	0.000	0.000	0.000
414	A	415	PRO	0	-0.023	-0.001	28.893	-0.099	-0.099	0.000	0.000	0.000	0.000
415	A	416	CYS	0	-0.014	-0.013	32.015	0.021	0.021	0.000	0.000	0.000	0.000
416	A	417	PHE	0	0.002	0.017	33.783	0.075	0.075	0.000	0.000	0.000	0.000
417	A	418	ILE	0	0.011	0.000	35.095	-0.132	-0.132	0.000	0.000	0.000	0.000
418	A	419	PRO	0	-0.016	0.012	39.134	0.093	0.093	0.000	0.000	0.000	0.000
419	A	420	ARG	1	0.796	0.856	42.880	6.934	6.934	0.000	0.000	0.000	0.000
420	A	421	SER	0	-0.020	-0.009	44.957	0.051	0.051	0.000	0.000	0.000	0.000
421	A	422	PRO	0	0.044	0.010	46.134	-0.032	-0.032	0.000	0.000	0.000	0.000
422	A	423	ASP	-1	-0.885	-0.932	47.229	-6.300	-6.300	0.000	0.000	0.000	0.000
423	A	424	ALA	0	-0.057	-0.007	47.058	0.119	0.119	0.000	0.000	0.000	0.000
424	A	425	PRO	0	0.026	0.000	48.928	-0.045	-0.045	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.771	-0.862	46.402	-6.962	-6.962	0.000	0.000	0.000	0.000
426	A	427	GLY	0	-0.011	-0.028	43.980	0.049	0.049	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.865	-0.901	44.861	-6.805	-6.805	0.000	0.000	0.000	0.000
428	A	429	GLY	0	0.039	0.009	43.223	-0.023	-0.023	0.000	0.000	0.000	0.000
429	A	430	TYR	0	0.010	0.007	38.933	0.104	0.104	0.000	0.000	0.000	0.000
430	A	431	VAL	0	-0.008	0.000	35.328	-0.012	-0.012	0.000	0.000	0.000	0.000
431	A	432	ILE	0	-0.015	0.003	31.631	0.018	0.018	0.000	0.000	0.000	0.000
432	A	433	ALA	0	0.046	0.014	30.111	-0.046	-0.046	0.000	0.000	0.000	0.000
433	A	434	LEU	0	-0.027	0.003	23.375	0.035	0.035	0.000	0.000	0.000	0.000
434	A	435	VAL	0	-0.011	-0.008	27.283	0.100	0.100	0.000	0.000	0.000	0.000
435	A	436	ASP	-1	-0.777	-0.848	22.933	-13.867	-13.867	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.725	-0.848	24.917	-11.884	-11.884	0.000	0.000	0.000	0.000
437	A	438	HIS	0	0.012	-0.026	21.812	-1.121	-1.121	0.000	0.000	0.000	0.000
438	A	439	VAL	0	-0.054	-0.024	21.474	-0.608	-0.608	0.000	0.000	0.000	0.000
439	A	440	ALA	0	-0.052	-0.036	22.574	-0.290	-0.290	0.000	0.000	0.000	0.000
440	A	441	ASN	0	-0.063	-0.018	18.585	-1.079	-1.079	0.000	0.000	0.000	0.000
441	A	442	TYR	0	0.030	0.018	20.287	-0.522	-0.522	0.000	0.000	0.000	0.000
442	A	443	SER	0	-0.018	-0.037	22.567	-0.218	-0.218	0.000	0.000	0.000	0.000
443	A	444	ASP	-1	-0.780	-0.872	24.257	-10.931	-10.931	0.000	0.000	0.000	0.000
444	A	445	LEU	0	-0.043	-0.019	27.790	-0.021	-0.021	0.000	0.000	0.000	0.000
445	A	446	ALA	0	-0.010	0.004	29.236	0.316	0.316	0.000	0.000	0.000	0.000
446	A	447	ILE	0	0.021	0.000	32.469	-0.018	-0.018	0.000	0.000	0.000	0.000
447	A	448	PHE	0	0.021	0.014	33.644	0.134	0.134	0.000	0.000	0.000	0.000
448	A	449	ASP	-1	-0.741	-0.867	38.505	-7.135	-7.135	0.000	0.000	0.000	0.000
449	A	450	ALA	0	-0.013	-0.002	40.865	-0.026	-0.026	0.000	0.000	0.000	0.000
450	A	451	GLN	0	-0.029	-0.034	41.878	0.072	0.072	0.000	0.000	0.000	0.000
451	A	452	HIS	1	0.795	0.893	43.809	6.989	6.989	0.000	0.000	0.000	0.000
452	A	453	VAL	0	0.063	0.037	38.910	-0.041	-0.041	0.000	0.000	0.000	0.000
453	A	454	ASP	-1	-0.860	-0.923	39.989	-7.388	-7.388	0.000	0.000	0.000	0.000
454	A	455	GLN	0	-0.072	-0.050	42.276	0.067	0.067	0.000	0.000	0.000	0.000
455	A	456	GLY	0	0.001	0.010	38.466	-0.029	-0.029	0.000	0.000	0.000	0.000
456	A	457	PRO	0	-0.079	-0.044	34.741	0.107	0.107	0.000	0.000	0.000	0.000
457	A	458	ILE	0	-0.030	-0.012	37.474	0.130	0.130	0.000	0.000	0.000	0.000
458	A	459	ALA	0	-0.014	-0.005	36.614	0.111	0.111	0.000	0.000	0.000	0.000
459	A	460	ARG	1	0.853	0.910	30.975	9.704	9.704	0.000	0.000	0.000	0.000
460	A	461	ALA	0	0.011	0.018	30.164	0.144	0.144	0.000	0.000	0.000	0.000
461	A	462	LYS	1	0.862	0.933	27.957	9.548	9.548	0.000	0.000	0.000	0.000
462	A	463	LEU	0	0.024	0.011	22.502	-0.110	-0.110	0.000	0.000	0.000	0.000
463	A	464	PRO	0	-0.008	0.001	21.599	-0.124	-0.124	0.000	0.000	0.000	0.000
464	A	465	VAL	0	-0.042	-0.042	16.535	-0.833	-0.833	0.000	0.000	0.000	0.000
465	A	466	ARG	1	0.808	0.919	17.176	17.319	17.319	0.000	0.000	0.000	0.000
466	A	467	ILE	0	-0.027	-0.019	17.839	-1.218	-1.218	0.000	0.000	0.000	0.000
467	A	468	ARG	1	0.797	0.882	13.026	22.714	22.714	0.000	0.000	0.000	0.000
468	A	469	GLN	0	0.020	0.004	17.452	0.661	0.661	0.000	0.000	0.000	0.000
469	A	470	GLY	0	0.049	0.012	19.391	-0.585	-0.585	0.000	0.000	0.000	0.000
470	A	471	LEU	0	-0.105	-0.035	21.190	0.148	0.148	0.000	0.000	0.000	0.000
471	A	472	HIS	0	-0.027	-0.036	23.885	0.350	0.350	0.000	0.000	0.000	0.000
472	A	473	GLY	0	0.028	-0.003	25.494	-0.576	-0.576	0.000	0.000	0.000	0.000
473	A	474	ASN	0	-0.061	-0.038	27.847	0.685	0.685	0.000	0.000	0.000	0.000
474	A	475	TRP	0	0.079	0.035	30.977	-0.277	-0.277	0.000	0.000	0.000	0.000
475	A	476	ALA	0	-0.057	-0.027	33.687	0.173	0.173	0.000	0.000	0.000	0.000
476	A	477	ASP	-1	-0.798	-0.866	35.460	-7.950	-7.950	0.000	0.000	0.000	0.000
477	A	478	ALA	0	0.034	-0.003	37.502	-0.081	-0.081	0.000	0.000	0.000	0.000
478	A	479	SER	0	-0.077	-0.059	38.527	-0.009	-0.009	0.000	0.000	0.000	0.000
479	A	480	ARG	1	0.817	0.898	35.287	8.863	8.863	0.000	0.000	0.000	0.000
480	A	481	LEU	0	-0.081	-0.044	33.803	-0.269	-0.269	0.000	0.000	0.000	0.000
481	A	482	ALA	-1	-0.932	-0.945	37.138	-7.930	-7.930	0.000	0.000	0.000	0.000

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