FMO DATABASE

FMODB ID: LV2N9

Calculation Name: 5X33-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

Ligand 3-letter code: 7Y9

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5X33

Chain ID: A

ChEMBL ID:

UniProt ID: A0A097

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	440
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7187120.714018
FMO2-HF: Nuclear repulsion	7016061.418315
FMO2-HF: Total energy	-171059.295703
FMO2-MP2: Total energy	-171559.554631

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:15:SER)

Summations of interaction energy for fragment #1(A:15:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
241.061	245.336	0.661	-1.914	-3.024	-0.003

Interaction energy analysis for fragmet #1(A:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.897 / q_NPA : 0.935

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	17	THR	0	0.084	0.044	3.273	1.706	3.821	-0.007	-0.972	-1.136	-0.003
4	A	18	PHE	0	0.007	0.006	2.572	4.965	6.753	0.669	-0.842	-1.616	0.000
5	A	19	ILE	0	0.008	0.013	4.272	6.804	7.084	-0.001	-0.039	-0.240	0.000
417	A	264	ASN	0	-0.042	-0.029	3.604	-0.378	-0.286	0.000	-0.061	-0.032	0.000
6	A	20	PRO	0	0.021	0.001	6.524	3.786	3.786	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.051	0.041	7.709	2.826	2.826	0.000	0.000	0.000	0.000
8	A	22	LEU	0	0.008	-0.001	8.427	2.801	2.801	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.003	-0.014	10.165	2.361	2.361	0.000	0.000	0.000	0.000
10	A	24	MET	0	0.020	0.003	12.216	1.246	1.246	0.000	0.000	0.000	0.000
11	A	25	ILE	0	0.013	0.017	12.548	1.514	1.514	0.000	0.000	0.000	0.000
12	A	26	LEU	0	-0.010	0.004	13.904	1.418	1.418	0.000	0.000	0.000	0.000
13	A	27	LEU	0	0.015	0.000	16.273	1.108	1.108	0.000	0.000	0.000	0.000
14	A	28	SER	0	-0.041	-0.017	17.812	1.032	1.032	0.000	0.000	0.000	0.000
15	A	29	VAL	0	0.024	0.004	18.658	0.860	0.860	0.000	0.000	0.000	0.000
16	A	30	SER	0	-0.005	-0.036	20.717	0.667	0.667	0.000	0.000	0.000	0.000
17	A	31	MET	0	-0.066	-0.019	21.896	0.599	0.599	0.000	0.000	0.000	0.000
18	A	32	VAL	0	0.009	0.004	23.642	0.607	0.607	0.000	0.000	0.000	0.000
19	A	33	VAL	0	-0.018	-0.004	24.849	0.543	0.543	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.037	0.010	25.825	0.476	0.476	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.031	0.026	27.304	0.460	0.460	0.000	0.000	0.000	0.000
22	A	36	PRO	0	0.028	0.045	28.833	0.466	0.466	0.000	0.000	0.000	0.000
23	A	37	GLY	0	0.040	0.012	30.718	0.369	0.369	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.039	-0.044	29.589	0.596	0.596	0.000	0.000	0.000	0.000
25	A	39	THR	0	-0.019	-0.028	32.887	0.355	0.355	0.000	0.000	0.000	0.000
26	A	40	PHE	0	-0.007	-0.001	35.192	0.389	0.389	0.000	0.000	0.000	0.000
27	A	41	VAL	0	-0.003	-0.002	35.162	0.318	0.318	0.000	0.000	0.000	0.000
28	A	42	VAL	0	-0.008	-0.015	36.913	0.311	0.311	0.000	0.000	0.000	0.000
29	A	43	TRP	0	0.037	0.026	38.818	0.277	0.277	0.000	0.000	0.000	0.000
30	A	44	SER	0	-0.022	-0.007	40.764	0.333	0.333	0.000	0.000	0.000	0.000
31	A	45	ILE	0	-0.028	-0.015	40.046	0.265	0.265	0.000	0.000	0.000	0.000
32	A	46	LEU	0	0.003	0.008	41.838	0.226	0.226	0.000	0.000	0.000	0.000
33	A	47	LYS	1	1.001	1.013	44.945	6.883	6.883	0.000	0.000	0.000	0.000
34	A	48	ARG	1	0.966	0.990	45.950	6.831	6.831	0.000	0.000	0.000	0.000
35	A	49	MET	0	-0.026	-0.012	45.110	0.109	0.109	0.000	0.000	0.000	0.000
36	A	50	ARG	1	1.047	1.037	49.386	5.479	5.479	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.942	0.963	51.716	5.752	5.752	0.000	0.000	0.000	0.000
38	A	52	ARG	1	0.870	0.920	46.140	6.566	6.566	0.000	0.000	0.000	0.000
39	A	53	SER	0	0.052	0.021	46.425	0.073	0.073	0.000	0.000	0.000	0.000
40	A	54	VAL	0	0.047	0.021	45.191	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	55	THR	0	0.015	-0.008	41.642	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.047	0.021	41.510	-0.165	-0.165	0.000	0.000	0.000	0.000
43	A	57	LEU	0	-0.026	-0.005	41.956	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	58	MET	0	0.002	0.011	39.187	-0.158	-0.158	0.000	0.000	0.000	0.000
45	A	59	VAL	0	0.039	0.019	37.012	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	60	LEU	0	-0.022	-0.001	37.088	-0.155	-0.155	0.000	0.000	0.000	0.000
47	A	61	ASN	0	-0.017	-0.028	37.674	0.001	0.001	0.000	0.000	0.000	0.000
48	A	62	LEU	0	0.020	0.022	31.547	-0.105	-0.105	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.052	0.019	32.998	-0.245	-0.245	0.000	0.000	0.000	0.000
50	A	64	LEU	0	-0.052	-0.019	33.575	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	65	ALA	0	-0.015	-0.010	32.233	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	66	ASP	-1	-0.799	-0.895	29.071	-10.574	-10.574	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.022	0.014	28.612	-0.413	-0.413	0.000	0.000	0.000	0.000
54	A	68	ALA	0	0.025	0.009	29.824	-0.223	-0.223	0.000	0.000	0.000	0.000
55	A	69	VAL	0	0.025	0.013	24.313	-0.182	-0.182	0.000	0.000	0.000	0.000
56	A	70	LEU	0	-0.010	0.014	24.497	-0.446	-0.446	0.000	0.000	0.000	0.000
57	A	71	LEU	0	0.003	-0.002	26.170	-0.190	-0.190	0.000	0.000	0.000	0.000
58	A	72	THR	0	-0.057	-0.036	24.864	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	73	ALA	0	0.018	0.013	21.750	-0.432	-0.432	0.000	0.000	0.000	0.000
60	A	74	PRO	0	0.048	0.011	21.429	-0.732	-0.732	0.000	0.000	0.000	0.000
61	A	75	PHE	0	0.002	0.006	22.574	-0.374	-0.374	0.000	0.000	0.000	0.000
62	A	76	PHE	0	-0.019	-0.014	18.966	-0.445	-0.445	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.006	0.005	16.836	-1.013	-1.013	0.000	0.000	0.000	0.000
64	A	78	HIS	0	0.044	0.063	17.985	-0.673	-0.673	0.000	0.000	0.000	0.000
65	A	79	PHE	0	-0.020	-0.006	18.293	-0.582	-0.582	0.000	0.000	0.000	0.000
66	A	80	LEU	0	-0.102	-0.051	12.137	-0.815	-0.815	0.000	0.000	0.000	0.000
67	A	81	THR	0	-0.043	-0.038	13.960	-1.394	-1.394	0.000	0.000	0.000	0.000
68	A	82	TRP	0	0.031	0.013	15.941	-0.168	-0.168	0.000	0.000	0.000	0.000
69	A	83	GLY	0	-0.019	0.012	15.829	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	84	THR	0	0.055	0.029	16.660	-0.228	-0.228	0.000	0.000	0.000	0.000
71	A	85	TRP	0	-0.109	-0.054	20.102	0.016	0.016	0.000	0.000	0.000	0.000
72	A	86	SER	0	0.052	-0.002	22.468	0.383	0.383	0.000	0.000	0.000	0.000
73	A	87	PHE	0	-0.014	-0.005	23.641	0.538	0.538	0.000	0.000	0.000	0.000
74	A	88	GLY	0	0.047	0.026	27.789	0.399	0.399	0.000	0.000	0.000	0.000
75	A	89	LEU	0	0.012	-0.005	28.230	-0.291	-0.291	0.000	0.000	0.000	0.000
76	A	90	ALA	0	0.017	0.002	29.495	-0.157	-0.157	0.000	0.000	0.000	0.000
77	A	91	GLY	0	0.092	0.052	28.616	0.015	0.015	0.000	0.000	0.000	0.000
78	A	92	CYS	0	-0.069	-0.025	20.227	0.628	0.628	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.910	0.944	26.218	9.296	9.296	0.000	0.000	0.000	0.000
80	A	94	LEU	0	0.001	0.015	28.842	0.122	0.122	0.000	0.000	0.000	0.000
81	A	95	CYS	0	-0.001	-0.009	24.985	0.014	0.014	0.000	0.000	0.000	0.000
82	A	96	HIS	0	0.052	0.014	20.569	0.040	0.040	0.000	0.000	0.000	0.000
83	A	97	TYR	0	-0.025	-0.011	25.413	0.081	0.081	0.000	0.000	0.000	0.000
84	A	98	ILE	0	0.037	0.015	28.122	0.201	0.201	0.000	0.000	0.000	0.000
85	A	99	CYS	0	-0.018	0.002	24.113	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	100	GLY	0	0.014	0.005	26.212	0.033	0.033	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.007	-0.006	27.554	0.194	0.194	0.000	0.000	0.000	0.000
88	A	102	SER	0	-0.015	-0.015	27.997	0.336	0.336	0.000	0.000	0.000	0.000
89	A	103	MET	0	-0.033	0.016	25.413	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	104	TYR	0	0.037	0.002	27.906	0.260	0.260	0.000	0.000	0.000	0.000
91	A	105	ALA	0	-0.006	-0.003	31.143	0.291	0.291	0.000	0.000	0.000	0.000
92	A	106	SER	0	-0.014	-0.035	29.658	0.338	0.338	0.000	0.000	0.000	0.000
93	A	107	VAL	0	0.000	0.015	29.252	0.211	0.211	0.000	0.000	0.000	0.000
94	A	108	LEU	0	0.030	0.038	31.278	0.282	0.282	0.000	0.000	0.000	0.000
95	A	109	LEU	0	-0.023	-0.012	34.873	0.325	0.325	0.000	0.000	0.000	0.000
96	A	110	ILE	0	-0.003	-0.004	30.633	0.263	0.263	0.000	0.000	0.000	0.000
97	A	111	THR	0	-0.019	-0.033	34.000	0.151	0.151	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.000	0.001	35.998	0.216	0.216	0.000	0.000	0.000	0.000
99	A	113	MET	0	-0.045	-0.026	35.745	0.283	0.283	0.000	0.000	0.000	0.000
100	A	114	SER	0	0.003	0.000	36.364	0.111	0.111	0.000	0.000	0.000	0.000
101	A	115	LEU	0	-0.009	0.024	38.508	0.151	0.151	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.844	-0.921	41.266	-6.687	-6.687	0.000	0.000	0.000	0.000
103	A	117	ARG	1	0.874	0.937	39.868	7.654	7.654	0.000	0.000	0.000	0.000
104	A	118	SER	0	0.004	0.009	42.665	0.124	0.124	0.000	0.000	0.000	0.000
105	A	119	LEU	0	0.103	0.044	44.448	0.152	0.152	0.000	0.000	0.000	0.000
106	A	120	ALA	0	-0.033	-0.015	46.464	0.156	0.156	0.000	0.000	0.000	0.000
107	A	121	VAL	0	-0.121	-0.063	46.310	0.066	0.066	0.000	0.000	0.000	0.000
108	A	122	ALA	0	0.039	0.031	48.531	0.139	0.139	0.000	0.000	0.000	0.000
109	A	123	SER	0	0.036	0.009	50.229	0.131	0.131	0.000	0.000	0.000	0.000
110	A	124	PRO	0	-0.039	-0.025	52.044	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	125	PHE	0	0.040	0.018	53.339	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	126	LEU	0	0.023	0.027	52.877	0.053	0.053	0.000	0.000	0.000	0.000
113	A	127	SER	0	-0.003	-0.004	50.436	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	128	GLN	0	-0.033	-0.029	51.992	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	129	LYS	1	0.946	0.989	54.833	5.257	5.257	0.000	0.000	0.000	0.000
116	A	130	VAL	0	0.033	0.034	49.921	0.012	0.012	0.000	0.000	0.000	0.000
117	A	131	ARG	1	0.832	0.933	44.779	6.636	6.636	0.000	0.000	0.000	0.000
118	A	132	THR	0	0.018	0.006	50.337	0.036	0.036	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.880	0.915	48.775	6.233	6.233	0.000	0.000	0.000	0.000
120	A	134	THR	0	0.016	0.003	49.633	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	135	ALA	0	0.079	0.039	50.375	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.012	0.001	46.017	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	137	ARG	1	0.932	0.953	45.478	6.466	6.466	0.000	0.000	0.000	0.000
124	A	138	TRP	0	0.073	0.027	46.099	-0.129	-0.129	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.002	0.025	41.978	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	140	LEU	0	-0.034	-0.027	41.218	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	141	VAL	0	0.017	0.016	41.350	-0.180	-0.180	0.000	0.000	0.000	0.000
128	A	142	GLY	0	0.029	0.027	42.524	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	143	ILE	0	-0.021	-0.017	37.062	-0.109	-0.109	0.000	0.000	0.000	0.000
130	A	144	TRP	0	-0.013	-0.015	34.764	-0.237	-0.237	0.000	0.000	0.000	0.000
131	A	145	GLY	0	0.021	0.018	38.121	-0.154	-0.154	0.000	0.000	0.000	0.000
132	A	146	ALA	0	0.015	-0.005	38.516	-0.103	-0.103	0.000	0.000	0.000	0.000
133	A	147	SER	0	-0.014	-0.011	33.517	-0.239	-0.239	0.000	0.000	0.000	0.000
134	A	148	PHE	0	0.004	-0.009	34.161	-0.216	-0.216	0.000	0.000	0.000	0.000
135	A	149	LEU	0	0.041	0.028	35.529	-0.136	-0.136	0.000	0.000	0.000	0.000
136	A	150	LEU	0	-0.010	0.016	32.847	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	151	ALA	0	0.019	0.018	30.570	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	152	THR	0	-0.025	-0.029	30.916	-0.263	-0.263	0.000	0.000	0.000	0.000
139	A	153	PRO	0	0.008	0.003	29.741	-0.102	-0.102	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.021	-0.006	25.758	-0.257	-0.257	0.000	0.000	0.000	0.000
141	A	155	LEU	0	0.034	0.021	27.946	-0.301	-0.301	0.000	0.000	0.000	0.000
142	A	156	ALA	0	-0.038	-0.011	30.616	0.193	0.193	0.000	0.000	0.000	0.000
143	A	157	PHE	0	0.011	-0.008	26.826	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.834	0.956	21.625	12.440	12.440	0.000	0.000	0.000	0.000
145	A	159	LYS	1	0.929	0.966	25.426	11.144	11.144	0.000	0.000	0.000	0.000
146	A	160	VAL	0	0.009	0.007	23.895	-0.442	-0.442	0.000	0.000	0.000	0.000
147	A	161	VAL	0	-0.014	-0.013	22.281	0.572	0.572	0.000	0.000	0.000	0.000
148	A	162	LYS	1	0.902	0.934	23.349	10.832	10.832	0.000	0.000	0.000	0.000
149	A	163	LEU	0	-0.012	0.005	17.383	0.131	0.131	0.000	0.000	0.000	0.000
150	A	164	THR	0	-0.017	-0.022	20.898	-0.354	-0.354	0.000	0.000	0.000	0.000
151	A	165	ASN	0	-0.001	0.010	23.063	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.855	-0.918	22.122	-12.187	-12.187	0.000	0.000	0.000	0.000
153	A	167	THR	0	-0.081	-0.056	18.176	-1.104	-1.104	0.000	0.000	0.000	0.000
154	A	168	ASP	-1	-0.798	-0.890	21.554	-12.472	-12.472	0.000	0.000	0.000	0.000
155	A	169	LEU	0	0.003	0.011	16.209	-0.608	-0.608	0.000	0.000	0.000	0.000
156	A	171	LEU	0	-0.015	-0.014	16.916	-0.927	-0.927	0.000	0.000	0.000	0.000
157	A	172	ALA	0	-0.011	-0.018	20.885	0.631	0.631	0.000	0.000	0.000	0.000
158	A	173	VAL	0	-0.020	-0.007	22.307	-0.372	-0.372	0.000	0.000	0.000	0.000
159	A	174	TYR	0	-0.034	-0.047	22.198	0.274	0.274	0.000	0.000	0.000	0.000
160	A	175	PRO	0	0.004	0.014	26.429	-0.228	-0.228	0.000	0.000	0.000	0.000
161	A	176	SER	0	0.050	0.018	27.929	0.097	0.097	0.000	0.000	0.000	0.000
162	A	177	ASP	-1	-0.831	-0.924	23.389	-12.650	-12.650	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.950	0.975	25.913	9.487	9.487	0.000	0.000	0.000	0.000
164	A	179	HIS	0	0.036	0.012	28.691	-0.131	-0.131	0.000	0.000	0.000	0.000
165	A	180	LYS	1	0.880	0.953	18.459	14.876	14.876	0.000	0.000	0.000	0.000
166	A	181	ALA	0	0.006	0.002	24.566	-0.155	-0.155	0.000	0.000	0.000	0.000
167	A	182	PHE	0	0.017	0.006	25.568	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	183	HIS	0	0.031	0.048	25.336	-0.142	-0.142	0.000	0.000	0.000	0.000
169	A	184	LEU	0	-0.007	-0.005	20.433	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	185	LEU	0	0.037	0.010	24.145	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	186	PHE	0	-0.028	0.009	26.447	0.215	0.215	0.000	0.000	0.000	0.000
172	A	187	GLU	-1	-0.902	-0.959	23.069	-12.170	-12.170	0.000	0.000	0.000	0.000
173	A	188	ALA	0	0.052	0.029	23.846	0.026	0.026	0.000	0.000	0.000	0.000
174	A	189	PHE	0	-0.043	-0.037	25.558	0.186	0.186	0.000	0.000	0.000	0.000
175	A	190	THR	0	-0.028	-0.017	29.211	0.318	0.318	0.000	0.000	0.000	0.000
176	A	191	GLY	0	0.000	0.012	27.609	0.188	0.188	0.000	0.000	0.000	0.000
177	A	192	PHE	0	0.000	-0.005	24.926	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	193	VAL	0	0.002	-0.007	27.149	0.274	0.274	0.000	0.000	0.000	0.000
179	A	194	VAL	0	0.026	0.013	29.384	0.264	0.264	0.000	0.000	0.000	0.000
180	A	195	PRO	0	0.010	0.002	30.805	0.262	0.262	0.000	0.000	0.000	0.000
181	A	196	PHE	0	0.002	0.003	28.331	0.198	0.198	0.000	0.000	0.000	0.000
182	A	197	LEU	0	0.030	0.002	31.105	0.184	0.184	0.000	0.000	0.000	0.000
183	A	198	ILE	0	-0.003	0.011	33.893	0.285	0.285	0.000	0.000	0.000	0.000
184	A	199	VAL	0	-0.033	-0.020	32.330	0.227	0.227	0.000	0.000	0.000	0.000
185	A	200	VAL	0	-0.010	0.005	32.119	0.158	0.158	0.000	0.000	0.000	0.000
186	A	201	ALA	0	0.006	0.007	35.142	0.206	0.206	0.000	0.000	0.000	0.000
187	A	202	SER	0	-0.053	-0.047	38.629	0.127	0.127	0.000	0.000	0.000	0.000
188	A	203	TYR	0	0.053	0.003	36.503	0.307	0.307	0.000	0.000	0.000	0.000
189	A	204	ALA	0	0.030	0.029	37.878	0.086	0.086	0.000	0.000	0.000	0.000
190	A	205	ASP	-1	-0.774	-0.852	39.651	-6.454	-6.454	0.000	0.000	0.000	0.000
191	A	206	ILE	0	-0.010	-0.004	41.148	0.165	0.165	0.000	0.000	0.000	0.000
192	A	207	SER	0	-0.034	-0.023	39.979	0.146	0.146	0.000	0.000	0.000	0.000
193	A	208	ARG	1	0.858	0.920	42.556	6.790	6.790	0.000	0.000	0.000	0.000
194	A	209	ARG	1	0.775	0.869	44.642	6.440	6.440	0.000	0.000	0.000	0.000
195	A	210	LEU	0	-0.044	-0.044	44.435	0.157	0.157	0.000	0.000	0.000	0.000
196	A	211	ARG	1	0.942	0.965	43.160	6.975	6.975	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.003	0.028	48.184	0.067	0.067	0.000	0.000	0.000	0.000
198	A	213	ARG	1	0.756	0.844	50.822	6.053	6.053	0.000	0.000	0.000	0.000
199	A	900	GLY	0	0.053	0.051	51.570	0.071	0.071	0.000	0.000	0.000	0.000
200	A	901	SER	0	-0.028	-0.027	48.156	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	902	GLY	0	0.005	0.001	49.843	0.103	0.103	0.000	0.000	0.000	0.000
202	A	903	SER	0	0.048	0.014	51.767	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	1002	ASN	0	-0.010	-0.004	54.465	0.103	0.103	0.000	0.000	0.000	0.000
204	A	1003	ILE	0	0.074	0.033	55.742	0.095	0.095	0.000	0.000	0.000	0.000
205	A	1004	PHE	0	0.007	0.011	57.880	0.083	0.083	0.000	0.000	0.000	0.000
206	A	1005	GLU	-1	-0.854	-0.927	59.639	-5.006	-5.006	0.000	0.000	0.000	0.000
207	A	1006	MET	0	-0.036	-0.002	60.772	0.036	0.036	0.000	0.000	0.000	0.000
208	A	1007	LEU	0	0.052	0.017	61.438	0.077	0.077	0.000	0.000	0.000	0.000
209	A	1008	ARG	1	0.836	0.921	62.881	5.003	5.003	0.000	0.000	0.000	0.000
210	A	1009	ILE	0	-0.041	-0.017	65.576	0.077	0.077	0.000	0.000	0.000	0.000
211	A	1010	ASP	-1	-0.774	-0.844	66.516	-4.654	-4.654	0.000	0.000	0.000	0.000
212	A	1011	GLU	-1	-0.814	-0.897	66.445	-4.545	-4.545	0.000	0.000	0.000	0.000
213	A	1012	GLY	0	0.030	0.050	69.172	0.064	0.064	0.000	0.000	0.000	0.000
214	A	1013	LEU	0	-0.027	-0.033	65.398	-0.073	-0.073	0.000	0.000	0.000	0.000
215	A	1014	ARG	1	0.962	0.991	68.796	4.261	4.261	0.000	0.000	0.000	0.000
216	A	1015	LEU	0	0.006	-0.004	66.342	-0.050	-0.050	0.000	0.000	0.000	0.000
217	A	1016	LYS	1	0.974	0.984	69.386	4.273	4.273	0.000	0.000	0.000	0.000
218	A	1017	ILE	0	-0.013	0.008	71.372	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	1018	TYR	0	-0.052	-0.011	70.300	0.060	0.060	0.000	0.000	0.000	0.000
220	A	1019	LYS	1	0.910	0.952	74.949	3.980	3.980	0.000	0.000	0.000	0.000
221	A	1020	ASP	-1	-0.862	-0.911	73.100	-4.293	-4.293	0.000	0.000	0.000	0.000
222	A	1021	THR	0	0.001	-0.004	74.957	0.060	0.060	0.000	0.000	0.000	0.000
223	A	1022	GLU	-1	-0.905	-0.962	75.327	-4.165	-4.165	0.000	0.000	0.000	0.000
224	A	1023	GLY	0	0.038	0.020	77.743	0.044	0.044	0.000	0.000	0.000	0.000
225	A	1024	TYR	0	-0.020	-0.017	75.166	0.004	0.004	0.000	0.000	0.000	0.000
226	A	1025	TYR	0	-0.035	-0.025	73.473	0.035	0.035	0.000	0.000	0.000	0.000
227	A	1026	THR	0	0.006	0.013	70.148	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	1027	ILE	0	-0.006	-0.016	66.865	0.035	0.035	0.000	0.000	0.000	0.000
229	A	1028	GLY	0	-0.014	-0.009	66.098	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	1029	ILE	0	-0.024	-0.016	63.069	0.056	0.056	0.000	0.000	0.000	0.000
231	A	1030	GLY	0	0.079	0.038	65.359	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	1031	HIS	1	0.819	0.905	63.272	4.914	4.914	0.000	0.000	0.000	0.000
233	A	1032	LEU	0	0.025	0.012	66.229	0.050	0.050	0.000	0.000	0.000	0.000
234	A	1033	LEU	0	-0.083	-0.041	67.053	-0.072	-0.072	0.000	0.000	0.000	0.000
235	A	1034	THR	0	0.012	-0.007	68.705	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	1035	LYS	1	0.925	0.977	71.075	4.332	4.332	0.000	0.000	0.000	0.000
237	A	1036	SER	0	0.031	0.016	73.613	0.040	0.040	0.000	0.000	0.000	0.000
238	A	1037	PRO	0	0.083	0.028	76.067	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	1038	SER	0	-0.001	-0.001	77.810	0.039	0.039	0.000	0.000	0.000	0.000
240	A	1039	LEU	0	0.069	0.040	76.035	-0.072	-0.072	0.000	0.000	0.000	0.000
241	A	1040	ASN	0	0.051	0.024	75.404	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	1041	ALA	0	0.032	0.024	73.871	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	1042	ALA	0	0.038	0.013	71.966	-0.079	-0.079	0.000	0.000	0.000	0.000
244	A	1043	LYS	1	0.832	0.901	70.712	4.342	4.342	0.000	0.000	0.000	0.000
245	A	1044	SER	0	-0.004	0.005	70.225	-0.064	-0.064	0.000	0.000	0.000	0.000
246	A	1045	GLU	-1	-0.854	-0.928	66.558	-4.793	-4.793	0.000	0.000	0.000	0.000
247	A	1046	LEU	0	0.011	0.013	66.122	-0.093	-0.093	0.000	0.000	0.000	0.000
248	A	1047	ASP	-1	-0.732	-0.855	65.085	-4.677	-4.677	0.000	0.000	0.000	0.000
249	A	1048	LYS	1	0.808	0.901	63.847	4.549	4.549	0.000	0.000	0.000	0.000
250	A	1049	ALA	0	-0.024	-0.010	61.254	-0.108	-0.108	0.000	0.000	0.000	0.000
251	A	1050	ILE	0	-0.043	-0.025	60.355	-0.098	-0.098	0.000	0.000	0.000	0.000
252	A	1051	GLY	0	-0.054	-0.033	60.502	-0.094	-0.094	0.000	0.000	0.000	0.000
253	A	1052	ARG	1	0.789	0.873	61.576	4.850	4.850	0.000	0.000	0.000	0.000
254	A	1053	ASN	0	0.032	0.017	64.099	0.056	0.056	0.000	0.000	0.000	0.000
255	A	1054	THR	0	-0.041	-0.047	66.159	0.033	0.033	0.000	0.000	0.000	0.000
256	A	1055	ASN	0	-0.023	-0.019	68.656	0.021	0.021	0.000	0.000	0.000	0.000
257	A	1056	GLY	0	0.052	0.025	71.033	0.057	0.057	0.000	0.000	0.000	0.000
258	A	1057	VAL	0	-0.055	-0.024	69.216	0.035	0.035	0.000	0.000	0.000	0.000
259	A	1058	ILE	0	0.022	0.025	64.559	-0.061	-0.061	0.000	0.000	0.000	0.000
260	A	1059	THR	0	0.000	-0.018	62.304	0.055	0.055	0.000	0.000	0.000	0.000
261	A	1060	LYS	1	1.007	0.999	61.128	5.087	5.087	0.000	0.000	0.000	0.000
262	A	1061	ASP	-1	-0.874	-0.948	58.128	-5.386	-5.386	0.000	0.000	0.000	0.000
263	A	1062	GLU	-1	-0.816	-0.877	59.026	-5.085	-5.085	0.000	0.000	0.000	0.000
264	A	1063	ALA	0	0.064	0.026	60.903	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	1064	GLU	0	-0.036	-0.014	56.745	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	1065	LYS	1	0.883	0.930	54.760	5.519	5.519	0.000	0.000	0.000	0.000
267	A	1066	LEU	0	0.003	0.005	57.214	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	1067	PHE	0	0.085	0.050	58.627	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	1068	ASN	0	-0.019	-0.024	54.445	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	1069	GLN	0	-0.023	-0.018	54.924	-0.157	-0.157	0.000	0.000	0.000	0.000
271	A	1070	ASP	-1	-0.807	-0.871	57.071	-5.023	-5.023	0.000	0.000	0.000	0.000
272	A	1071	VAL	0	0.021	0.018	55.406	0.007	0.007	0.000	0.000	0.000	0.000
273	A	1072	ASP	-1	-0.784	-0.865	52.063	-6.039	-6.039	0.000	0.000	0.000	0.000
274	A	1073	ALA	0	-0.048	-0.029	54.734	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	1074	ALA	0	0.064	0.037	57.461	0.006	0.006	0.000	0.000	0.000	0.000
276	A	1075	VAL	0	-0.020	-0.016	52.812	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	1076	ARG	1	0.951	0.971	52.650	5.633	5.633	0.000	0.000	0.000	0.000
278	A	1077	GLY	0	0.006	0.028	55.055	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	1078	ILE	0	0.028	0.008	56.289	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	1079	LEU	0	-0.056	-0.044	50.641	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	1080	ARG	1	0.884	0.940	54.077	5.299	5.299	0.000	0.000	0.000	0.000
282	A	1081	ASN	0	-0.024	-0.009	56.443	0.083	0.083	0.000	0.000	0.000	0.000
283	A	1082	ALA	0	0.035	0.010	58.310	-0.056	-0.056	0.000	0.000	0.000	0.000
284	A	1083	LYS	1	0.895	0.962	59.692	4.778	4.778	0.000	0.000	0.000	0.000
285	A	1084	LEU	0	0.013	0.002	59.711	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	1085	LYS	1	0.868	0.932	50.118	5.944	5.944	0.000	0.000	0.000	0.000
287	A	1086	PRO	0	0.031	0.022	53.855	-0.080	-0.080	0.000	0.000	0.000	0.000
288	A	1087	VAL	0	0.027	0.019	54.321	-0.075	-0.075	0.000	0.000	0.000	0.000
289	A	1088	TYR	0	0.011	0.009	52.097	-0.076	-0.076	0.000	0.000	0.000	0.000
290	A	1089	ASP	-1	-0.855	-0.914	50.391	-6.118	-6.118	0.000	0.000	0.000	0.000
291	A	1090	SER	0	-0.071	-0.046	50.597	-0.092	-0.092	0.000	0.000	0.000	0.000
292	A	1091	LEU	0	-0.001	0.011	52.501	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	1092	ASP	-1	-0.760	-0.858	51.276	-5.818	-5.818	0.000	0.000	0.000	0.000
294	A	1093	ALA	0	-0.046	-0.051	49.972	0.075	0.075	0.000	0.000	0.000	0.000
295	A	1094	VAL	0	-0.021	0.016	52.035	0.026	0.026	0.000	0.000	0.000	0.000
296	A	1095	ARG	1	0.894	0.914	55.576	5.513	5.513	0.000	0.000	0.000	0.000
297	A	1096	ARG	1	0.825	0.911	49.539	6.144	6.144	0.000	0.000	0.000	0.000
298	A	1097	ALA	0	0.013	0.008	55.920	0.048	0.048	0.000	0.000	0.000	0.000
299	A	1098	ALA	0	0.029	0.023	57.828	0.079	0.079	0.000	0.000	0.000	0.000
300	A	1099	LEU	0	0.000	0.004	58.516	0.087	0.087	0.000	0.000	0.000	0.000
301	A	1100	ILE	0	0.004	-0.007	55.312	0.060	0.060	0.000	0.000	0.000	0.000
302	A	1101	ASN	0	-0.035	-0.025	59.955	0.090	0.090	0.000	0.000	0.000	0.000
303	A	1102	MET	0	-0.010	0.000	63.211	0.085	0.085	0.000	0.000	0.000	0.000
304	A	1103	VAL	0	-0.028	-0.018	60.936	0.058	0.058	0.000	0.000	0.000	0.000
305	A	1104	PHE	0	-0.042	-0.032	60.187	0.012	0.012	0.000	0.000	0.000	0.000
306	A	1105	GLN	0	0.022	0.044	64.936	0.006	0.006	0.000	0.000	0.000	0.000
307	A	1106	MET	0	-0.021	-0.011	67.754	0.095	0.095	0.000	0.000	0.000	0.000
308	A	1107	GLY	0	0.067	0.051	66.096	0.031	0.031	0.000	0.000	0.000	0.000
309	A	1108	GLU	-1	-0.889	-0.966	61.406	-5.071	-5.071	0.000	0.000	0.000	0.000
310	A	1109	THR	0	-0.011	-0.015	64.513	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	1110	GLY	0	0.060	0.053	67.496	0.043	0.043	0.000	0.000	0.000	0.000
312	A	1111	VAL	0	0.008	0.005	64.129	0.014	0.014	0.000	0.000	0.000	0.000
313	A	1112	ALA	0	-0.035	-0.022	64.842	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	1113	GLY	0	0.041	0.020	66.028	0.004	0.004	0.000	0.000	0.000	0.000
315	A	1114	PHE	0	-0.029	-0.013	67.150	0.043	0.043	0.000	0.000	0.000	0.000
316	A	1115	THR	0	0.018	-0.009	66.014	-0.053	-0.053	0.000	0.000	0.000	0.000
317	A	1116	ASN	0	0.035	0.015	65.474	-0.104	-0.104	0.000	0.000	0.000	0.000
318	A	1117	SER	0	0.093	0.040	65.960	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	1118	LEU	0	-0.017	0.005	61.352	-0.072	-0.072	0.000	0.000	0.000	0.000
320	A	1119	ARG	1	0.933	0.958	61.200	4.666	4.666	0.000	0.000	0.000	0.000
321	A	1120	MET	0	-0.032	-0.006	61.217	-0.064	-0.064	0.000	0.000	0.000	0.000
322	A	1121	LEU	0	0.002	0.007	59.889	-0.068	-0.068	0.000	0.000	0.000	0.000
323	A	1122	GLN	0	0.002	0.001	56.183	-0.078	-0.078	0.000	0.000	0.000	0.000
324	A	1123	GLN	0	-0.066	-0.036	56.531	-0.055	-0.055	0.000	0.000	0.000	0.000
325	A	1124	LYS	1	0.921	0.969	52.568	5.811	5.811	0.000	0.000	0.000	0.000
326	A	1125	ARG	1	0.916	0.970	58.259	4.866	4.866	0.000	0.000	0.000	0.000
327	A	1126	TRP	0	0.040	-0.003	56.177	0.077	0.077	0.000	0.000	0.000	0.000
328	A	1127	ASP	-1	-0.834	-0.903	62.902	-4.759	-4.759	0.000	0.000	0.000	0.000
329	A	1128	GLU	-1	-0.807	-0.895	65.952	-4.660	-4.660	0.000	0.000	0.000	0.000
330	A	1129	ALA	0	0.011	-0.005	64.372	0.060	0.060	0.000	0.000	0.000	0.000
331	A	1130	ALA	0	-0.045	-0.025	66.444	0.057	0.057	0.000	0.000	0.000	0.000
332	A	1131	VAL	0	0.029	0.006	68.148	0.061	0.061	0.000	0.000	0.000	0.000
333	A	1132	ASN	0	-0.050	-0.020	69.562	0.118	0.118	0.000	0.000	0.000	0.000
334	A	1133	LEU	0	-0.016	-0.019	66.204	0.049	0.049	0.000	0.000	0.000	0.000
335	A	1134	ALA	0	-0.012	0.007	70.835	0.039	0.039	0.000	0.000	0.000	0.000
336	A	1135	LYS	1	0.977	1.002	73.678	4.219	4.219	0.000	0.000	0.000	0.000
337	A	1136	SER	0	-0.043	-0.017	73.066	0.041	0.041	0.000	0.000	0.000	0.000
338	A	1137	ARG	1	1.019	0.987	75.215	3.982	3.982	0.000	0.000	0.000	0.000
339	A	1138	TRP	0	-0.005	-0.024	67.932	0.015	0.015	0.000	0.000	0.000	0.000
340	A	1139	TYR	0	0.022	0.001	72.750	-0.045	-0.045	0.000	0.000	0.000	0.000
341	A	1140	ASN	0	0.022	-0.003	74.781	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	1141	GLN	0	0.005	-0.001	77.308	0.035	0.035	0.000	0.000	0.000	0.000
343	A	1142	THR	0	-0.034	-0.014	73.614	0.001	0.001	0.000	0.000	0.000	0.000
344	A	1143	PRO	0	0.087	0.054	74.224	-0.080	-0.080	0.000	0.000	0.000	0.000
345	A	1144	ASN	0	0.003	-0.007	73.916	-0.059	-0.059	0.000	0.000	0.000	0.000
346	A	1145	ARG	1	0.775	0.880	67.123	4.555	4.555	0.000	0.000	0.000	0.000
347	A	1146	ALA	0	0.035	0.035	69.403	-0.081	-0.081	0.000	0.000	0.000	0.000
348	A	1147	LYS	1	0.987	0.997	69.633	4.379	4.379	0.000	0.000	0.000	0.000
349	A	1148	ARG	1	0.862	0.949	67.239	4.509	4.509	0.000	0.000	0.000	0.000
350	A	1149	VAL	0	0.023	0.016	64.595	-0.082	-0.082	0.000	0.000	0.000	0.000
351	A	1150	ILE	0	0.024	0.020	64.783	-0.093	-0.093	0.000	0.000	0.000	0.000
352	A	1151	THR	0	-0.022	-0.039	65.652	-0.026	-0.026	0.000	0.000	0.000	0.000
353	A	1152	THR	0	-0.030	-0.007	61.153	-0.067	-0.067	0.000	0.000	0.000	0.000
354	A	1153	PHE	0	-0.006	-0.008	60.376	-0.101	-0.101	0.000	0.000	0.000	0.000
355	A	1154	ARG	1	0.883	0.930	61.235	4.661	4.661	0.000	0.000	0.000	0.000
356	A	1155	THR	0	-0.013	-0.011	61.485	-0.026	-0.026	0.000	0.000	0.000	0.000
357	A	1156	GLY	0	-0.008	0.005	57.527	-0.080	-0.080	0.000	0.000	0.000	0.000
358	A	1157	THR	0	-0.040	-0.048	56.649	-0.110	-0.110	0.000	0.000	0.000	0.000
359	A	1158	TRP	0	-0.006	-0.048	54.819	0.065	0.065	0.000	0.000	0.000	0.000
360	A	1159	ASP	-1	-0.791	-0.864	60.097	-5.130	-5.130	0.000	0.000	0.000	0.000
361	A	1160	ALA	0	-0.036	-0.018	62.898	0.067	0.067	0.000	0.000	0.000	0.000
362	A	1161	TYR	0	-0.102	-0.090	62.939	0.051	0.051	0.000	0.000	0.000	0.000
363	A	1200	GLY	0	0.014	0.017	64.008	0.037	0.037	0.000	0.000	0.000	0.000
364	A	1201	SER	0	0.001	-0.005	61.465	-0.057	-0.057	0.000	0.000	0.000	0.000
365	A	1202	GLY	0	0.033	0.018	59.165	0.040	0.040	0.000	0.000	0.000	0.000
366	A	1203	SER	0	-0.021	-0.010	59.258	-0.072	-0.072	0.000	0.000	0.000	0.000
367	A	214	ARG	1	0.934	0.974	56.936	5.248	5.248	0.000	0.000	0.000	0.000
368	A	215	PHE	0	0.023	0.025	52.606	-0.091	-0.091	0.000	0.000	0.000	0.000
369	A	216	HIS	0	0.006	0.000	52.896	0.020	0.020	0.000	0.000	0.000	0.000
370	A	217	ARG	1	0.922	0.955	43.468	6.814	6.814	0.000	0.000	0.000	0.000
371	A	218	ARG	1	0.928	0.969	48.463	6.193	6.193	0.000	0.000	0.000	0.000
372	A	219	ARG	1	0.920	0.971	42.687	7.076	7.076	0.000	0.000	0.000	0.000
373	A	220	ARG	1	1.012	0.995	45.376	6.493	6.493	0.000	0.000	0.000	0.000
374	A	221	THR	0	0.096	0.033	41.780	-0.119	-0.119	0.000	0.000	0.000	0.000
375	A	222	GLY	0	-0.001	0.004	40.888	-0.149	-0.149	0.000	0.000	0.000	0.000
376	A	223	ARG	1	0.924	0.948	37.868	7.819	7.819	0.000	0.000	0.000	0.000
377	A	224	LEU	0	0.057	0.044	36.428	-0.110	-0.110	0.000	0.000	0.000	0.000
378	A	225	VAL	0	0.018	-0.008	35.676	-0.188	-0.188	0.000	0.000	0.000	0.000
379	A	226	VAL	0	-0.041	-0.021	34.641	-0.145	-0.145	0.000	0.000	0.000	0.000
380	A	227	ILE	0	0.042	0.021	31.882	-0.156	-0.156	0.000	0.000	0.000	0.000
381	A	228	ILE	0	0.043	0.025	30.557	-0.282	-0.282	0.000	0.000	0.000	0.000
382	A	229	ILE	0	-0.018	-0.004	30.044	-0.239	-0.239	0.000	0.000	0.000	0.000
383	A	230	LEU	0	-0.023	-0.002	28.430	-0.259	-0.259	0.000	0.000	0.000	0.000
384	A	231	ALA	0	0.015	0.013	26.030	-0.398	-0.398	0.000	0.000	0.000	0.000
385	A	232	PHE	0	0.032	0.020	24.933	-0.472	-0.472	0.000	0.000	0.000	0.000
386	A	233	ALA	0	0.002	-0.015	24.546	-0.436	-0.436	0.000	0.000	0.000	0.000
387	A	234	ALA	0	-0.011	-0.009	22.497	-0.375	-0.375	0.000	0.000	0.000	0.000
388	A	235	PHE	0	-0.012	-0.010	19.924	-0.628	-0.628	0.000	0.000	0.000	0.000
389	A	236	TRP	0	0.036	0.012	19.672	-0.690	-0.690	0.000	0.000	0.000	0.000
390	A	237	LEU	0	-0.010	0.003	20.971	-0.189	-0.189	0.000	0.000	0.000	0.000
391	A	238	PRO	0	-0.004	-0.014	15.733	-0.168	-0.168	0.000	0.000	0.000	0.000
392	A	239	TYR	0	-0.047	-0.016	16.440	-1.005	-1.005	0.000	0.000	0.000	0.000
393	A	240	HIS	0	0.044	0.002	17.962	-0.120	-0.120	0.000	0.000	0.000	0.000
394	A	241	VAL	0	0.000	0.003	17.420	0.320	0.320	0.000	0.000	0.000	0.000
395	A	242	VAL	0	-0.021	-0.009	13.967	-0.142	-0.142	0.000	0.000	0.000	0.000
396	A	243	ASP	-1	-0.794	-0.900	16.997	-14.173	-14.173	0.000	0.000	0.000	0.000
397	A	244	LEU	0	0.012	0.006	20.037	0.390	0.390	0.000	0.000	0.000	0.000
398	A	245	VAL	0	-0.014	0.002	16.467	0.326	0.326	0.000	0.000	0.000	0.000
399	A	246	GLU	-1	-0.840	-0.929	16.253	-16.549	-16.549	0.000	0.000	0.000	0.000
400	A	247	GLY	0	0.015	-0.007	18.980	0.210	0.210	0.000	0.000	0.000	0.000
401	A	248	SER	0	0.001	-0.014	22.375	0.339	0.339	0.000	0.000	0.000	0.000
402	A	249	ARG	1	0.954	0.967	15.583	15.780	15.780	0.000	0.000	0.000	0.000
403	A	250	VAL	0	-0.033	-0.012	20.451	-0.638	-0.638	0.000	0.000	0.000	0.000
404	A	251	LEU	0	-0.051	-0.012	22.463	0.405	0.405	0.000	0.000	0.000	0.000
405	A	252	ALA	0	0.031	0.020	24.612	0.393	0.393	0.000	0.000	0.000	0.000
406	A	253	GLY	0	-0.009	-0.004	21.546	-0.329	-0.329	0.000	0.000	0.000	0.000
407	A	254	THR	0	0.026	0.029	18.806	0.129	0.129	0.000	0.000	0.000	0.000
408	A	255	LEU	0	-0.024	-0.040	17.192	-0.240	-0.240	0.000	0.000	0.000	0.000
409	A	256	ASP	-1	-0.727	-0.826	16.146	-18.391	-18.391	0.000	0.000	0.000	0.000
410	A	257	GLN	0	0.019	-0.005	11.778	0.172	0.172	0.000	0.000	0.000	0.000
411	A	258	SER	0	-0.061	-0.050	11.263	-1.824	-1.824	0.000	0.000	0.000	0.000
412	A	259	LYS	1	0.794	0.898	12.084	14.775	14.775	0.000	0.000	0.000	0.000
413	A	260	GLN	0	0.046	0.037	8.749	0.771	0.771	0.000	0.000	0.000	0.000
414	A	261	GLN	0	0.070	0.028	5.768	-4.229	-4.229	0.000	0.000	0.000	0.000
415	A	262	LEU	0	-0.003	0.003	8.402	-0.269	-0.269	0.000	0.000	0.000	0.000
416	A	263	ARG	1	0.963	0.987	11.243	20.102	20.102	0.000	0.000	0.000	0.000
418	A	265	ALA	0	0.061	0.019	7.912	-0.211	-0.211	0.000	0.000	0.000	0.000
419	A	266	ARG	1	0.841	0.924	8.904	17.206	17.206	0.000	0.000	0.000	0.000
420	A	267	LYS	1	0.913	0.975	8.162	32.359	32.359	0.000	0.000	0.000	0.000
421	A	268	VAL	0	0.052	0.036	8.631	1.030	1.030	0.000	0.000	0.000	0.000
422	A	269	CYS	0	-0.050	-0.029	11.104	1.469	1.469	0.000	0.000	0.000	0.000
423	A	270	ILE	0	-0.016	-0.012	14.030	1.049	1.049	0.000	0.000	0.000	0.000
424	A	271	ALA	0	0.003	-0.002	13.455	0.916	0.916	0.000	0.000	0.000	0.000
425	A	272	LEU	0	0.011	0.005	15.042	0.688	0.688	0.000	0.000	0.000	0.000
426	A	273	ALA	0	0.042	0.035	16.626	0.859	0.859	0.000	0.000	0.000	0.000
427	A	274	PHE	0	0.018	0.008	18.641	0.840	0.840	0.000	0.000	0.000	0.000
428	A	275	LEU	0	0.001	0.031	18.265	0.508	0.508	0.000	0.000	0.000	0.000
429	A	276	SER	0	-0.108	-0.049	21.674	0.751	0.751	0.000	0.000	0.000	0.000
430	A	277	SER	0	0.004	-0.024	24.349	0.351	0.351	0.000	0.000	0.000	0.000
431	A	278	SER	0	0.052	0.011	24.237	0.393	0.393	0.000	0.000	0.000	0.000
432	A	279	VAL	0	-0.012	0.009	25.616	0.157	0.157	0.000	0.000	0.000	0.000
433	A	280	ASN	0	-0.019	-0.016	27.257	0.196	0.196	0.000	0.000	0.000	0.000
434	A	281	PRO	0	-0.008	-0.003	29.562	0.304	0.304	0.000	0.000	0.000	0.000
435	A	282	LEU	0	0.048	0.029	26.757	0.250	0.250	0.000	0.000	0.000	0.000
436	A	283	LEU	0	-0.021	-0.011	29.227	0.216	0.216	0.000	0.000	0.000	0.000
437	A	284	TYR	0	-0.110	-0.062	32.574	0.304	0.304	0.000	0.000	0.000	0.000
438	A	285	ALA	0	-0.023	-0.002	33.387	0.254	0.254	0.000	0.000	0.000	0.000
439	A	286	CYS	0	-0.056	-0.033	33.815	-0.176	-0.176	0.000	0.000	0.000	0.000
440	A	287	ALA	-1	-0.944	-0.944	34.978	-7.987	-7.987	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:SER)