FMO DATABASE

FMODB ID: QLR1Y

Calculation Name: 4ZCH-A-Xray547

Preferred Name: Tumor necrosis factor ligand superfamily member 13B

Target Type: SINGLE PROTEIN

Ligand Name: tris-hydroxymethyl-methyl-ammonium

Ligand 3-letter code: 144

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZCH

Chain ID: A

ChEMBL ID: CHEMBL2364158

UniProt ID: Q9Y275

Base Structure: X-ray

Registration Date: 2025-10-05

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	435
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8348522.413938
FMO2-HF: Nuclear repulsion	8177729.068378
FMO2-HF: Total energy	-170793.34556
FMO2-MP2: Total energy	-171291.742548

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:7:HIS)

Summations of interaction energy for fragment #1(A:7:HIS)

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.
-155.225	-157.442	36.105	-12.319	-21.568	-0.161

Interaction energy analysis for fragmet #1(A:7:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.771 / q_NPA : 0.918

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	9	VAL	0	-0.046	-0.019	3.801	-7.514	-6.490	0.004	-0.465	-0.563	0.002
30	A	36	ARG	1	0.785	0.893	3.218	63.483	64.225	0.035	-0.250	-0.527	0.000
31	A	37	GLY	0	0.039	0.034	3.412	-4.146	-3.858	0.015	-0.101	-0.202	0.000
32	A	38	ARG	1	0.852	0.905	3.644	25.847	26.069	0.000	-0.020	-0.201	0.000
33	A	39	GLY	0	0.009	0.018	4.051	3.238	3.330	-0.001	-0.015	-0.076	0.000
45	A	51	ASP	0	-0.065	-0.081	4.169	2.394	2.547	-0.001	-0.021	-0.131	0.000
133	A	140	VAL	0	0.020	-0.004	4.640	-3.118	-3.091	-0.001	-0.004	-0.022	0.000
134	A	141	LYS	0	0.005	0.055	2.148	6.078	7.650	2.891	-1.399	-3.064	-0.004
135	A	142	LEU	0	-0.069	-0.028	2.049	-35.839	-35.302	5.802	-3.551	-2.788	-0.045
136	A	143	GLY	0	0.091	0.061	2.502	-7.961	-5.987	0.505	-1.307	-1.172	-0.012
137	A	144	GLY	0	-0.003	-0.057	2.125	-27.226	-30.737	18.555	-7.723	-7.320	-0.052
138	A	145	GLY	0	-0.012	-0.012	2.005	-5.277	-13.464	8.255	3.829	-3.897	-0.041
139	A	146	GLY	0	-0.028	-0.011	3.529	3.014	3.231	0.000	-0.068	-0.149	0.000
140	A	147	SER	0	-0.015	-0.026	3.120	-1.672	-0.150	0.027	-0.714	-0.836	-0.006
435	A	444	LEU	-1	-0.829	-0.876	3.575	-75.632	-74.521	0.019	-0.510	-0.620	-0.003
4	A	10	LEU	0	-0.026	-0.021	6.202	4.596	4.596	0.000	0.000	0.000	0.000
5	A	11	HIS	0	0.085	0.073	9.939	-1.129	-1.129	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.007	-0.011	12.909	0.622	0.622	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.031	0.020	16.311	0.257	0.257	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.001	-0.002	19.949	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.032	0.002	22.899	0.242	0.242	0.000	0.000	0.000	0.000
10	A	16	ASN	0	-0.066	-0.056	24.891	0.854	0.854	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.018	0.019	26.467	-0.508	-0.508	0.000	0.000	0.000	0.000
12	A	18	ALA	0	-0.006	0.009	28.982	0.337	0.337	0.000	0.000	0.000	0.000
13	A	19	SER	0	0.011	-0.012	29.579	0.323	0.323	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.829	0.888	32.287	8.278	8.278	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.714	-0.840	35.228	-8.197	-8.197	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.897	-0.927	35.891	-8.340	-8.340	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.053	-0.038	33.655	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.895	-0.943	34.544	-8.463	-8.463	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.053	-0.009	30.309	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.052	-0.049	29.263	0.222	0.222	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.862	-0.890	25.937	-11.747	-11.747	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.014	-0.021	23.132	0.345	0.345	0.000	0.000	0.000	0.000
23	A	29	MET	0	-0.042	-0.005	23.003	-0.452	-0.452	0.000	0.000	0.000	0.000
24	A	30	TRP	0	0.029	0.002	18.605	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.001	-0.005	18.560	0.504	0.504	0.000	0.000	0.000	0.000
26	A	32	PRO	0	-0.034	-0.034	13.487	-0.474	-0.474	0.000	0.000	0.000	0.000
27	A	33	ALA	0	-0.015	0.006	15.606	0.821	0.821	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.019	-0.008	11.627	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.909	0.948	8.053	23.994	23.994	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.019	0.004	5.464	2.019	2.019	0.000	0.000	0.000	0.000
35	A	41	GLN	0	-0.068	-0.041	8.625	0.417	0.417	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.020	0.017	11.724	0.404	0.404	0.000	0.000	0.000	0.000
37	A	43	GLN	0	-0.027	-0.025	14.978	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	44	GLY	0	0.060	0.029	18.217	0.687	0.687	0.000	0.000	0.000	0.000
39	A	45	TYR	0	0.049	0.017	20.464	-0.447	-0.447	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.041	0.025	18.988	0.080	0.080	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.090	-0.044	12.506	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.957	1.001	13.675	17.523	17.523	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.003	-0.004	10.130	-1.856	-1.856	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.017	-0.010	8.395	2.724	2.724	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.017	0.013	8.122	-1.469	-1.469	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.046	0.020	8.521	-2.294	-2.294	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.024	-0.009	8.242	2.021	2.021	0.000	0.000	0.000	0.000
49	A	55	TYR	0	0.000	-0.024	6.634	-8.661	-8.661	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.004	0.018	8.030	3.555	3.555	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.032	-0.011	9.742	-2.077	-2.077	0.000	0.000	0.000	0.000
52	A	58	TYR	0	0.011	-0.019	10.854	0.870	0.870	0.000	0.000	0.000	0.000
53	A	59	SER	0	-0.009	-0.006	14.994	0.029	0.029	0.000	0.000	0.000	0.000
54	A	60	GLN	0	-0.030	-0.010	18.145	0.160	0.160	0.000	0.000	0.000	0.000
55	A	61	VAL	0	0.019	0.020	21.071	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.021	0.003	24.400	0.267	0.267	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.005	0.001	27.069	0.216	0.216	0.000	0.000	0.000	0.000
58	A	64	GLN	0	0.041	0.018	30.649	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.839	-0.916	33.405	-9.194	-9.194	0.000	0.000	0.000	0.000
60	A	66	VAL	0	0.044	0.018	36.118	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	67	THR	0	-0.002	-0.001	39.512	0.057	0.057	0.000	0.000	0.000	0.000
62	A	68	PHE	0	-0.019	-0.023	37.012	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	69	THR	0	0.039	0.007	34.970	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.050	0.014	31.523	0.067	0.067	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.060	0.012	28.383	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	72	GLN	0	-0.031	-0.019	21.794	0.794	0.794	0.000	0.000	0.000	0.000
67	A	73	VAL	0	0.003	-0.003	23.954	-0.104	-0.104	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.005	0.012	17.254	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.007	0.004	20.146	0.288	0.288	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.748	0.855	15.828	17.117	17.117	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.883	-0.919	19.420	-12.233	-12.233	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.019	-0.006	19.785	-0.942	-0.942	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.037	-0.029	19.414	0.250	0.250	0.000	0.000	0.000	0.000
74	A	80	GLY	0	-0.014	0.000	22.216	0.345	0.345	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.863	0.944	19.107	15.778	15.778	0.000	0.000	0.000	0.000
76	A	82	GLN	0	0.059	0.025	23.270	-0.587	-0.587	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.855	-0.924	20.482	-15.284	-15.284	0.000	0.000	0.000	0.000
78	A	84	THR	0	-0.035	-0.013	21.374	-0.629	-0.629	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.057	-0.017	15.637	-0.294	-0.294	0.000	0.000	0.000	0.000
80	A	86	PHE	0	0.027	0.002	16.027	-0.202	-0.202	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.812	0.901	21.191	11.584	11.584	0.000	0.000	0.000	0.000
82	A	88	CYS	0	-0.089	-0.020	23.482	0.156	0.156	0.000	0.000	0.000	0.000
83	A	89	ILE	0	-0.028	-0.011	25.430	0.261	0.261	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.870	0.933	26.744	11.229	11.229	0.000	0.000	0.000	0.000
85	A	91	SER	0	0.019	0.003	31.457	0.291	0.291	0.000	0.000	0.000	0.000
86	A	92	MET	0	-0.070	0.035	34.681	-0.153	-0.153	0.000	0.000	0.000	0.000
87	A	93	PRO	0	-0.024	-0.014	36.352	0.242	0.242	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.021	-0.047	39.025	0.086	0.086	0.000	0.000	0.000	0.000
89	A	95	HIS	0	0.010	-0.004	41.085	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	96	PRO	0	0.021	0.005	41.678	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	97	ASP	-1	-0.912	-0.975	41.047	-7.870	-7.870	0.000	0.000	0.000	0.000
92	A	98	ARG	0	-0.002	0.036	39.826	0.034	0.034	0.000	0.000	0.000	0.000
93	A	99	ALA	0	-0.004	0.008	36.322	-0.183	-0.183	0.000	0.000	0.000	0.000
94	A	100	TYR	0	-0.046	-0.021	32.384	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	101	ASN	0	0.007	-0.004	30.931	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	102	SER	0	0.028	0.018	25.233	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	104	TYR	0	0.024	0.014	15.593	-0.349	-0.349	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.018	-0.040	20.072	0.270	0.270	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.001	-0.008	15.098	-0.843	-0.843	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.048	0.030	15.115	1.219	1.219	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.034	-0.021	11.075	-2.075	-2.075	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.058	0.028	12.081	1.568	1.568	0.000	0.000	0.000	0.000
103	A	110	HIS	0	-0.026	-0.004	11.498	-3.140	-3.140	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.015	-0.007	10.701	2.096	2.096	0.000	0.000	0.000	0.000
105	A	112	HIS	0	0.022	-0.009	12.185	-1.699	-1.699	0.000	0.000	0.000	0.000
106	A	113	GLN	0	-0.030	-0.024	11.587	0.511	0.511	0.000	0.000	0.000	0.000
107	A	114	GLY	0	-0.042	-0.024	13.606	1.314	1.314	0.000	0.000	0.000	0.000
108	A	115	ASP	-1	-0.754	-0.860	15.027	-17.497	-17.497	0.000	0.000	0.000	0.000
109	A	116	ILE	0	-0.024	-0.019	15.325	-1.352	-1.352	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.004	0.001	13.510	0.471	0.471	0.000	0.000	0.000	0.000
111	A	118	SER	0	0.012	0.007	17.231	0.159	0.159	0.000	0.000	0.000	0.000
112	A	119	VAL	0	-0.006	-0.011	19.349	-0.274	-0.274	0.000	0.000	0.000	0.000
113	A	120	ILE	0	0.023	0.022	21.880	0.392	0.392	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.030	0.012	25.632	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	122	PRO	0	-0.031	-0.023	28.327	0.291	0.291	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.888	0.940	31.088	9.251	9.251	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.029	0.029	33.187	-0.193	-0.193	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.793	0.860	34.618	8.181	8.181	0.000	0.000	0.000	0.000
119	A	126	ALA	0	0.010	0.033	31.555	0.152	0.152	0.000	0.000	0.000	0.000
120	A	127	LYS	1	0.956	0.966	32.900	8.073	8.073	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.003	-0.006	27.330	-0.107	-0.107	0.000	0.000	0.000	0.000
122	A	129	ASN	0	-0.044	-0.036	28.696	-0.096	-0.096	0.000	0.000	0.000	0.000
123	A	130	LEU	0	0.017	0.006	26.295	-0.497	-0.497	0.000	0.000	0.000	0.000
124	A	131	SER	0	0.011	0.017	25.623	-0.307	-0.307	0.000	0.000	0.000	0.000
125	A	132	PRO	0	0.026	0.004	21.496	-0.328	-0.328	0.000	0.000	0.000	0.000
126	A	133	HIS	0	0.040	0.026	20.791	-0.705	-0.705	0.000	0.000	0.000	0.000
127	A	134	GLY	0	-0.019	-0.014	22.568	0.047	0.047	0.000	0.000	0.000	0.000
128	A	135	THR	0	0.005	-0.013	22.712	0.065	0.065	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.039	-0.024	17.039	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	137	LEU	0	0.008	0.013	15.017	0.266	0.266	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.007	-0.011	12.430	-0.172	-0.172	0.000	0.000	0.000	0.000
132	A	139	PHE	0	0.023	0.014	8.239	0.751	0.751	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.885	-0.943	4.838	-53.633	-53.633	0.000	0.000	0.000	0.000
142	A	149	THR	0	-0.022	-0.005	6.490	3.037	3.037	0.000	0.000	0.000	0.000
143	A	150	VAL	0	0.001	0.026	7.905	3.244	3.244	0.000	0.000	0.000	0.000
144	A	151	THR	0	-0.002	-0.013	9.549	-2.383	-2.383	0.000	0.000	0.000	0.000
145	A	152	GLN	0	-0.101	-0.065	7.377	-2.650	-2.650	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.814	-0.897	10.410	-23.081	-23.081	0.000	0.000	0.000	0.000
147	A	154	CYS	0	-0.042	-0.029	12.414	-1.176	-1.176	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.030	-0.005	14.405	0.565	0.565	0.000	0.000	0.000	0.000
149	A	156	GLN	0	0.075	0.067	17.043	-0.754	-0.754	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.012	0.000	18.979	0.328	0.328	0.000	0.000	0.000	0.000
151	A	158	ILE	0	0.023	0.007	22.167	-0.339	-0.339	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.019	-0.002	24.639	0.259	0.259	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.848	-0.914	28.378	-9.923	-9.923	0.000	0.000	0.000	0.000
154	A	161	SER	0	0.004	-0.009	31.041	0.083	0.083	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.975	-0.978	33.389	-8.463	-8.463	0.000	0.000	0.000	0.000
156	A	163	THR	0	-0.069	-0.034	34.712	0.419	0.419	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.007	-0.004	35.902	-0.136	-0.136	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.013	-0.003	34.853	-0.096	-0.096	0.000	0.000	0.000	0.000
159	A	166	ILE	0	-0.031	-0.012	34.440	0.279	0.279	0.000	0.000	0.000	0.000
160	A	167	GLN	0	0.037	0.023	37.785	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.928	0.959	35.927	9.093	9.093	0.000	0.000	0.000	0.000
162	A	169	GLY	0	0.024	0.012	40.021	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	170	SER	0	0.017	-0.001	42.182	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	171	TYR	0	-0.020	-0.006	35.304	-0.168	-0.168	0.000	0.000	0.000	0.000
165	A	172	THR	0	0.005	0.004	35.573	0.183	0.183	0.000	0.000	0.000	0.000
166	A	173	PHE	0	-0.043	-0.030	32.556	-0.279	-0.279	0.000	0.000	0.000	0.000
167	A	174	VAL	0	0.032	0.013	29.392	0.291	0.291	0.000	0.000	0.000	0.000
168	A	175	PRO	0	-0.005	0.024	31.112	-0.191	-0.191	0.000	0.000	0.000	0.000
169	A	176	TRP	0	-0.026	-0.031	26.470	-0.339	-0.339	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.052	0.040	26.792	0.197	0.197	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.034	-0.028	21.021	-0.511	-0.511	0.000	0.000	0.000	0.000
172	A	179	SER	0	-0.037	0.004	20.227	-0.141	-0.141	0.000	0.000	0.000	0.000
173	A	180	PHE	0	0.008	-0.026	12.891	-0.702	-0.702	0.000	0.000	0.000	0.000
174	A	181	LYS	1	0.965	0.985	17.394	15.734	15.734	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.919	0.968	7.808	33.206	33.206	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.043	0.024	15.185	-0.355	-0.355	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.044	-0.044	16.017	0.836	0.836	0.000	0.000	0.000	0.000
178	A	185	ALA	0	-0.008	-0.008	17.067	0.875	0.875	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.010	0.009	16.680	0.555	0.555	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.880	-0.941	20.158	-12.622	-12.622	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.859	-0.931	23.281	-11.632	-11.632	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.880	0.930	25.617	10.495	10.495	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.885	-0.951	29.126	-9.317	-9.317	0.000	0.000	0.000	0.000
184	A	191	ASN	0	-0.004	0.012	29.430	0.316	0.316	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.782	0.893	27.903	10.574	10.574	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.037	0.033	21.077	-0.159	-0.159	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.043	-0.015	24.604	0.195	0.195	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.002	-0.002	21.577	-0.675	-0.675	0.000	0.000	0.000	0.000
189	A	196	LYS	1	0.822	0.894	22.011	13.105	13.105	0.000	0.000	0.000	0.000
190	A	197	GLU	-1	-0.790	-0.891	18.458	-17.492	-17.492	0.000	0.000	0.000	0.000
191	A	198	THR	0	0.005	0.001	20.976	-0.358	-0.358	0.000	0.000	0.000	0.000
192	A	199	GLY	0	-0.029	-0.020	18.711	-0.741	-0.741	0.000	0.000	0.000	0.000
193	A	200	TYR	0	0.008	0.010	16.486	0.777	0.777	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.026	0.006	15.904	-1.343	-1.343	0.000	0.000	0.000	0.000
195	A	202	PHE	0	0.025	0.017	13.879	0.683	0.683	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.009	-0.013	15.930	-0.267	-0.267	0.000	0.000	0.000	0.000
197	A	204	TYR	0	-0.025	-0.043	15.728	-0.111	-0.111	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.021	0.004	19.604	0.203	0.203	0.000	0.000	0.000	0.000
199	A	206	GLN	0	-0.081	-0.014	22.547	-0.218	-0.218	0.000	0.000	0.000	0.000
200	A	207	VAL	0	0.035	0.020	24.501	0.137	0.137	0.000	0.000	0.000	0.000
201	A	208	LEU	0	-0.018	0.006	28.211	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	209	TYR	0	0.024	-0.017	30.286	0.390	0.390	0.000	0.000	0.000	0.000
203	A	210	THR	0	0.014	-0.019	33.860	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.782	-0.869	37.155	-7.751	-7.751	0.000	0.000	0.000	0.000
205	A	212	LYS	1	0.964	0.970	39.524	7.033	7.033	0.000	0.000	0.000	0.000
206	A	213	THR	0	-0.047	-0.024	40.097	0.228	0.228	0.000	0.000	0.000	0.000
207	A	214	TYR	0	0.043	0.009	40.108	-0.201	-0.201	0.000	0.000	0.000	0.000
208	A	215	ALA	0	0.007	0.012	36.683	-0.120	-0.120	0.000	0.000	0.000	0.000
209	A	216	MET	0	-0.039	-0.003	35.040	0.247	0.247	0.000	0.000	0.000	0.000
210	A	217	GLY	0	0.046	0.015	31.813	-0.220	-0.220	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.042	0.001	25.507	0.690	0.690	0.000	0.000	0.000	0.000
212	A	219	LEU	0	-0.012	-0.005	29.486	-0.195	-0.195	0.000	0.000	0.000	0.000
213	A	220	ILE	0	0.018	0.019	22.687	0.035	0.035	0.000	0.000	0.000	0.000
214	A	221	GLN	0	0.003	-0.015	26.703	0.166	0.166	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.885	0.927	26.031	11.804	11.804	0.000	0.000	0.000	0.000
216	A	223	LYS	1	0.872	0.934	28.194	10.063	10.063	0.000	0.000	0.000	0.000
217	A	224	LYS	1	0.833	0.910	29.906	9.865	9.865	0.000	0.000	0.000	0.000
218	A	225	VAL	0	0.002	0.007	29.741	0.432	0.432	0.000	0.000	0.000	0.000
219	A	226	HIS	1	0.798	0.891	31.660	10.365	10.365	0.000	0.000	0.000	0.000
220	A	227	VAL	0	0.036	0.019	33.314	-0.251	-0.251	0.000	0.000	0.000	0.000
221	A	228	PHE	0	-0.040	-0.026	33.465	0.203	0.203	0.000	0.000	0.000	0.000
222	A	229	GLY	0	-0.004	-0.002	38.301	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	230	ASP	-1	-0.909	-0.954	40.757	-7.898	-7.898	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.813	-0.879	34.297	-9.691	-9.691	0.000	0.000	0.000	0.000
225	A	232	LEU	0	0.004	-0.003	35.821	0.083	0.083	0.000	0.000	0.000	0.000
226	A	233	SER	0	0.015	-0.006	34.898	-0.300	-0.300	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.059	-0.019	32.198	-0.315	-0.315	0.000	0.000	0.000	0.000
228	A	235	VAL	0	0.020	0.008	29.677	0.201	0.201	0.000	0.000	0.000	0.000
229	A	236	THR	0	0.018	0.002	29.369	-0.289	-0.289	0.000	0.000	0.000	0.000
230	A	237	LEU	0	-0.061	-0.016	23.518	0.050	0.050	0.000	0.000	0.000	0.000
231	A	238	PHE	0	0.031	0.014	21.447	-0.233	-0.233	0.000	0.000	0.000	0.000
232	A	239	ARG	1	0.758	0.840	25.996	9.952	9.952	0.000	0.000	0.000	0.000
233	A	240	CYS	0	-0.034	0.009	26.829	-0.278	-0.278	0.000	0.000	0.000	0.000
234	A	241	ILE	0	0.000	-0.013	28.593	0.318	0.318	0.000	0.000	0.000	0.000
235	A	242	GLN	0	-0.015	-0.005	29.842	-0.241	-0.241	0.000	0.000	0.000	0.000
236	A	243	ASN	0	0.018	-0.001	33.059	0.129	0.129	0.000	0.000	0.000	0.000
237	A	244	MET	0	-0.061	-0.017	35.329	-0.327	-0.327	0.000	0.000	0.000	0.000
238	A	245	PRO	0	0.000	0.005	37.809	0.174	0.174	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.903	-0.953	40.868	-6.880	-6.880	0.000	0.000	0.000	0.000
240	A	247	THR	0	-0.069	-0.043	43.192	0.108	0.108	0.000	0.000	0.000	0.000
241	A	248	LEU	0	-0.039	-0.031	40.407	-0.121	-0.121	0.000	0.000	0.000	0.000
242	A	249	PRO	0	-0.003	0.017	38.554	-0.174	-0.174	0.000	0.000	0.000	0.000
243	A	250	ASN	0	0.050	0.002	33.844	-0.199	-0.199	0.000	0.000	0.000	0.000
244	A	251	ASN	0	0.015	0.013	32.091	-0.350	-0.350	0.000	0.000	0.000	0.000
245	A	252	SER	0	0.003	0.004	27.108	-0.171	-0.171	0.000	0.000	0.000	0.000
246	A	254	TYR	0	0.038	0.019	17.396	-0.240	-0.240	0.000	0.000	0.000	0.000
247	A	255	SER	0	-0.016	-0.035	22.683	0.126	0.126	0.000	0.000	0.000	0.000
248	A	256	ALA	0	-0.005	-0.010	17.956	-0.331	-0.331	0.000	0.000	0.000	0.000
249	A	257	GLY	0	0.039	0.032	18.697	0.173	0.173	0.000	0.000	0.000	0.000
250	A	258	ILE	0	-0.029	-0.010	14.723	-0.751	-0.751	0.000	0.000	0.000	0.000
251	A	259	ALA	0	0.029	0.015	18.480	1.017	1.017	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.874	0.957	19.938	12.700	12.700	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.041	-0.017	21.082	0.772	0.772	0.000	0.000	0.000	0.000
254	A	262	GLU	-1	-0.897	-0.980	23.182	-12.443	-12.443	0.000	0.000	0.000	0.000
255	A	263	GLU	-1	-0.957	-0.980	25.022	-12.384	-12.384	0.000	0.000	0.000	0.000
256	A	264	GLY	0	0.021	0.001	25.820	0.570	0.570	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.770	-0.859	25.861	-11.511	-11.511	0.000	0.000	0.000	0.000
258	A	266	GLU	-1	-0.818	-0.899	26.479	-10.684	-10.684	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.002	0.003	21.875	0.250	0.250	0.000	0.000	0.000	0.000
260	A	268	GLN	0	-0.044	-0.041	26.257	0.151	0.151	0.000	0.000	0.000	0.000
261	A	269	LEU	0	0.006	0.020	25.391	-0.183	-0.183	0.000	0.000	0.000	0.000
262	A	270	ALA	0	-0.018	-0.005	28.437	0.277	0.277	0.000	0.000	0.000	0.000
263	A	271	ILE	0	0.058	0.028	32.023	-0.122	-0.122	0.000	0.000	0.000	0.000
264	A	272	PRO	0	-0.028	-0.006	33.841	0.254	0.254	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.838	0.912	37.082	7.972	7.972	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.893	-0.922	39.141	-7.400	-7.400	0.000	0.000	0.000	0.000
267	A	275	ASN	0	-0.051	-0.047	41.211	0.055	0.055	0.000	0.000	0.000	0.000
268	A	276	ALA	0	0.000	0.011	36.857	0.074	0.074	0.000	0.000	0.000	0.000
269	A	277	GLN	0	-0.072	-0.038	37.865	-0.085	-0.085	0.000	0.000	0.000	0.000
270	A	278	ILE	0	0.028	0.006	32.173	-0.156	-0.156	0.000	0.000	0.000	0.000
271	A	279	SER	0	-0.013	0.004	31.081	0.260	0.260	0.000	0.000	0.000	0.000
272	A	280	LEU	0	0.003	0.001	31.315	-0.270	-0.270	0.000	0.000	0.000	0.000
273	A	281	ASP	-1	-0.784	-0.883	28.310	-11.377	-11.377	0.000	0.000	0.000	0.000
274	A	282	GLY	0	0.049	0.013	25.771	-0.230	-0.230	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.812	-0.903	23.746	-13.132	-13.132	0.000	0.000	0.000	0.000
276	A	284	VAL	0	-0.118	-0.075	23.836	-0.413	-0.413	0.000	0.000	0.000	0.000
277	A	285	THR	0	-0.013	-0.012	25.845	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	286	PHE	0	0.003	0.002	20.016	-0.031	-0.031	0.000	0.000	0.000	0.000
279	A	287	PHE	0	-0.001	-0.009	22.386	0.035	0.035	0.000	0.000	0.000	0.000
280	A	288	GLY	0	0.033	0.014	18.702	-0.095	-0.095	0.000	0.000	0.000	0.000
281	A	289	ALA	0	-0.001	0.005	17.390	0.323	0.323	0.000	0.000	0.000	0.000
282	A	290	LEU	0	-0.020	-0.004	10.648	-0.461	-0.461	0.000	0.000	0.000	0.000
283	A	291	LYS	1	0.843	0.932	13.501	19.770	19.770	0.000	0.000	0.000	0.000
284	A	292	LEU	0	0.001	0.001	11.126	-2.608	-2.608	0.000	0.000	0.000	0.000
285	A	293	LEU	0	0.012	0.015	7.555	2.130	2.130	0.000	0.000	0.000	0.000
286	A	294	GLY	0	0.088	0.041	11.481	1.160	1.160	0.000	0.000	0.000	0.000
287	A	295	GLY	0	-0.032	0.005	15.210	0.201	0.201	0.000	0.000	0.000	0.000
288	A	296	GLY	0	-0.009	-0.007	17.276	-0.742	-0.742	0.000	0.000	0.000	0.000
289	A	297	GLY	0	0.063	0.043	16.148	-0.133	-0.133	0.000	0.000	0.000	0.000
290	A	298	SER	0	-0.021	-0.024	11.631	-1.645	-1.645	0.000	0.000	0.000	0.000
291	A	299	GLU	-1	-0.840	-0.887	12.616	-21.428	-21.428	0.000	0.000	0.000	0.000
292	A	300	THR	0	-0.020	-0.011	11.644	-0.191	-0.191	0.000	0.000	0.000	0.000
293	A	301	VAL	0	-0.022	-0.007	10.391	1.241	1.241	0.000	0.000	0.000	0.000
294	A	302	THR	0	-0.010	-0.015	11.409	-1.391	-1.391	0.000	0.000	0.000	0.000
295	A	303	GLN	0	0.027	-0.001	7.840	-1.008	-1.008	0.000	0.000	0.000	0.000
296	A	304	ASP	-1	-0.799	-0.891	11.584	-19.666	-19.666	0.000	0.000	0.000	0.000
297	A	305	CYS	0	-0.069	-0.045	13.464	-1.000	-1.000	0.000	0.000	0.000	0.000
298	A	306	LEU	0	-0.034	0.008	15.808	0.948	0.948	0.000	0.000	0.000	0.000
299	A	307	GLN	0	0.025	0.032	19.083	-0.998	-0.998	0.000	0.000	0.000	0.000
300	A	308	LEU	0	0.001	0.005	21.292	0.506	0.506	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.006	-0.007	24.601	-0.386	-0.386	0.000	0.000	0.000	0.000
302	A	310	ALA	0	0.002	-0.002	27.270	0.181	0.181	0.000	0.000	0.000	0.000
303	A	311	ASP	-1	-0.860	-0.902	30.577	-9.082	-9.082	0.000	0.000	0.000	0.000
304	A	312	SER	0	-0.043	-0.047	33.567	0.038	0.038	0.000	0.000	0.000	0.000
305	A	313	GLU	-1	-0.921	-0.934	36.596	-7.897	-7.897	0.000	0.000	0.000	0.000
306	A	314	THR	0	-0.072	-0.049	36.285	0.305	0.305	0.000	0.000	0.000	0.000
307	A	315	PRO	0	-0.017	-0.009	37.697	-0.092	-0.092	0.000	0.000	0.000	0.000
308	A	316	THR	0	0.022	-0.004	36.172	-0.155	-0.155	0.000	0.000	0.000	0.000
309	A	317	ILE	0	-0.003	0.006	33.550	0.250	0.250	0.000	0.000	0.000	0.000
310	A	318	GLN	0	0.017	0.009	36.205	-0.165	-0.165	0.000	0.000	0.000	0.000
311	A	319	LYS	1	0.928	0.954	34.143	9.251	9.251	0.000	0.000	0.000	0.000
312	A	320	GLY	0	0.014	0.012	37.553	-0.131	-0.131	0.000	0.000	0.000	0.000
313	A	321	SER	0	0.015	-0.004	37.385	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	322	TYR	0	-0.043	-0.014	31.301	-0.253	-0.253	0.000	0.000	0.000	0.000
315	A	323	THR	0	0.012	0.024	34.609	0.278	0.278	0.000	0.000	0.000	0.000
316	A	324	PHE	0	-0.026	-0.026	29.690	-0.329	-0.329	0.000	0.000	0.000	0.000
317	A	325	VAL	0	0.028	0.010	29.651	0.323	0.323	0.000	0.000	0.000	0.000
318	A	326	PRO	0	-0.015	0.023	30.953	-0.259	-0.259	0.000	0.000	0.000	0.000
319	A	327	TRP	0	-0.031	-0.034	26.680	-0.230	-0.230	0.000	0.000	0.000	0.000
320	A	328	LEU	0	0.079	0.050	29.740	0.132	0.132	0.000	0.000	0.000	0.000
321	A	329	LEU	0	-0.022	-0.018	24.066	-0.490	-0.490	0.000	0.000	0.000	0.000
322	A	330	SER	0	-0.033	0.003	24.115	0.036	0.036	0.000	0.000	0.000	0.000
323	A	331	PHE	0	-0.032	-0.043	17.899	0.131	0.131	0.000	0.000	0.000	0.000
324	A	332	LYS	1	0.932	0.963	20.958	14.418	14.418	0.000	0.000	0.000	0.000
325	A	333	ARG	1	0.756	0.848	14.128	21.503	21.503	0.000	0.000	0.000	0.000
326	A	334	GLY	0	0.047	0.024	17.331	-0.835	-0.835	0.000	0.000	0.000	0.000
327	A	335	SER	0	-0.077	-0.067	17.887	1.124	1.124	0.000	0.000	0.000	0.000
328	A	336	ALA	0	-0.005	-0.003	15.430	0.665	0.665	0.000	0.000	0.000	0.000
329	A	337	LEU	0	0.006	0.014	15.415	0.116	0.116	0.000	0.000	0.000	0.000
330	A	338	GLU	-1	-0.843	-0.930	19.212	-12.440	-12.440	0.000	0.000	0.000	0.000
331	A	339	GLU	-1	-0.891	-0.950	22.964	-11.385	-11.385	0.000	0.000	0.000	0.000
332	A	340	LYS	1	0.901	0.937	25.586	10.892	10.892	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-0.886	-0.932	28.270	-9.940	-9.940	0.000	0.000	0.000	0.000
334	A	342	ASN	0	-0.028	-0.012	29.396	0.286	0.286	0.000	0.000	0.000	0.000
335	A	343	LYS	1	0.812	0.881	25.814	10.815	10.815	0.000	0.000	0.000	0.000
336	A	344	ILE	0	0.007	0.010	19.759	-0.033	-0.033	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.024	-0.004	22.365	-0.087	-0.087	0.000	0.000	0.000	0.000
338	A	346	VAL	0	-0.017	-0.014	17.098	-0.533	-0.533	0.000	0.000	0.000	0.000
339	A	347	LYS	1	0.822	0.899	19.164	13.667	13.667	0.000	0.000	0.000	0.000
340	A	348	GLU	-1	-0.763	-0.861	15.237	-19.969	-19.969	0.000	0.000	0.000	0.000
341	A	349	THR	0	-0.011	-0.008	14.090	-0.636	-0.636	0.000	0.000	0.000	0.000
342	A	350	GLY	0	-0.046	-0.021	11.205	-1.226	-1.226	0.000	0.000	0.000	0.000
343	A	351	TYR	0	-0.020	-0.015	7.912	1.192	1.192	0.000	0.000	0.000	0.000
344	A	352	PHE	0	0.047	0.018	9.620	-1.963	-1.963	0.000	0.000	0.000	0.000
345	A	353	PHE	0	-0.008	0.006	10.069	0.190	0.190	0.000	0.000	0.000	0.000
346	A	354	ILE	0	-0.006	-0.010	11.783	0.850	0.850	0.000	0.000	0.000	0.000
347	A	355	TYR	0	-0.025	-0.040	15.636	-0.379	-0.379	0.000	0.000	0.000	0.000
348	A	356	GLY	0	0.031	0.010	18.295	0.398	0.398	0.000	0.000	0.000	0.000
349	A	357	GLN	0	-0.081	-0.019	22.135	-0.374	-0.374	0.000	0.000	0.000	0.000
350	A	358	VAL	0	0.031	0.014	24.943	0.163	0.163	0.000	0.000	0.000	0.000
351	A	359	LEU	0	-0.004	0.016	28.740	-0.065	-0.065	0.000	0.000	0.000	0.000
352	A	360	TYR	0	0.014	-0.024	29.343	0.383	0.383	0.000	0.000	0.000	0.000
353	A	361	THR	0	0.013	-0.012	34.380	0.111	0.111	0.000	0.000	0.000	0.000
354	A	362	ASP	-1	-0.793	-0.868	37.602	-7.723	-7.723	0.000	0.000	0.000	0.000
355	A	363	LYS	1	0.979	0.983	39.041	6.780	6.780	0.000	0.000	0.000	0.000
356	A	364	THR	0	-0.079	-0.064	39.123	0.197	0.197	0.000	0.000	0.000	0.000
357	A	365	TYR	0	0.021	-0.002	37.933	-0.227	-0.227	0.000	0.000	0.000	0.000
358	A	366	ALA	0	-0.006	0.009	34.776	-0.109	-0.109	0.000	0.000	0.000	0.000
359	A	367	MET	0	-0.024	0.011	34.015	0.183	0.183	0.000	0.000	0.000	0.000
360	A	368	GLY	0	0.045	0.006	30.005	-0.233	-0.233	0.000	0.000	0.000	0.000
361	A	369	HIS	0	-0.030	0.005	24.346	0.732	0.732	0.000	0.000	0.000	0.000
362	A	370	LEU	0	-0.044	-0.022	25.670	-0.381	-0.381	0.000	0.000	0.000	0.000
363	A	371	ILE	0	0.036	0.028	19.722	0.190	0.190	0.000	0.000	0.000	0.000
364	A	372	GLN	0	0.007	-0.007	22.715	-0.053	-0.053	0.000	0.000	0.000	0.000
365	A	373	ARG	1	0.974	0.996	18.977	14.916	14.916	0.000	0.000	0.000	0.000
366	A	374	LYS	0	0.002	0.018	22.523	0.420	0.420	0.000	0.000	0.000	0.000
367	A	375	LYS	1	0.812	0.874	20.899	14.143	14.143	0.000	0.000	0.000	0.000
368	A	376	VAL	0	0.026	0.003	26.242	0.372	0.372	0.000	0.000	0.000	0.000
369	A	377	HIS	0	-0.004	0.005	29.259	-0.372	-0.372	0.000	0.000	0.000	0.000
370	A	378	VAL	0	0.040	0.011	31.501	0.270	0.270	0.000	0.000	0.000	0.000
371	A	379	PHE	0	-0.052	-0.032	34.645	0.242	0.242	0.000	0.000	0.000	0.000
372	A	380	GLY	0	-0.028	-0.001	35.176	0.225	0.225	0.000	0.000	0.000	0.000
373	A	381	ASP	-1	-0.966	-0.974	36.376	-8.170	-8.170	0.000	0.000	0.000	0.000
374	A	382	GLU	-1	-0.927	-0.950	31.870	-9.805	-9.805	0.000	0.000	0.000	0.000
375	A	383	LEU	0	-0.007	-0.015	30.219	-0.249	-0.249	0.000	0.000	0.000	0.000
376	A	384	SER	0	-0.051	-0.020	27.146	-0.102	-0.102	0.000	0.000	0.000	0.000
377	A	385	LEU	0	0.006	-0.002	26.703	-0.237	-0.237	0.000	0.000	0.000	0.000
378	A	386	VAL	0	-0.027	-0.015	22.738	0.156	0.156	0.000	0.000	0.000	0.000
379	A	387	THR	0	-0.019	-0.013	23.544	-0.304	-0.304	0.000	0.000	0.000	0.000
380	A	388	LEU	0	-0.049	-0.012	17.646	-0.126	-0.126	0.000	0.000	0.000	0.000
381	A	389	PHE	0	0.025	0.001	15.381	-0.260	-0.260	0.000	0.000	0.000	0.000
382	A	390	ARG	1	0.924	0.977	21.222	11.374	11.374	0.000	0.000	0.000	0.000
383	A	391	CYS	0	-0.060	0.008	24.557	-0.343	-0.343	0.000	0.000	0.000	0.000
384	A	392	ILE	0	-0.037	-0.038	26.022	0.366	0.366	0.000	0.000	0.000	0.000
385	A	393	GLN	0	0.022	0.003	29.591	-0.189	-0.189	0.000	0.000	0.000	0.000
386	A	394	ASN	0	0.030	-0.012	32.071	0.055	0.055	0.000	0.000	0.000	0.000
387	A	395	MET	0	-0.058	0.003	35.557	-0.280	-0.280	0.000	0.000	0.000	0.000
388	A	396	PRO	0	0.011	0.024	38.027	0.156	0.156	0.000	0.000	0.000	0.000
389	A	397	GLU	-1	-0.929	-0.981	41.341	-6.934	-6.934	0.000	0.000	0.000	0.000
390	A	398	THR	0	-0.078	-0.046	44.264	0.088	0.088	0.000	0.000	0.000	0.000
391	A	399	LEU	0	0.004	-0.002	42.581	-0.097	-0.097	0.000	0.000	0.000	0.000
392	A	400	PRO	0	0.004	0.025	38.913	-0.150	-0.150	0.000	0.000	0.000	0.000
393	A	401	ASN	0	0.008	-0.030	36.550	-0.131	-0.131	0.000	0.000	0.000	0.000
394	A	402	ASN	0	0.030	0.015	33.372	-0.245	-0.245	0.000	0.000	0.000	0.000
395	A	403	SER	0	0.040	0.031	28.424	-0.061	-0.061	0.000	0.000	0.000	0.000
396	A	405	TYR	0	0.022	0.000	18.418	-0.401	-0.401	0.000	0.000	0.000	0.000
397	A	406	SER	0	-0.029	-0.040	20.944	-0.163	-0.163	0.000	0.000	0.000	0.000
398	A	407	ALA	0	0.011	0.000	16.097	0.054	0.054	0.000	0.000	0.000	0.000
399	A	408	GLY	0	0.011	0.010	14.052	0.200	0.200	0.000	0.000	0.000	0.000
400	A	409	ILE	0	-0.046	-0.014	8.010	-0.502	-0.502	0.000	0.000	0.000	0.000
401	A	410	ALA	0	0.007	0.002	11.897	1.463	1.463	0.000	0.000	0.000	0.000
402	A	411	LYS	1	0.887	0.954	12.060	20.641	20.641	0.000	0.000	0.000	0.000
403	A	412	LEU	0	-0.015	-0.008	13.682	1.482	1.482	0.000	0.000	0.000	0.000
404	A	413	GLU	-1	-0.901	-0.964	15.322	-17.345	-17.345	0.000	0.000	0.000	0.000
405	A	414	GLU	-1	-0.958	-0.974	18.005	-14.196	-14.196	0.000	0.000	0.000	0.000
406	A	415	GLY	0	0.007	0.002	20.101	0.519	0.519	0.000	0.000	0.000	0.000
407	A	416	ASP	-1	-0.805	-0.877	19.584	-14.993	-14.993	0.000	0.000	0.000	0.000
408	A	417	GLU	-1	-0.823	-0.906	21.795	-11.671	-11.671	0.000	0.000	0.000	0.000
409	A	418	LEU	0	-0.034	-0.023	17.676	-0.230	-0.230	0.000	0.000	0.000	0.000
410	A	419	GLN	0	0.015	-0.009	22.381	0.503	0.503	0.000	0.000	0.000	0.000
411	A	420	LEU	0	-0.012	0.007	24.064	-0.419	-0.419	0.000	0.000	0.000	0.000
412	A	421	ALA	0	0.002	0.005	26.052	0.417	0.417	0.000	0.000	0.000	0.000
413	A	422	ILE	0	0.054	0.021	29.206	-0.205	-0.205	0.000	0.000	0.000	0.000
414	A	423	PRO	0	-0.049	-0.010	30.831	0.273	0.273	0.000	0.000	0.000	0.000
415	A	424	ARG	1	0.910	0.943	33.817	8.122	8.122	0.000	0.000	0.000	0.000
416	A	425	GLU	-1	-0.885	-0.925	36.938	-7.688	-7.688	0.000	0.000	0.000	0.000
417	A	426	ASN	0	-0.056	-0.046	39.808	0.081	0.081	0.000	0.000	0.000	0.000
418	A	427	ALA	0	-0.004	0.009	35.995	0.114	0.114	0.000	0.000	0.000	0.000
419	A	428	GLN	0	-0.064	-0.039	37.805	0.031	0.031	0.000	0.000	0.000	0.000
420	A	429	ILE	0	-0.006	-0.009	32.972	-0.196	-0.196	0.000	0.000	0.000	0.000
421	A	430	SER	0	-0.036	-0.002	34.496	0.117	0.117	0.000	0.000	0.000	0.000
422	A	431	LEU	0	0.010	-0.007	33.225	-0.327	-0.327	0.000	0.000	0.000	0.000
423	A	432	ASP	-1	-0.756	-0.854	33.030	-9.116	-9.116	0.000	0.000	0.000	0.000
424	A	433	GLY	0	0.022	0.001	29.650	-0.307	-0.307	0.000	0.000	0.000	0.000
425	A	434	ASP	-1	-0.769	-0.862	27.752	-10.744	-10.744	0.000	0.000	0.000	0.000
426	A	435	VAL	0	-0.060	-0.037	27.712	-0.350	-0.350	0.000	0.000	0.000	0.000
427	A	436	THR	0	0.005	0.004	28.083	-0.242	-0.242	0.000	0.000	0.000	0.000
428	A	437	PHE	0	-0.022	-0.009	21.572	0.031	0.031	0.000	0.000	0.000	0.000
429	A	438	PHE	0	-0.005	-0.009	21.142	-0.292	-0.292	0.000	0.000	0.000	0.000
430	A	439	GLY	0	0.038	0.023	19.273	0.319	0.319	0.000	0.000	0.000	0.000
431	A	440	ALA	0	-0.027	-0.006	15.565	-0.466	-0.466	0.000	0.000	0.000	0.000
432	A	441	LEU	0	0.016	0.004	10.358	0.630	0.630	0.000	0.000	0.000	0.000
433	A	442	LYS	1	0.882	0.952	9.992	23.269	23.269	0.000	0.000	0.000	0.000
434	A	443	LEU	0	-0.047	-0.029	5.271	-1.870	-1.870	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:HIS)