FMO DATABASE

FMODB ID: 7NK5K

Calculation Name: 4HPP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | magnesium ion

Ligand 3-letter code: CA | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4HPP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HT65

Base Structure: X-ray

Registration Date: 2025-10-04

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	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7414424.534359
FMO2-HF: Nuclear repulsion	7251730.688068
FMO2-HF: Total energy	-162693.846291
FMO2-MP2: Total energy	-163165.470255

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:1:MET)

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

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.
-38.108	-34.548	0.339	-2.05	-1.848	-0.019

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / 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	3	ARG	1	0.941	0.978	2.645	16.054	19.614	0.339	-2.050	-1.848	-0.019
4	A	4	LEU	0	0.052	0.012	5.265	4.861	4.861	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.004	0.001	7.204	2.989	2.989	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.027	0.022	10.913	-0.200	-0.200	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.001	-0.010	14.101	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.777	0.858	16.239	14.887	14.887	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	-0.010	19.281	0.087	0.087	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.003	0.005	22.388	0.072	0.072	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.010	-0.013	25.713	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.010	-0.001	29.077	0.151	0.151	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.010	-0.008	32.329	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.011	-0.003	35.169	0.221	0.221	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.049	0.022	38.800	-0.218	-0.218	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.741	-0.853	41.283	-7.358	-7.358	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.004	-0.022	43.691	0.064	0.064	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.012	0.017	44.969	0.167	0.167	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.004	0.019	44.514	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.005	0.003	38.929	-0.157	-0.157	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.037	-0.032	35.864	0.051	0.051	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.814	0.875	35.872	7.760	7.760	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.038	0.006	33.659	0.095	0.095	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.902	0.959	30.227	9.160	9.160	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.008	0.003	25.912	0.052	0.052	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.013	0.026	24.293	0.053	0.053	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.027	0.003	19.022	-0.214	-0.214	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.018	0.011	19.587	0.373	0.373	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.040	-0.027	18.279	0.346	0.346	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.018	-0.002	20.415	0.168	0.168	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.037	0.014	23.455	0.530	0.530	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.916	-0.964	25.120	-11.825	-11.825	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.907	-0.953	25.193	-11.554	-11.554	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.055	-0.030	27.081	0.336	0.336	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.039	-0.025	29.446	0.353	0.353	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.004	0.002	31.833	0.302	0.302	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.014	0.013	32.352	0.195	0.195	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.045	0.031	33.632	0.210	0.210	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.083	-0.027	31.758	-0.267	-0.267	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.036	0.021	33.353	0.264	0.264	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.022	-0.019	35.153	-0.333	-0.333	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.070	0.041	38.235	0.135	0.135	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.042	0.022	41.014	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.044	0.006	44.574	0.062	0.062	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.014	0.007	38.869	0.114	0.114	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.042	-0.023	43.175	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.029	-0.015	45.947	0.173	0.173	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.029	0.006	41.575	0.071	0.071	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.002	-0.013	45.955	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.018	-0.015	45.157	-0.154	-0.154	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.008	-0.014	44.716	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.865	-0.906	40.467	-7.867	-7.867	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.034	-0.005	44.018	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.017	-0.009	44.187	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.808	-0.873	48.288	-5.822	-5.822	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.957	-0.985	51.643	-5.702	-5.702	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.100	-0.077	53.667	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.022	-0.024	49.740	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.028	-0.027	51.955	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.001	-0.015	47.676	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.047	0.039	48.069	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.042	-0.027	48.232	0.122	0.122	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.055	-0.026	47.350	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.009	0.010	44.778	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.965	-0.981	38.915	-7.795	-7.795	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.009	0.009	41.178	0.033	0.033	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.834	0.903	33.440	8.484	8.484	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.032	-0.009	35.350	0.219	0.219	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.029	0.002	35.769	-0.305	-0.305	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.018	0.005	32.712	0.199	0.199	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.780	-0.888	35.614	-8.097	-8.097	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.005	-0.003	33.922	-0.164	-0.164	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.049	-0.028	34.441	-0.265	-0.265	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.068	-0.033	36.286	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.820	0.888	25.303	11.589	11.589	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.008	0.022	30.492	0.057	0.057	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.839	0.894	24.361	11.989	11.989	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.000	0.016	27.055	0.275	0.275	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.776	-0.857	22.748	-14.108	-14.108	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.028	-0.021	21.784	-0.535	-0.535	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.061	0.036	24.387	0.634	0.634	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.045	-0.026	25.525	-0.304	-0.304	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.863	-0.922	21.977	-14.422	-14.422	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.042	-0.031	20.115	-0.271	-0.271	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.068	-0.033	17.738	-1.032	-1.032	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.028	0.000	18.648	-0.374	-0.374	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.057	-0.038	20.036	-0.410	-0.410	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.018	0.025	20.945	0.511	0.511	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	0.004	22.938	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.757	-0.866	25.105	-12.142	-12.142	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.015	-0.010	27.089	-0.156	-0.156	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.012	0.003	29.774	0.095	0.095	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.017	0.003	33.233	0.078	0.078	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.000	-0.006	36.824	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.060	-0.030	37.966	0.286	0.286	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.002	-0.024	40.026	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.023	-0.007	41.000	0.168	0.168	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.785	-0.911	42.798	-6.725	-6.725	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.055	-0.042	40.242	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.877	-0.906	42.015	-6.817	-6.817	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.015	-0.003	43.049	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.055	-0.038	43.943	0.076	0.076	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.052	-0.040	46.248	-0.105	-0.105	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.038	0.030	45.142	0.081	0.081	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.002	-0.015	47.539	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.014	-0.001	48.504	0.072	0.072	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.013	0.044	43.732	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.039	0.006	44.925	0.087	0.087	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.836	0.904	40.069	8.038	8.038	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.028	-0.005	45.322	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.008	0.027	47.104	0.105	0.105	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.003	0.006	46.997	0.094	0.094	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.876	0.924	44.368	7.118	7.118	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.000	0.004	48.909	0.072	0.072	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.743	-0.835	52.152	-5.559	-5.559	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.022	-0.023	49.941	0.075	0.075	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.804	-0.860	51.991	-6.043	-6.043	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.886	0.930	53.652	5.816	5.816	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.077	-0.048	55.579	0.119	0.119	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.796	0.870	52.323	6.023	6.023	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.878	-0.930	56.073	-5.597	-5.597	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.128	-0.063	58.644	0.111	0.111	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.010	0.000	59.430	0.074	0.074	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.074	-0.037	58.381	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.036	0.012	52.599	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.017	0.003	52.044	0.077	0.077	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.038	-0.019	50.228	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.012	-0.001	49.335	0.132	0.132	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.020	0.005	47.406	-0.161	-0.161	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.004	-0.008	45.715	0.156	0.156	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.812	-0.875	45.944	-6.466	-6.466	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.006	-0.008	43.696	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.832	-0.896	44.901	-6.513	-6.513	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.033	-0.025	39.676	-0.118	-0.118	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.029	0.013	43.943	0.064	0.064	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.022	-0.004	36.925	-0.168	-0.168	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.028	-0.029	39.505	0.141	0.141	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.002	37.475	-0.235	-0.235	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.019	0.001	37.351	-0.158	-0.158	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.001	0.006	36.262	0.182	0.182	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.019	-0.012	39.098	0.104	0.104	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.943	-0.973	41.931	-6.706	-6.706	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.953	0.974	45.192	6.384	6.384	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.026	-0.004	46.658	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.026	0.012	47.431	0.145	0.145	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.000	-0.003	49.397	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.071	0.055	50.945	-0.118	-0.118	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.036	-0.014	50.606	0.117	0.117	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.055	-0.023	50.066	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.050	0.008	45.712	-0.155	-0.155	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.002	-0.013	45.889	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.043	0.039	45.104	-0.179	-0.179	0.000	0.000	0.000	0.000
153	A	153	GLN	0	0.045	0.038	41.884	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.893	0.931	39.377	7.662	7.662	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.012	0.014	40.469	-0.211	-0.211	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.030	0.027	38.877	-0.147	-0.147	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.018	-0.019	36.503	-0.291	-0.291	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.031	-0.029	30.532	-0.136	-0.136	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.057	0.030	33.778	-0.131	-0.131	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.004	0.003	34.867	-0.084	-0.084	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.005	0.004	34.986	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.028	0.004	26.189	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.018	0.027	32.089	-0.203	-0.203	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.021	0.007	34.546	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.017	-0.006	30.017	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.030	0.009	30.451	-0.133	-0.133	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.019	0.008	31.506	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.020	-0.001	34.107	0.149	0.149	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.055	-0.032	27.390	-0.353	-0.353	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.001	0.005	31.479	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.026	0.023	32.985	0.206	0.206	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.070	-0.063	35.904	0.328	0.328	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.793	-0.861	38.174	-7.417	-7.417	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.009	0.007	37.295	0.250	0.250	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.958	-0.985	40.546	-6.979	-6.979	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.015	-0.001	43.541	0.055	0.055	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.007	-0.009	40.133	-0.139	-0.139	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.021	0.005	43.457	0.050	0.050	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.041	-0.009	45.668	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.784	-0.899	46.954	-6.140	-6.140	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.036	-0.040	49.753	0.057	0.057	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.024	0.007	50.622	0.075	0.075	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.018	-0.026	49.126	-0.179	-0.179	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.875	0.928	43.156	7.309	7.309	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.043	0.034	44.392	-0.097	-0.097	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.074	-0.060	42.809	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.823	-0.915	44.972	-6.655	-6.655	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.074	-0.036	40.017	-0.115	-0.115	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.009	0.011	43.348	0.036	0.036	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.028	-0.024	41.265	-0.274	-0.274	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.883	0.937	43.492	7.463	7.463	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.034	-0.016	44.918	-0.099	-0.099	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.018	44.127	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.002	-0.013	46.200	0.232	0.232	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.003	46.857	-0.124	-0.124	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.018	-0.005	43.820	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.044	0.033	42.474	-0.108	-0.108	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.010	0.002	42.666	-0.149	-0.149	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.046	0.014	44.381	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.801	-0.886	39.426	-7.965	-7.965	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.775	0.872	39.560	7.599	7.599	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.003	0.000	40.329	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.007	0.004	37.516	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.039	0.031	36.146	-0.213	-0.213	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.028	0.013	36.236	-0.226	-0.226	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.843	0.935	37.996	7.267	7.267	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.822	-0.910	33.881	-9.019	-9.019	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.027	-0.010	32.144	-0.316	-0.316	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.013	-0.028	33.163	-0.197	-0.197	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.816	0.888	34.591	8.200	8.200	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.746	-0.816	26.719	-11.899	-11.899	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.021	-0.023	29.731	-0.328	-0.328	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.015	-0.002	31.062	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.852	0.893	24.674	11.838	11.838	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.046	-0.043	25.279	-0.264	-0.264	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.049	-0.020	27.451	-0.123	-0.123	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.021	-0.001	29.815	0.173	0.173	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.086	-0.024	31.117	0.341	0.341	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.985	0.984	33.911	8.122	8.122	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.020	-0.021	36.640	0.124	0.124	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.049	0.011	39.003	0.035	0.035	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.019	-0.023	39.158	0.089	0.089	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.003	0.012	44.269	0.158	0.158	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.022	-0.005	46.837	0.046	0.046	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.013	0.002	50.439	0.093	0.093	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.002	0.017	47.006	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.021	-0.015	47.847	-0.107	-0.107	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.031	0.008	50.413	0.077	0.077	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.036	-0.009	54.136	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.064	-0.014	51.310	0.033	0.033	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.019	-0.009	52.158	0.100	0.100	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.010	-0.012	51.519	-0.114	-0.114	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.003	0.018	46.641	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.022	-0.038	49.612	0.065	0.065	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.037	-0.013	47.129	-0.166	-0.166	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.031	-0.010	49.839	0.247	0.247	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.004	0.006	49.966	-0.120	-0.120	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.792	0.880	51.090	6.301	6.301	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.035	0.004	52.231	-0.124	-0.124	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.015	-0.016	54.242	0.127	0.127	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.035	0.026	55.345	-0.096	-0.096	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.028	-0.021	53.814	0.033	0.033	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.017	0.004	57.810	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.024	0.016	55.884	-0.115	-0.115	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.900	-0.941	56.187	-5.521	-5.521	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.012	0.008	55.581	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.029	0.001	56.200	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.002	-0.007	58.902	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.062	0.022	60.103	0.090	0.090	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.002	59.242	0.076	0.076	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.034	0.003	62.510	0.033	0.033	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.843	-0.935	64.320	-4.636	-4.636	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.054	-0.030	66.865	0.039	0.039	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.024	-0.002	69.203	0.060	0.060	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.796	0.892	70.753	4.610	4.610	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.020	-0.001	70.861	-0.056	-0.056	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.060	-0.053	67.214	-0.045	-0.045	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.854	-0.908	66.042	-4.930	-4.930	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.048	-0.007	64.790	-0.095	-0.095	0.000	0.000	0.000	0.000
260	A	260	SER	0	0.012	-0.008	65.545	0.087	0.087	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.833	-0.906	67.854	-4.478	-4.478	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.002	62.736	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.039	-0.003	64.105	-0.060	-0.060	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.862	-0.905	65.075	-4.593	-4.593	0.000	0.000	0.000	0.000
265	A	265	HIS	0	-0.011	-0.012	67.537	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.018	0.001	57.596	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.021	-0.003	63.672	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.004	0.004	64.662	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.015	0.005	65.030	0.023	0.023	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.004	-0.010	60.201	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.074	-0.036	62.693	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.021	0.014	65.358	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	HIS	1	0.845	0.906	62.708	5.067	5.067	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.013	0.016	60.054	-0.067	-0.067	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.014	-0.010	61.430	-0.086	-0.086	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.008	0.018	61.787	-0.043	-0.043	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.015	-0.008	57.661	-0.099	-0.099	0.000	0.000	0.000	0.000
278	A	278	CYS	0	-0.016	0.006	56.907	-0.110	-0.110	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.024	0.020	56.402	-0.094	-0.094	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.019	-0.005	53.610	-0.109	-0.109	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.061	-0.046	52.296	-0.120	-0.120	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.003	0.001	52.569	-0.101	-0.101	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.005	0.020	50.227	0.109	0.109	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.032	0.012	48.863	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.017	0.002	52.322	0.116	0.116	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.032	0.010	50.900	0.102	0.102	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.015	-0.026	52.345	0.021	0.021	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.060	-0.039	54.009	0.124	0.124	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.004	0.010	53.733	0.109	0.109	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.860	0.942	52.764	6.092	6.092	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.056	-0.029	56.253	0.060	0.060	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.873	0.952	58.991	5.387	5.387	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.018	0.016	58.667	0.011	0.011	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.033	0.005	60.372	0.078	0.078	0.000	0.000	0.000	0.000
295	A	295	HIS	0	0.025	0.000	63.854	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	296	TRP	0	-0.020	-0.016	66.816	0.028	0.028	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.036	-0.019	64.411	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.023	0.029	66.284	0.033	0.033	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.041	0.024	63.262	-0.060	-0.060	0.000	0.000	0.000	0.000
300	A	300	TYR	0	0.009	-0.012	65.186	0.061	0.061	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.014	0.023	64.930	-0.071	-0.071	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.074	-0.037	65.559	0.088	0.088	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.089	0.038	64.548	-0.086	-0.086	0.000	0.000	0.000	0.000
304	A	304	GLY	0	-0.037	-0.023	64.755	0.085	0.085	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.006	0.007	64.141	-0.075	-0.075	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.945	0.966	64.860	4.641	4.641	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.014	0.007	64.311	-0.056	-0.056	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.976	0.974	55.679	5.639	5.639	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.910	-0.941	61.101	-4.934	-4.934	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.040	-0.009	63.427	0.014	0.014	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.016	0.012	60.880	-0.099	-0.099	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.024	0.008	59.677	-0.109	-0.109	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.810	0.876	56.616	5.703	5.703	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.016	0.009	60.016	-0.085	-0.085	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.077	-0.020	57.363	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.020	0.007	59.642	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.014	-0.008	59.952	-0.090	-0.090	0.000	0.000	0.000	0.000
318	A	318	VAL	0	0.014	0.004	56.892	0.082	0.082	0.000	0.000	0.000	0.000
319	A	319	SER	0	0.013	0.001	59.885	-0.042	-0.042	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.018	-0.017	59.032	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.040	0.017	59.576	0.072	0.072	0.000	0.000	0.000	0.000
322	A	322	GLY	0	-0.041	-0.018	58.280	-0.110	-0.110	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.950	0.987	57.547	5.445	5.445	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.013	0.012	55.729	-0.076	-0.076	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.061	0.028	58.258	-0.060	-0.060	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.045	0.021	60.668	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.835	0.888	54.409	5.830	5.830	0.000	0.000	0.000	0.000
328	A	328	GLN	0	0.015	0.012	55.257	-0.097	-0.097	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.043	-0.021	56.285	-0.063	-0.063	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.025	-0.013	55.500	-0.062	-0.062	0.000	0.000	0.000	0.000
331	A	331	LEU	0	0.013	0.009	57.830	0.085	0.085	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.757	-0.857	54.850	-5.918	-5.918	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.037	0.006	55.022	0.131	0.131	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.859	0.929	54.941	5.524	5.524	0.000	0.000	0.000	0.000
335	A	335	PRO	0	-0.002	0.011	55.599	-0.074	-0.074	0.000	0.000	0.000	0.000
336	A	336	MET	0	-0.016	0.002	50.580	-0.045	-0.045	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.704	-0.812	49.904	-6.370	-6.370	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.028	0.010	44.471	-0.036	-0.036	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.057	-0.030	45.039	-0.125	-0.125	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.040	-0.019	47.156	-0.039	-0.039	0.000	0.000	0.000	0.000
341	A	341	CYS	0	0.010	0.019	44.890	-0.188	-0.188	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.025	-0.015	43.316	0.173	0.173	0.000	0.000	0.000	0.000
343	A	343	HIS	0	0.006	-0.029	41.825	0.243	0.243	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.032	0.018	47.172	0.126	0.126	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.039	0.024	49.569	0.155	0.155	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.020	-0.009	49.344	0.099	0.099	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.010	-0.004	51.226	0.120	0.120	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.035	0.024	52.976	0.132	0.132	0.000	0.000	0.000	0.000
349	A	349	VAL	0	0.005	-0.004	55.060	0.132	0.132	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.034	-0.008	52.729	0.103	0.103	0.000	0.000	0.000	0.000
351	A	351	ILE	0	0.054	0.049	55.815	0.109	0.109	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.014	-0.008	58.840	0.115	0.115	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.039	0.017	60.241	0.109	0.109	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.693	0.786	58.618	5.495	5.495	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.016	-0.011	62.094	0.114	0.114	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.002	-0.001	64.562	0.103	0.103	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.024	-0.010	62.402	0.095	0.095	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.861	-0.920	63.464	-5.012	-5.012	0.000	0.000	0.000	0.000
359	A	359	ARG	1	0.883	0.934	66.657	4.893	4.893	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.887	0.958	69.872	4.600	4.600	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.010	0.020	68.601	0.077	0.077	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.002	-0.001	70.914	-0.033	-0.033	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.004	-0.009	67.898	-0.035	-0.035	0.000	0.000	0.000	0.000
364	A	364	ARG	0	-0.059	-0.020	71.578	-0.199	-0.199	0.000	0.000	0.000	0.000
365	A	382	ARG	1	0.977	0.972	75.604	4.191	4.191	0.000	0.000	0.000	0.000
366	A	383	GLY	0	0.013	-0.006	74.828	0.039	0.039	0.000	0.000	0.000	0.000
367	A	384	ILE	0	0.028	0.040	69.808	-0.030	-0.030	0.000	0.000	0.000	0.000
368	A	385	GLN	0	-0.025	-0.013	67.941	0.042	0.042	0.000	0.000	0.000	0.000
369	A	386	ALA	0	0.007	0.002	68.051	-0.036	-0.036	0.000	0.000	0.000	0.000
370	A	387	LEU	0	-0.024	-0.020	61.308	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	388	PRO	0	-0.016	0.004	61.159	0.060	0.060	0.000	0.000	0.000	0.000
372	A	389	ALA	0	0.033	0.018	62.389	-0.060	-0.060	0.000	0.000	0.000	0.000
373	A	390	THR	0	-0.029	-0.035	60.328	-0.077	-0.077	0.000	0.000	0.000	0.000
374	A	391	LEU	0	0.082	0.037	54.482	0.043	0.043	0.000	0.000	0.000	0.000
375	A	392	GLY	0	0.020	0.014	58.591	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	393	ASP	-1	-0.816	-0.901	61.475	-4.996	-4.996	0.000	0.000	0.000	0.000
377	A	394	ALA	0	0.020	0.015	59.231	0.055	0.055	0.000	0.000	0.000	0.000
378	A	395	LEU	0	0.011	0.005	56.458	0.011	0.011	0.000	0.000	0.000	0.000
379	A	396	ASP	-1	-0.870	-0.922	60.521	-4.972	-4.972	0.000	0.000	0.000	0.000
380	A	397	CYS	0	-0.123	-0.075	63.235	0.104	0.104	0.000	0.000	0.000	0.000
381	A	398	LEU	0	0.004	-0.008	57.516	0.032	0.032	0.000	0.000	0.000	0.000
382	A	399	GLN	0	0.010	0.008	62.021	-0.039	-0.039	0.000	0.000	0.000	0.000
383	A	400	ARG	1	0.926	0.972	64.099	4.861	4.861	0.000	0.000	0.000	0.000
384	A	401	ASP	-1	-0.776	-0.851	63.879	-4.948	-4.948	0.000	0.000	0.000	0.000
385	A	402	GLU	-1	-0.903	-0.956	64.486	-4.744	-4.744	0.000	0.000	0.000	0.000
386	A	403	ALA	0	-0.072	-0.039	65.287	-0.037	-0.037	0.000	0.000	0.000	0.000
387	A	404	LEU	0	-0.009	-0.002	59.687	-0.045	-0.045	0.000	0.000	0.000	0.000
388	A	405	CYS	0	-0.048	-0.033	60.728	-0.113	-0.113	0.000	0.000	0.000	0.000
389	A	406	ALA	0	-0.025	-0.009	60.632	-0.072	-0.072	0.000	0.000	0.000	0.000
390	A	407	GLU	-1	-0.842	-0.898	59.519	-5.275	-5.275	0.000	0.000	0.000	0.000
391	A	408	LEU	0	-0.057	-0.019	55.224	-0.149	-0.149	0.000	0.000	0.000	0.000
392	A	409	PRO	0	-0.004	0.002	52.817	0.080	0.080	0.000	0.000	0.000	0.000
393	A	410	LYS	1	0.876	0.909	55.387	5.279	5.279	0.000	0.000	0.000	0.000
394	A	411	PRO	0	0.029	-0.002	53.069	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	412	LEU	0	-0.004	0.009	50.211	-0.065	-0.065	0.000	0.000	0.000	0.000
396	A	413	LEU	0	0.021	0.015	53.141	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	414	ASP	-1	-0.789	-0.875	55.999	-5.466	-5.466	0.000	0.000	0.000	0.000
398	A	415	THR	0	-0.014	-0.012	50.252	-0.043	-0.043	0.000	0.000	0.000	0.000
399	A	416	TYR	0	-0.067	-0.040	50.841	-0.117	-0.117	0.000	0.000	0.000	0.000
400	A	417	LEU	0	-0.009	-0.012	53.393	0.001	0.001	0.000	0.000	0.000	0.000
401	A	418	ALA	0	0.011	0.014	54.166	0.028	0.028	0.000	0.000	0.000	0.000
402	A	419	MET	0	-0.013	0.021	48.288	0.033	0.033	0.000	0.000	0.000	0.000
403	A	420	LYS	1	0.861	0.907	49.726	6.372	6.372	0.000	0.000	0.000	0.000
404	A	421	ARG	1	0.799	0.868	54.159	5.346	5.346	0.000	0.000	0.000	0.000
405	A	422	HIS	0	0.032	0.024	50.287	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	423	GLU	-1	-0.714	-0.845	50.894	-6.342	-6.342	0.000	0.000	0.000	0.000
407	A	424	LEU	0	-0.036	-0.009	52.716	0.023	0.023	0.000	0.000	0.000	0.000
408	A	425	ALA	0	-0.029	-0.011	56.126	0.080	0.080	0.000	0.000	0.000	0.000
409	A	426	LEU	0	-0.053	-0.025	50.024	0.038	0.038	0.000	0.000	0.000	0.000
410	A	427	THR	0	-0.031	-0.030	52.200	-0.033	-0.033	0.000	0.000	0.000	0.000
411	A	428	ALA	0	0.005	0.014	54.797	0.061	0.061	0.000	0.000	0.000	0.000
412	A	429	GLY	0	-0.056	-0.029	58.566	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	430	LEU	0	-0.021	0.004	52.663	0.029	0.029	0.000	0.000	0.000	0.000
414	A	431	SER	0	0.002	0.006	57.090	0.080	0.080	0.000	0.000	0.000	0.000
415	A	432	ASP	-1	-0.849	-0.936	56.300	-5.539	-5.539	0.000	0.000	0.000	0.000
416	A	433	ASP	-1	-0.868	-0.939	55.332	-5.865	-5.865	0.000	0.000	0.000	0.000
417	A	434	ASP	-1	-0.868	-0.940	52.774	-6.049	-6.049	0.000	0.000	0.000	0.000
418	A	435	LEU	0	-0.009	0.007	51.600	-0.168	-0.168	0.000	0.000	0.000	0.000
419	A	436	CYS	0	-0.054	-0.016	50.928	-0.139	-0.139	0.000	0.000	0.000	0.000
420	A	437	ARG	1	0.823	0.876	48.724	5.925	5.925	0.000	0.000	0.000	0.000
421	A	438	HIS	0	-0.036	0.000	47.080	-0.106	-0.106	0.000	0.000	0.000	0.000
422	A	439	TYR	0	0.011	-0.042	46.395	-0.120	-0.120	0.000	0.000	0.000	0.000
423	A	440	ALA	0	-0.021	-0.018	45.606	-0.134	-0.134	0.000	0.000	0.000	0.000
424	A	441	GLU	-1	-0.990	-0.991	41.117	-7.980	-7.980	0.000	0.000	0.000	0.000
425	A	442	LEU	0	-0.052	-0.015	41.361	-0.151	-0.151	0.000	0.000	0.000	0.000
426	A	443	TYR	-1	-0.799	-0.883	41.829	-7.676	-7.676	0.000	0.000	0.000	0.000

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