FMO DATABASE

FMODB ID: 3GV3L

Calculation Name: 1EAK-A-Xray549

Preferred Name: Matrix metalloproteinase-2

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion | calcium ion | zinc ion

Ligand 3-letter code: SO4 | CA | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EAK

Chain ID: A

ChEMBL ID: CHEMBL333

UniProt ID: P08253

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	414
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7255891.156068
FMO2-HF: Nuclear repulsion	7086731.189788
FMO2-HF: Total energy	-169159.966281
FMO2-MP2: Total energy	-169643.231403

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:32:SER)

Summations of interaction energy for fragment #1(A:32: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.
-134.24	-132.972	-0.01	-0.58	-0.678	-0.001

Interaction energy analysis for fragmet #1(A:32:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.906

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	34	ILE	0	0.039	0.038	3.789	-7.448	-6.180	-0.010	-0.580	-0.678	-0.001
4	A	35	ILE	0	-0.054	-0.034	6.395	3.341	3.341	0.000	0.000	0.000	0.000
5	A	36	LYS	1	0.941	0.977	9.594	20.724	20.724	0.000	0.000	0.000	0.000
6	A	37	PHE	0	0.061	0.027	10.283	0.682	0.682	0.000	0.000	0.000	0.000
7	A	38	PRO	0	-0.052	-0.019	14.390	0.945	0.945	0.000	0.000	0.000	0.000
8	A	39	GLY	0	0.055	0.022	17.918	0.380	0.380	0.000	0.000	0.000	0.000
9	A	40	ASP	-1	-0.772	-0.858	16.305	-17.963	-17.963	0.000	0.000	0.000	0.000
10	A	41	VAL	0	0.014	0.004	19.034	0.378	0.378	0.000	0.000	0.000	0.000
11	A	42	ALA	0	-0.015	-0.008	19.790	-0.690	-0.690	0.000	0.000	0.000	0.000
12	A	43	PRO	0	-0.032	-0.026	17.032	0.520	0.520	0.000	0.000	0.000	0.000
13	A	44	LYS	1	0.979	1.013	20.318	12.184	12.184	0.000	0.000	0.000	0.000
14	A	45	THR	0	-0.057	-0.061	22.668	-0.359	-0.359	0.000	0.000	0.000	0.000
15	A	46	ASP	-1	-0.785	-0.916	21.613	-13.838	-13.838	0.000	0.000	0.000	0.000
16	A	47	LYS	1	0.931	0.966	24.571	11.481	11.481	0.000	0.000	0.000	0.000
17	A	48	GLU	-1	-0.783	-0.874	26.015	-11.714	-11.714	0.000	0.000	0.000	0.000
18	A	49	LEU	0	0.002	0.011	24.147	0.286	0.286	0.000	0.000	0.000	0.000
19	A	50	ALA	0	0.007	-0.007	27.833	0.319	0.319	0.000	0.000	0.000	0.000
20	A	51	VAL	0	-0.020	-0.013	30.075	0.331	0.331	0.000	0.000	0.000	0.000
21	A	52	GLN	0	0.075	0.041	30.886	0.444	0.444	0.000	0.000	0.000	0.000
22	A	53	TYR	0	0.052	0.055	29.969	0.301	0.301	0.000	0.000	0.000	0.000
23	A	54	LEU	0	0.000	-0.016	32.440	0.301	0.301	0.000	0.000	0.000	0.000
24	A	55	ASN	0	-0.068	-0.038	35.484	0.532	0.532	0.000	0.000	0.000	0.000
25	A	56	THR	0	-0.043	-0.025	34.618	0.258	0.258	0.000	0.000	0.000	0.000
26	A	57	PHE	0	-0.001	0.005	32.043	0.132	0.132	0.000	0.000	0.000	0.000
27	A	58	TYR	0	-0.035	-0.048	34.967	0.189	0.189	0.000	0.000	0.000	0.000
28	A	59	GLY	0	0.027	0.028	39.308	0.209	0.209	0.000	0.000	0.000	0.000
29	A	60	CYS	0	-0.096	-0.013	36.766	0.199	0.199	0.000	0.000	0.000	0.000
30	A	61	PRO	0	0.006	-0.003	39.995	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	62	LYS	1	1.002	0.997	39.378	7.456	7.456	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.912	-0.945	38.592	-7.625	-7.625	0.000	0.000	0.000	0.000
33	A	64	SER	0	-0.047	-0.037	40.444	0.016	0.016	0.000	0.000	0.000	0.000
34	A	66	ASN	0	0.049	0.010	36.302	-0.486	-0.486	0.000	0.000	0.000	0.000
35	A	67	LEU	0	0.011	-0.024	33.208	0.171	0.171	0.000	0.000	0.000	0.000
36	A	68	PHE	0	-0.049	-0.001	36.666	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.048	0.022	39.851	0.013	0.013	0.000	0.000	0.000	0.000
38	A	70	LEU	0	0.023	0.020	32.828	0.017	0.017	0.000	0.000	0.000	0.000
39	A	71	LYS	1	0.997	0.998	36.117	8.018	8.018	0.000	0.000	0.000	0.000
40	A	72	ASP	-1	-0.987	-1.003	37.122	-7.462	-7.462	0.000	0.000	0.000	0.000
41	A	73	THR	0	-0.008	-0.019	37.717	0.083	0.083	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.012	-0.002	31.464	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	75	LYS	1	0.944	0.990	35.332	7.888	7.888	0.000	0.000	0.000	0.000
44	A	76	LYS	1	0.910	0.955	37.623	7.459	7.459	0.000	0.000	0.000	0.000
45	A	77	MET	0	0.009	0.016	30.252	0.038	0.038	0.000	0.000	0.000	0.000
46	A	78	GLN	0	-0.014	-0.040	31.289	0.289	0.289	0.000	0.000	0.000	0.000
47	A	79	LYS	1	0.876	0.941	34.787	7.515	7.515	0.000	0.000	0.000	0.000
48	A	80	PHE	0	0.007	0.031	36.343	0.105	0.105	0.000	0.000	0.000	0.000
49	A	81	PHE	0	0.058	0.020	32.653	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	82	GLY	0	0.014	0.010	33.847	0.161	0.161	0.000	0.000	0.000	0.000
51	A	83	LEU	0	-0.072	-0.020	29.456	-0.158	-0.158	0.000	0.000	0.000	0.000
52	A	84	PRO	0	0.005	-0.010	31.228	0.329	0.329	0.000	0.000	0.000	0.000
53	A	85	GLN	0	0.008	0.004	33.711	0.079	0.079	0.000	0.000	0.000	0.000
54	A	86	THR	0	-0.037	-0.019	31.777	0.325	0.325	0.000	0.000	0.000	0.000
55	A	87	GLY	0	-0.065	-0.039	34.616	0.298	0.298	0.000	0.000	0.000	0.000
56	A	88	ASP	-1	-0.911	-0.966	31.000	-9.380	-9.380	0.000	0.000	0.000	0.000
57	A	89	LEU	0	-0.045	-0.033	27.048	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	90	ASP	-1	-0.812	-0.870	26.455	-11.184	-11.184	0.000	0.000	0.000	0.000
59	A	91	GLN	0	0.066	0.013	19.561	0.338	0.338	0.000	0.000	0.000	0.000
60	A	92	ASN	0	0.049	0.017	23.865	-0.575	-0.575	0.000	0.000	0.000	0.000
61	A	93	THR	0	0.005	-0.012	25.949	0.276	0.276	0.000	0.000	0.000	0.000
62	A	94	ILE	0	-0.032	-0.014	21.134	0.095	0.095	0.000	0.000	0.000	0.000
63	A	95	GLU	-1	-0.910	-0.956	21.342	-14.004	-14.004	0.000	0.000	0.000	0.000
64	A	96	THR	0	-0.048	-0.037	23.676	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	97	MET	0	-0.062	-0.022	27.097	0.339	0.339	0.000	0.000	0.000	0.000
66	A	98	ARG	1	0.828	0.915	20.818	14.696	14.696	0.000	0.000	0.000	0.000
67	A	99	LYS	1	0.829	0.945	23.762	12.048	12.048	0.000	0.000	0.000	0.000
68	A	100	PRO	0	0.038	0.026	24.255	0.373	0.373	0.000	0.000	0.000	0.000
69	A	101	ARG	1	0.787	0.871	27.285	9.707	9.707	0.000	0.000	0.000	0.000
70	A	102	CYS	-1	-0.811	-0.742	31.062	-8.535	-8.535	0.000	0.000	0.000	0.000
71	A	103	GLY	0	0.045	0.013	34.601	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	104	ASN	0	0.017	-0.022	36.192	0.031	0.031	0.000	0.000	0.000	0.000
73	A	105	PRO	0	-0.035	-0.029	37.894	-0.237	-0.237	0.000	0.000	0.000	0.000
74	A	106	ASP	-1	-0.753	-0.828	35.848	-8.950	-8.950	0.000	0.000	0.000	0.000
75	A	107	VAL	0	-0.085	-0.035	39.455	0.142	0.142	0.000	0.000	0.000	0.000
76	A	108	ALA	0	0.057	0.032	42.781	0.038	0.038	0.000	0.000	0.000	0.000
77	A	109	ASN	0	0.021	0.005	46.030	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	110	TYR	0	-0.083	-0.057	47.268	0.095	0.095	0.000	0.000	0.000	0.000
79	A	111	ASN	0	-0.001	0.002	49.080	0.085	0.085	0.000	0.000	0.000	0.000
80	A	112	PHE	0	0.061	0.039	49.900	0.093	0.093	0.000	0.000	0.000	0.000
81	A	113	PHE	0	-0.001	-0.009	52.681	0.085	0.085	0.000	0.000	0.000	0.000
82	A	114	PRO	0	-0.062	-0.029	55.661	0.071	0.071	0.000	0.000	0.000	0.000
83	A	115	ARG	0	-0.004	-0.002	53.015	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	116	LYS	1	0.957	0.976	52.890	5.911	5.911	0.000	0.000	0.000	0.000
85	A	117	PRO	0	0.001	0.006	50.423	0.104	0.104	0.000	0.000	0.000	0.000
86	A	118	LYS	1	0.958	0.982	53.152	5.483	5.483	0.000	0.000	0.000	0.000
87	A	119	TRP	0	0.026	0.009	51.176	0.115	0.115	0.000	0.000	0.000	0.000
88	A	120	ASP	-1	-0.950	-0.979	56.216	-5.370	-5.370	0.000	0.000	0.000	0.000
89	A	121	LYS	1	0.829	0.921	56.952	5.700	5.700	0.000	0.000	0.000	0.000
90	A	122	ASN	0	0.036	0.008	57.551	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	123	GLN	0	-0.020	-0.010	57.105	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	124	ILE	0	0.014	0.016	52.228	0.040	0.040	0.000	0.000	0.000	0.000
93	A	125	THR	0	-0.023	-0.024	54.542	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	126	TYR	0	0.031	0.003	47.959	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	127	ARG	1	0.900	0.946	49.774	6.252	6.252	0.000	0.000	0.000	0.000
96	A	128	ILE	0	-0.032	0.001	44.300	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	129	ILE	0	-0.028	-0.021	46.036	0.107	0.107	0.000	0.000	0.000	0.000
98	A	130	GLY	0	0.004	-0.009	43.060	0.041	0.041	0.000	0.000	0.000	0.000
99	A	131	TYR	0	-0.124	-0.078	40.438	0.030	0.030	0.000	0.000	0.000	0.000
100	A	132	THR	0	0.021	0.026	33.790	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	133	PRO	0	-0.016	-0.026	34.210	0.171	0.171	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.794	-0.895	31.045	-10.132	-10.132	0.000	0.000	0.000	0.000
103	A	135	LEU	0	-0.039	-0.013	33.508	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	136	ASP	-1	-0.814	-0.869	36.408	-7.678	-7.678	0.000	0.000	0.000	0.000
105	A	137	PRO	0	0.037	-0.010	39.830	0.009	0.009	0.000	0.000	0.000	0.000
106	A	138	GLU	-1	-0.899	-0.924	42.743	-6.852	-6.852	0.000	0.000	0.000	0.000
107	A	139	THR	0	-0.016	-0.025	37.587	0.040	0.040	0.000	0.000	0.000	0.000
108	A	140	VAL	0	-0.027	-0.001	38.590	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	141	ASP	-1	-0.743	-0.843	40.834	-6.900	-6.900	0.000	0.000	0.000	0.000
110	A	142	ASP	-1	-0.842	-0.902	42.473	-7.333	-7.333	0.000	0.000	0.000	0.000
111	A	143	ALA	0	-0.029	-0.007	39.256	0.028	0.028	0.000	0.000	0.000	0.000
112	A	144	PHE	0	0.041	-0.002	40.302	0.014	0.014	0.000	0.000	0.000	0.000
113	A	145	ALA	0	-0.001	0.003	43.575	0.107	0.107	0.000	0.000	0.000	0.000
114	A	146	ARG	1	0.864	0.903	39.426	7.845	7.845	0.000	0.000	0.000	0.000
115	A	147	ALA	0	-0.019	-0.004	41.634	0.026	0.026	0.000	0.000	0.000	0.000
116	A	148	PHE	0	0.002	-0.002	43.550	0.043	0.043	0.000	0.000	0.000	0.000
117	A	149	GLN	0	-0.095	-0.056	47.202	0.026	0.026	0.000	0.000	0.000	0.000
118	A	150	VAL	0	0.001	0.005	42.868	0.080	0.080	0.000	0.000	0.000	0.000
119	A	151	TRP	0	-0.005	-0.019	43.312	0.100	0.100	0.000	0.000	0.000	0.000
120	A	152	SER	0	-0.076	-0.033	48.613	0.175	0.175	0.000	0.000	0.000	0.000
121	A	153	ASP	-1	-0.852	-0.916	48.872	-6.354	-6.354	0.000	0.000	0.000	0.000
122	A	154	VAL	0	-0.051	-0.023	49.036	0.100	0.100	0.000	0.000	0.000	0.000
123	A	155	THR	0	0.020	-0.005	51.774	0.081	0.081	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.002	-0.012	54.495	0.023	0.023	0.000	0.000	0.000	0.000
125	A	157	LEU	0	-0.029	0.018	51.867	0.075	0.075	0.000	0.000	0.000	0.000
126	A	158	ARG	1	0.825	0.924	54.342	5.703	5.703	0.000	0.000	0.000	0.000
127	A	159	PHE	0	0.073	0.028	50.288	0.044	0.044	0.000	0.000	0.000	0.000
128	A	160	SER	0	-0.051	-0.032	53.376	0.064	0.064	0.000	0.000	0.000	0.000
129	A	161	ARG	1	0.846	0.917	47.931	6.553	6.553	0.000	0.000	0.000	0.000
130	A	162	ILE	0	-0.031	-0.016	52.961	0.124	0.124	0.000	0.000	0.000	0.000
131	A	163	HIS	0	0.002	-0.014	52.060	-0.184	-0.184	0.000	0.000	0.000	0.000
132	A	164	ASP	-1	-0.941	-0.965	53.909	-5.699	-5.699	0.000	0.000	0.000	0.000
133	A	165	GLY	0	-0.051	-0.032	56.381	0.028	0.028	0.000	0.000	0.000	0.000
134	A	166	GLU	-1	-0.872	-0.936	53.286	-6.156	-6.156	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.019	-0.016	52.066	0.087	0.087	0.000	0.000	0.000	0.000
136	A	168	ASP	-1	-0.822	-0.887	53.618	-5.737	-5.737	0.000	0.000	0.000	0.000
137	A	169	ILE	0	-0.014	-0.011	47.389	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	170	MET	0	-0.019	0.012	48.445	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	171	ILE	0	-0.006	0.000	42.748	-0.146	-0.146	0.000	0.000	0.000	0.000
140	A	172	ASN	0	0.003	-0.008	42.683	0.031	0.031	0.000	0.000	0.000	0.000
141	A	173	PHE	0	0.022	0.015	36.054	-0.100	-0.100	0.000	0.000	0.000	0.000
142	A	174	GLY	0	0.014	0.000	37.481	0.226	0.226	0.000	0.000	0.000	0.000
143	A	175	ARG	1	0.852	0.919	30.955	9.681	9.681	0.000	0.000	0.000	0.000
144	A	176	TRP	0	-0.034	-0.009	29.923	0.201	0.201	0.000	0.000	0.000	0.000
145	A	177	GLU	-1	-0.831	-0.914	35.000	-7.620	-7.620	0.000	0.000	0.000	0.000
146	A	178	HIS	1	0.793	0.895	37.841	8.149	8.149	0.000	0.000	0.000	0.000
147	A	179	GLY	0	0.006	0.003	40.787	0.137	0.137	0.000	0.000	0.000	0.000
148	A	180	ASP	-1	-0.799	-0.916	42.222	-7.460	-7.460	0.000	0.000	0.000	0.000
149	A	181	GLY	0	-0.047	-0.018	42.574	0.093	0.093	0.000	0.000	0.000	0.000
150	A	182	TYR	0	-0.092	-0.038	40.024	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	183	PRO	0	-0.044	-0.017	35.844	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	184	PHE	0	-0.025	-0.001	32.949	-0.082	-0.082	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.884	-0.966	28.543	-10.888	-10.888	0.000	0.000	0.000	0.000
154	A	186	GLY	0	-0.013	0.007	28.019	-0.342	-0.342	0.000	0.000	0.000	0.000
155	A	187	LYS	1	0.753	0.880	23.819	12.463	12.463	0.000	0.000	0.000	0.000
156	A	188	ASP	-1	-0.866	-0.908	22.918	-13.923	-13.923	0.000	0.000	0.000	0.000
157	A	189	GLY	0	-0.021	-0.008	25.655	-0.149	-0.149	0.000	0.000	0.000	0.000
158	A	190	LEU	0	-0.086	-0.050	27.788	0.203	0.203	0.000	0.000	0.000	0.000
159	A	191	LEU	0	0.004	0.019	28.495	0.025	0.025	0.000	0.000	0.000	0.000
160	A	192	ALA	0	0.008	-0.007	32.248	0.142	0.142	0.000	0.000	0.000	0.000
161	A	193	HIS	0	-0.063	-0.018	36.078	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	194	ALA	0	0.064	0.025	39.184	0.071	0.071	0.000	0.000	0.000	0.000
163	A	195	PHE	0	-0.056	0.000	42.890	0.001	0.001	0.000	0.000	0.000	0.000
164	A	196	ALA	0	0.009	0.008	46.167	0.068	0.068	0.000	0.000	0.000	0.000
165	A	197	PRO	0	-0.042	-0.008	48.590	0.058	0.058	0.000	0.000	0.000	0.000
166	A	198	GLY	0	-0.009	-0.007	52.087	0.045	0.045	0.000	0.000	0.000	0.000
167	A	199	THR	0	0.001	0.000	54.443	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	200	GLY	0	-0.033	-0.018	53.824	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	201	VAL	0	0.063	0.034	48.128	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	202	GLY	0	-0.033	-0.011	48.982	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	203	GLY	0	0.036	0.008	49.170	0.099	0.099	0.000	0.000	0.000	0.000
172	A	204	ASP	-1	-0.822	-0.894	45.899	-6.833	-6.833	0.000	0.000	0.000	0.000
173	A	205	SER	0	-0.052	-0.032	42.430	-0.139	-0.139	0.000	0.000	0.000	0.000
174	A	206	HIS	1	0.761	0.874	40.489	7.422	7.422	0.000	0.000	0.000	0.000
175	A	207	PHE	0	0.012	0.001	36.376	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	208	ASP	-1	-0.732	-0.893	31.763	-9.747	-9.747	0.000	0.000	0.000	0.000
177	A	209	ASP	-1	-0.927	-0.979	33.494	-9.059	-9.059	0.000	0.000	0.000	0.000
178	A	210	ASP	-1	-0.836	-0.902	29.146	-10.439	-10.439	0.000	0.000	0.000	0.000
179	A	211	GLU	-1	-0.788	-0.894	27.726	-12.044	-12.044	0.000	0.000	0.000	0.000
180	A	212	LEU	0	-0.033	0.001	25.946	0.105	0.105	0.000	0.000	0.000	0.000
181	A	213	TRP	0	-0.046	-0.046	28.579	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	214	THR	0	-0.013	-0.009	28.387	0.105	0.105	0.000	0.000	0.000	0.000
183	A	215	LEU	0	0.009	0.000	31.789	0.285	0.285	0.000	0.000	0.000	0.000
184	A	216	GLY	0	-0.002	-0.010	30.329	0.217	0.217	0.000	0.000	0.000	0.000
185	A	217	GLU	-1	-0.840	-0.868	27.886	-10.532	-10.532	0.000	0.000	0.000	0.000
186	A	218	GLY	0	0.016	0.014	26.472	-0.195	-0.195	0.000	0.000	0.000	0.000
187	A	219	GLN	0	-0.043	-0.040	26.849	0.649	0.649	0.000	0.000	0.000	0.000
188	A	220	VAL	0	-0.026	-0.004	28.791	0.043	0.043	0.000	0.000	0.000	0.000
189	A	221	VAL	0	0.048	0.011	31.656	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	222	ARG	1	0.811	0.898	34.403	7.531	7.531	0.000	0.000	0.000	0.000
191	A	223	VAL	0	-0.029	0.001	36.944	0.026	0.026	0.000	0.000	0.000	0.000
192	A	224	LYS	1	0.851	0.906	39.002	7.511	7.511	0.000	0.000	0.000	0.000
193	A	225	TYR	0	-0.005	-0.029	41.335	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	226	GLY	0	0.036	0.026	41.956	-0.156	-0.156	0.000	0.000	0.000	0.000
195	A	227	ASN	0	-0.091	-0.058	42.180	0.095	0.095	0.000	0.000	0.000	0.000
196	A	228	ALA	0	-0.005	-0.015	40.597	0.096	0.096	0.000	0.000	0.000	0.000
197	A	229	ASP	-1	-0.775	-0.853	41.645	-7.302	-7.302	0.000	0.000	0.000	0.000
198	A	230	GLY	0	0.007	0.013	42.525	0.127	0.127	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.961	-0.971	39.707	-7.669	-7.669	0.000	0.000	0.000	0.000
200	A	232	TYR	0	-0.020	-0.036	35.371	-0.082	-0.082	0.000	0.000	0.000	0.000
201	A	233	CYS	0	-0.012	-0.012	32.193	-0.299	-0.299	0.000	0.000	0.000	0.000
202	A	234	LYS	1	0.887	0.950	31.371	9.519	9.519	0.000	0.000	0.000	0.000
203	A	235	PHE	0	-0.014	0.009	26.592	-0.166	-0.166	0.000	0.000	0.000	0.000
204	A	236	PRO	0	0.020	0.002	24.660	0.052	0.052	0.000	0.000	0.000	0.000
205	A	237	PHE	0	-0.034	-0.014	26.669	0.472	0.472	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.010	0.001	27.580	-0.319	-0.319	0.000	0.000	0.000	0.000
207	A	239	PHE	0	0.031	-0.009	29.096	0.498	0.498	0.000	0.000	0.000	0.000
208	A	240	ASN	0	-0.013	-0.009	29.405	-0.253	-0.253	0.000	0.000	0.000	0.000
209	A	241	GLY	0	-0.001	0.004	28.374	-0.227	-0.227	0.000	0.000	0.000	0.000
210	A	242	LYS	1	0.894	0.959	22.766	12.914	12.914	0.000	0.000	0.000	0.000
211	A	243	GLU	-1	-0.855	-0.907	23.434	-12.269	-12.269	0.000	0.000	0.000	0.000
212	A	244	TYR	0	-0.018	-0.016	24.024	-0.602	-0.602	0.000	0.000	0.000	0.000
213	A	245	ASN	0	0.005	-0.020	22.753	0.175	0.175	0.000	0.000	0.000	0.000
214	A	246	SER	0	0.028	0.022	24.745	-0.262	-0.262	0.000	0.000	0.000	0.000
215	A	247	CYS	0	-0.003	0.003	26.806	0.201	0.201	0.000	0.000	0.000	0.000
216	A	248	THR	0	-0.027	-0.008	27.978	-0.412	-0.412	0.000	0.000	0.000	0.000
217	A	249	ASP	-1	-0.834	-0.907	29.643	-10.250	-10.250	0.000	0.000	0.000	0.000
218	A	250	THR	0	-0.036	-0.019	29.078	0.294	0.294	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.000	-0.007	31.072	0.240	0.240	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.776	0.881	34.105	8.685	8.685	0.000	0.000	0.000	0.000
221	A	253	SER	0	-0.015	-0.019	35.043	-0.176	-0.176	0.000	0.000	0.000	0.000
222	A	254	ASP	-1	-0.807	-0.881	37.424	-8.240	-8.240	0.000	0.000	0.000	0.000
223	A	255	GLY	0	0.034	0.026	34.395	0.040	0.040	0.000	0.000	0.000	0.000
224	A	256	PHE	0	-0.044	-0.021	34.729	-0.135	-0.135	0.000	0.000	0.000	0.000
225	A	257	LEU	0	0.008	0.007	30.494	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	258	TRP	0	-0.080	-0.039	33.172	0.353	0.353	0.000	0.000	0.000	0.000
227	A	260	SER	0	0.040	0.012	32.806	0.474	0.474	0.000	0.000	0.000	0.000
228	A	261	THR	0	0.006	0.005	33.885	-0.200	-0.200	0.000	0.000	0.000	0.000
229	A	262	THR	0	-0.045	-0.017	35.496	0.074	0.074	0.000	0.000	0.000	0.000
230	A	263	TYR	0	-0.036	-0.034	27.304	0.119	0.119	0.000	0.000	0.000	0.000
231	A	264	ASN	0	0.021	-0.003	31.743	-0.176	-0.176	0.000	0.000	0.000	0.000
232	A	265	PHE	0	0.042	0.020	33.468	0.243	0.243	0.000	0.000	0.000	0.000
233	A	266	GLU	-1	-0.986	-0.978	35.172	-8.926	-8.926	0.000	0.000	0.000	0.000
234	A	267	LYS	1	0.869	0.936	36.378	8.944	8.944	0.000	0.000	0.000	0.000
235	A	268	ASP	-1	-0.869	-0.932	37.834	-8.078	-8.078	0.000	0.000	0.000	0.000
236	A	269	GLY	0	0.012	0.018	38.329	-0.175	-0.175	0.000	0.000	0.000	0.000
237	A	270	LYS	1	0.818	0.903	39.154	7.546	7.546	0.000	0.000	0.000	0.000
238	A	271	TYR	0	0.027	0.008	37.085	-0.162	-0.162	0.000	0.000	0.000	0.000
239	A	272	GLY	0	0.033	0.002	37.575	0.301	0.301	0.000	0.000	0.000	0.000
240	A	273	PHE	0	-0.013	-0.011	37.046	-0.242	-0.242	0.000	0.000	0.000	0.000
241	A	275	PRO	0	0.010	0.013	35.983	0.029	0.029	0.000	0.000	0.000	0.000
242	A	276	HIS	0	0.084	0.036	32.322	-0.069	-0.069	0.000	0.000	0.000	0.000
243	A	277	GLU	-1	-0.724	-0.827	36.563	-8.500	-8.500	0.000	0.000	0.000	0.000
244	A	278	ALA	0	-0.044	-0.022	36.017	0.218	0.218	0.000	0.000	0.000	0.000
245	A	279	LEU	0	-0.067	-0.025	35.069	0.031	0.031	0.000	0.000	0.000	0.000
246	A	280	PHE	0	-0.062	-0.037	38.968	0.222	0.222	0.000	0.000	0.000	0.000
247	A	281	THR	0	-0.012	-0.008	41.600	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	282	MET	0	-0.026	-0.020	44.026	0.013	0.013	0.000	0.000	0.000	0.000
249	A	283	GLY	0	0.014	-0.005	45.708	0.119	0.119	0.000	0.000	0.000	0.000
250	A	284	GLY	0	-0.025	0.006	49.340	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	285	ASN	0	-0.048	-0.040	51.699	0.011	0.011	0.000	0.000	0.000	0.000
252	A	286	ALA	0	0.024	0.014	48.929	0.093	0.093	0.000	0.000	0.000	0.000
253	A	287	GLU	-1	-0.956	-0.985	49.923	-6.000	-6.000	0.000	0.000	0.000	0.000
254	A	288	GLY	0	0.036	0.030	46.688	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	289	GLN	0	-0.029	-0.015	45.293	-0.214	-0.214	0.000	0.000	0.000	0.000
256	A	290	PRO	0	0.039	0.039	41.388	0.022	0.022	0.000	0.000	0.000	0.000
257	A	291	CYS	0	-0.005	-0.008	41.287	0.084	0.084	0.000	0.000	0.000	0.000
258	A	292	LYS	1	0.812	0.920	42.175	6.984	6.984	0.000	0.000	0.000	0.000
259	A	293	PHE	0	-0.010	0.013	38.465	0.084	0.084	0.000	0.000	0.000	0.000
260	A	294	PRO	0	0.024	-0.001	41.386	-0.046	-0.046	0.000	0.000	0.000	0.000
261	A	295	PHE	0	-0.024	-0.006	42.994	0.191	0.191	0.000	0.000	0.000	0.000
262	A	296	ARG	1	0.849	0.923	46.342	6.108	6.108	0.000	0.000	0.000	0.000
263	A	297	PHE	0	0.026	0.000	49.213	0.098	0.098	0.000	0.000	0.000	0.000
264	A	298	GLN	0	0.003	-0.027	50.888	0.013	0.013	0.000	0.000	0.000	0.000
265	A	299	GLY	0	-0.050	-0.019	52.525	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	300	THR	0	-0.064	-0.031	46.252	-0.072	-0.072	0.000	0.000	0.000	0.000
267	A	301	SER	0	0.004	-0.002	44.257	0.122	0.122	0.000	0.000	0.000	0.000
268	A	302	TYR	0	0.005	-0.003	43.127	-0.141	-0.141	0.000	0.000	0.000	0.000
269	A	303	ASP	-1	-0.880	-0.957	37.468	-8.335	-8.335	0.000	0.000	0.000	0.000
270	A	304	SER	0	0.027	0.025	37.701	-0.223	-0.223	0.000	0.000	0.000	0.000
271	A	305	CYS	0	-0.058	-0.023	39.412	0.196	0.196	0.000	0.000	0.000	0.000
272	A	306	THR	0	0.002	0.008	40.831	-0.210	-0.210	0.000	0.000	0.000	0.000
273	A	307	THR	0	0.050	0.020	43.317	0.047	0.047	0.000	0.000	0.000	0.000
274	A	308	GLU	-1	-0.877	-0.933	45.773	-6.429	-6.429	0.000	0.000	0.000	0.000
275	A	309	GLY	0	-0.015	-0.013	48.268	0.042	0.042	0.000	0.000	0.000	0.000
276	A	310	ARG	1	0.756	0.882	48.791	6.513	6.513	0.000	0.000	0.000	0.000
277	A	311	THR	0	-0.005	-0.013	50.578	-0.058	-0.058	0.000	0.000	0.000	0.000
278	A	312	ASP	-1	-0.761	-0.875	49.516	-6.457	-6.457	0.000	0.000	0.000	0.000
279	A	313	GLY	0	0.058	0.036	45.553	-0.090	-0.090	0.000	0.000	0.000	0.000
280	A	314	TYR	0	-0.043	-0.017	44.084	-0.164	-0.164	0.000	0.000	0.000	0.000
281	A	315	ARG	1	0.881	0.932	37.391	8.468	8.468	0.000	0.000	0.000	0.000
282	A	316	TRP	0	-0.087	-0.046	43.660	0.040	0.040	0.000	0.000	0.000	0.000
283	A	318	GLY	0	0.049	0.028	45.544	0.161	0.161	0.000	0.000	0.000	0.000
284	A	319	THR	0	-0.008	-0.016	45.982	-0.104	-0.104	0.000	0.000	0.000	0.000
285	A	320	THR	0	-0.069	-0.053	47.512	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	321	GLU	-1	-0.833	-0.931	47.469	-6.753	-6.753	0.000	0.000	0.000	0.000
287	A	322	ASP	-1	-0.939	-0.975	48.503	-6.021	-6.021	0.000	0.000	0.000	0.000
288	A	323	TYR	0	0.047	0.032	50.595	0.107	0.107	0.000	0.000	0.000	0.000
289	A	324	ASP	-1	-0.792	-0.869	52.448	-5.872	-5.872	0.000	0.000	0.000	0.000
290	A	325	ARG	1	0.788	0.891	52.443	6.175	6.175	0.000	0.000	0.000	0.000
291	A	326	ASP	-1	-0.815	-0.895	53.854	-5.836	-5.836	0.000	0.000	0.000	0.000
292	A	327	LYS	1	0.889	0.978	53.918	5.423	5.423	0.000	0.000	0.000	0.000
293	A	328	LYS	1	0.836	0.916	51.854	6.006	6.006	0.000	0.000	0.000	0.000
294	A	329	TYR	0	0.039	0.015	49.280	-0.093	-0.093	0.000	0.000	0.000	0.000
295	A	330	GLY	0	0.046	0.018	47.603	0.112	0.112	0.000	0.000	0.000	0.000
296	A	331	PHE	0	-0.012	-0.010	45.654	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	333	PRO	0	-0.007	-0.016	41.006	-0.065	-0.065	0.000	0.000	0.000	0.000
298	A	334	GLU	-1	-0.736	-0.862	35.727	-8.733	-8.733	0.000	0.000	0.000	0.000
299	A	335	THR	0	-0.053	-0.051	32.599	0.176	0.176	0.000	0.000	0.000	0.000
300	A	336	ALA	0	-0.016	-0.003	31.379	-0.228	-0.228	0.000	0.000	0.000	0.000
301	A	337	MET	0	0.036	0.024	26.782	-0.099	-0.099	0.000	0.000	0.000	0.000
302	A	338	SER	0	-0.036	-0.009	26.043	-0.169	-0.169	0.000	0.000	0.000	0.000
303	A	339	THR	0	-0.083	-0.066	21.092	-0.578	-0.578	0.000	0.000	0.000	0.000
304	A	340	VAL	0	0.048	0.022	22.082	0.590	0.590	0.000	0.000	0.000	0.000
305	A	341	GLY	0	0.019	0.005	21.484	-0.754	-0.754	0.000	0.000	0.000	0.000
306	A	342	GLY	0	-0.026	-0.020	19.756	-0.173	-0.173	0.000	0.000	0.000	0.000
307	A	343	ASN	0	-0.010	-0.016	20.268	0.668	0.668	0.000	0.000	0.000	0.000
308	A	344	SER	0	-0.012	0.001	21.628	0.355	0.355	0.000	0.000	0.000	0.000
309	A	345	GLU	-1	-0.928	-0.960	23.734	-10.731	-10.731	0.000	0.000	0.000	0.000
310	A	346	GLY	0	0.048	0.047	25.256	0.421	0.421	0.000	0.000	0.000	0.000
311	A	347	ALA	0	-0.023	-0.012	24.802	0.104	0.104	0.000	0.000	0.000	0.000
312	A	348	PRO	0	0.049	0.012	23.956	-0.611	-0.611	0.000	0.000	0.000	0.000
313	A	349	CYS	0	0.018	0.008	14.476	-1.170	-1.170	0.000	0.000	0.000	0.000
314	A	350	VAL	0	-0.028	0.010	20.215	0.683	0.683	0.000	0.000	0.000	0.000
315	A	351	PHE	0	-0.002	0.008	17.028	-0.943	-0.943	0.000	0.000	0.000	0.000
316	A	352	PRO	0	-0.055	-0.065	17.516	0.886	0.886	0.000	0.000	0.000	0.000
317	A	353	PHE	0	0.022	0.026	12.608	0.369	0.369	0.000	0.000	0.000	0.000
318	A	354	THR	0	-0.026	-0.013	12.408	-1.182	-1.182	0.000	0.000	0.000	0.000
319	A	355	PHE	0	0.034	0.008	6.434	0.774	0.774	0.000	0.000	0.000	0.000
320	A	356	LEU	0	-0.043	-0.030	5.935	-3.921	-3.921	0.000	0.000	0.000	0.000
321	A	357	GLY	0	-0.022	-0.003	7.488	-3.456	-3.456	0.000	0.000	0.000	0.000
322	A	358	ASN	0	-0.045	-0.013	6.674	3.117	3.117	0.000	0.000	0.000	0.000
323	A	359	LYS	1	0.863	0.930	9.706	20.845	20.845	0.000	0.000	0.000	0.000
324	A	360	TYR	0	0.014	0.000	7.189	-2.597	-2.597	0.000	0.000	0.000	0.000
325	A	361	GLU	-1	-0.873	-0.945	13.596	-20.139	-20.139	0.000	0.000	0.000	0.000
326	A	362	SER	0	0.040	0.028	15.461	1.648	1.648	0.000	0.000	0.000	0.000
327	A	363	CYS	0	-0.025	-0.013	14.980	-0.209	-0.209	0.000	0.000	0.000	0.000
328	A	364	THR	0	-0.015	0.002	9.426	-1.264	-1.264	0.000	0.000	0.000	0.000
329	A	365	SER	0	0.112	0.049	9.128	1.296	1.296	0.000	0.000	0.000	0.000
330	A	366	ALA	0	-0.042	-0.017	6.039	-3.600	-3.600	0.000	0.000	0.000	0.000
331	A	367	GLY	0	0.007	0.004	5.235	3.770	3.770	0.000	0.000	0.000	0.000
332	A	368	ARG	1	0.735	0.849	6.727	25.658	25.658	0.000	0.000	0.000	0.000
333	A	369	SER	0	-0.052	-0.039	7.606	-3.373	-3.373	0.000	0.000	0.000	0.000
334	A	370	ASP	-1	-0.758	-0.883	10.047	-21.773	-21.773	0.000	0.000	0.000	0.000
335	A	371	GLY	0	0.047	0.038	12.485	0.748	0.748	0.000	0.000	0.000	0.000
336	A	372	LYS	1	0.861	0.954	13.383	18.154	18.154	0.000	0.000	0.000	0.000
337	A	373	MET	0	-0.005	0.004	12.990	-2.420	-2.420	0.000	0.000	0.000	0.000
338	A	374	TRP	0	-0.041	-0.024	9.965	2.211	2.211	0.000	0.000	0.000	0.000
339	A	376	ALA	0	0.041	0.023	15.698	0.285	0.285	0.000	0.000	0.000	0.000
340	A	377	THR	0	-0.009	-0.015	17.288	0.457	0.457	0.000	0.000	0.000	0.000
341	A	378	THR	0	-0.070	-0.070	19.327	0.954	0.954	0.000	0.000	0.000	0.000
342	A	379	ALA	0	0.035	0.019	19.352	-0.735	-0.735	0.000	0.000	0.000	0.000
343	A	380	ASN	0	-0.028	-0.043	15.629	-2.050	-2.050	0.000	0.000	0.000	0.000
344	A	381	TYR	0	0.035	0.022	11.906	0.757	0.757	0.000	0.000	0.000	0.000
345	A	382	ASP	-1	-0.823	-0.926	11.923	-25.739	-25.739	0.000	0.000	0.000	0.000
346	A	383	ASP	-1	-0.876	-0.914	14.778	-16.231	-16.231	0.000	0.000	0.000	0.000
347	A	384	ASP	-1	-0.844	-0.909	18.603	-14.249	-14.249	0.000	0.000	0.000	0.000
348	A	385	ARG	1	0.718	0.860	12.386	21.884	21.884	0.000	0.000	0.000	0.000
349	A	386	LYS	1	0.900	0.963	17.752	13.574	13.574	0.000	0.000	0.000	0.000
350	A	387	TRP	0	-0.066	-0.038	16.189	-1.039	-1.039	0.000	0.000	0.000	0.000
351	A	388	GLY	0	0.091	0.046	18.072	0.824	0.824	0.000	0.000	0.000	0.000
352	A	389	PHE	0	-0.017	-0.021	15.169	-1.343	-1.343	0.000	0.000	0.000	0.000
353	A	391	PRO	0	0.009	0.008	19.860	-0.215	-0.215	0.000	0.000	0.000	0.000
354	A	392	ASP	-1	-0.850	-0.917	21.003	-13.694	-13.694	0.000	0.000	0.000	0.000
355	A	393	GLN	0	-0.028	-0.027	22.308	0.658	0.658	0.000	0.000	0.000	0.000
356	A	394	GLY	0	0.045	0.030	24.795	0.537	0.537	0.000	0.000	0.000	0.000
357	A	395	TYR	0	-0.104	-0.083	25.293	0.060	0.060	0.000	0.000	0.000	0.000
358	A	396	SER	0	-0.014	-0.033	30.038	0.343	0.343	0.000	0.000	0.000	0.000
359	A	397	LEU	0	0.057	0.032	32.986	0.154	0.154	0.000	0.000	0.000	0.000
360	A	398	PHE	0	-0.027	-0.009	35.794	0.164	0.164	0.000	0.000	0.000	0.000
361	A	399	LEU	0	-0.002	0.003	33.553	0.139	0.139	0.000	0.000	0.000	0.000
362	A	400	VAL	0	0.025	0.009	33.118	0.140	0.140	0.000	0.000	0.000	0.000
363	A	401	ALA	0	0.032	0.018	36.327	0.158	0.158	0.000	0.000	0.000	0.000
364	A	402	ALA	0	0.017	0.014	39.813	0.181	0.181	0.000	0.000	0.000	0.000
365	A	403	HIS	1	0.844	0.910	36.639	8.626	8.626	0.000	0.000	0.000	0.000
366	A	404	GLN	0	0.021	-0.051	37.107	0.295	0.295	0.000	0.000	0.000	0.000
367	A	405	PHE	0	0.023	-0.008	41.178	0.154	0.154	0.000	0.000	0.000	0.000
368	A	406	GLY	0	0.048	0.021	43.445	0.179	0.179	0.000	0.000	0.000	0.000
369	A	407	HIS	0	0.000	-0.015	40.650	-0.057	-0.057	0.000	0.000	0.000	0.000
370	A	408	ALA	0	0.031	0.034	44.710	0.167	0.167	0.000	0.000	0.000	0.000
371	A	409	MET	0	-0.041	0.002	47.154	0.196	0.196	0.000	0.000	0.000	0.000
372	A	410	GLY	0	0.010	-0.002	48.145	0.171	0.171	0.000	0.000	0.000	0.000
373	A	411	LEU	0	-0.075	-0.017	45.346	0.038	0.038	0.000	0.000	0.000	0.000
374	A	412	GLU	-1	-0.883	-0.966	43.560	-7.380	-7.380	0.000	0.000	0.000	0.000
375	A	413	HIS	1	0.688	0.792	36.972	8.368	8.368	0.000	0.000	0.000	0.000
376	A	414	SER	0	-0.013	-0.021	40.109	0.052	0.052	0.000	0.000	0.000	0.000
377	A	415	GLN	0	0.003	-0.024	38.324	-0.240	-0.240	0.000	0.000	0.000	0.000
378	A	416	ASP	-1	-0.866	-0.915	37.920	-8.264	-8.264	0.000	0.000	0.000	0.000
379	A	417	PRO	0	-0.032	-0.039	33.362	-0.056	-0.056	0.000	0.000	0.000	0.000
380	A	418	GLY	0	-0.014	0.002	34.645	-0.230	-0.230	0.000	0.000	0.000	0.000
381	A	419	ALA	0	-0.067	-0.032	36.967	0.142	0.142	0.000	0.000	0.000	0.000
382	A	420	LEU	0	-0.037	-0.018	37.706	-0.226	-0.226	0.000	0.000	0.000	0.000
383	A	421	MET	0	-0.016	-0.004	38.406	-0.122	-0.122	0.000	0.000	0.000	0.000
384	A	422	ALA	0	-0.013	0.022	35.398	0.018	0.018	0.000	0.000	0.000	0.000
385	A	423	PRO	0	-0.019	-0.007	33.856	-0.093	-0.093	0.000	0.000	0.000	0.000
386	A	424	ILE	0	-0.035	-0.012	28.718	-0.147	-0.147	0.000	0.000	0.000	0.000
387	A	425	TYR	0	0.062	0.047	27.921	0.408	0.408	0.000	0.000	0.000	0.000
388	A	426	THR	0	-0.032	-0.035	29.085	-0.456	-0.456	0.000	0.000	0.000	0.000
389	A	427	TYR	0	-0.055	-0.034	28.960	0.398	0.398	0.000	0.000	0.000	0.000
390	A	428	THR	0	-0.017	-0.010	30.783	-0.075	-0.075	0.000	0.000	0.000	0.000
391	A	429	LYS	1	0.794	0.885	31.234	10.144	10.144	0.000	0.000	0.000	0.000
392	A	430	ASN	0	-0.008	-0.003	34.153	0.118	0.118	0.000	0.000	0.000	0.000
393	A	431	PHE	0	0.045	0.014	37.479	0.033	0.033	0.000	0.000	0.000	0.000
394	A	432	ARG	1	0.900	0.948	38.776	7.501	7.501	0.000	0.000	0.000	0.000
395	A	433	LEU	0	0.024	0.036	40.936	-0.152	-0.152	0.000	0.000	0.000	0.000
396	A	434	SER	0	-0.005	-0.001	40.900	0.159	0.159	0.000	0.000	0.000	0.000
397	A	435	GLN	0	-0.031	-0.029	42.826	0.077	0.077	0.000	0.000	0.000	0.000
398	A	436	ASP	-1	-0.876	-0.912	43.274	-7.152	-7.152	0.000	0.000	0.000	0.000
399	A	437	ASP	-1	-0.699	-0.849	42.010	-7.610	-7.610	0.000	0.000	0.000	0.000
400	A	438	ILE	0	-0.012	-0.004	45.137	0.141	0.141	0.000	0.000	0.000	0.000
401	A	439	LYS	1	0.936	0.971	48.373	6.589	6.589	0.000	0.000	0.000	0.000
402	A	440	GLY	0	0.007	0.007	48.011	0.134	0.134	0.000	0.000	0.000	0.000
403	A	441	ILE	0	0.007	0.003	48.584	0.107	0.107	0.000	0.000	0.000	0.000
404	A	442	GLN	0	-0.034	-0.029	50.352	0.161	0.161	0.000	0.000	0.000	0.000
405	A	443	GLU	-1	-1.008	-1.006	51.929	-6.043	-6.043	0.000	0.000	0.000	0.000
406	A	444	LEU	0	-0.073	-0.013	51.060	0.114	0.114	0.000	0.000	0.000	0.000
407	A	445	TYR	0	-0.062	-0.072	51.871	0.152	0.152	0.000	0.000	0.000	0.000
408	A	446	GLY	0	-0.001	0.016	56.128	0.112	0.112	0.000	0.000	0.000	0.000
409	A	447	ALA	0	0.012	-0.008	55.298	-0.113	-0.113	0.000	0.000	0.000	0.000
410	A	448	SER	0	-0.024	-0.007	55.727	0.063	0.063	0.000	0.000	0.000	0.000
411	A	449	PRO	0	-0.070	-0.045	57.291	0.018	0.018	0.000	0.000	0.000	0.000
412	A	450	ASP	-1	-0.924	-0.950	61.123	-5.126	-5.126	0.000	0.000	0.000	0.000
413	A	451	ILE	0	-0.105	-0.056	62.670	0.077	0.077	0.000	0.000	0.000	0.000
414	A	452	ASP	-2	-1.909	-1.940	64.854	-9.615	-9.615	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:SER)