FMO DATABASE

FMODB ID: L77L9

Calculation Name: 3IHM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IHM

Chain ID: A

ChEMBL ID:

UniProt ID: O33471

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	408
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7349374.298727
FMO2-HF: Nuclear repulsion	7189307.406103
FMO2-HF: Total energy	-160066.892625
FMO2-MP2: Total energy	-160535.195065

3D Structure

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-224.081	-218.46	9.375	-6.734	-8.261	-0.065

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.947 / q_NPA : 0.969

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	5	ILE	0	0.007	0.015	3.483	1.842	4.238	0.056	-1.125	-1.327	0.002
4	A	6	GLY	0	0.035	0.028	6.322	0.386	0.386	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.018	-0.015	9.936	0.654	0.654	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.040	0.021	12.833	0.516	0.516	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.040	0.004	16.197	0.718	0.718	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.055	0.012	16.976	-0.729	-0.729	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.010	0.013	18.955	0.141	0.141	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.014	-0.014	19.630	-0.504	-0.504	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.003	0.011	18.137	-0.395	-0.395	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.076	0.028	15.149	-0.696	-0.696	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.028	-0.007	14.502	-1.134	-1.134	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.035	0.027	15.596	-0.709	-0.709	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.014	0.025	10.122	-0.655	-0.655	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.026	0.006	10.968	-1.460	-1.460	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.006	0.001	11.129	-1.633	-1.633	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.049	0.033	10.163	-1.103	-1.103	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.023	-0.006	6.164	-1.572	-1.572	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.777	0.864	7.402	29.694	29.694	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.054	-0.035	9.742	-1.215	-1.215	0.000	0.000	0.000	0.000
22	A	24	HIS	1	0.772	0.873	7.653	26.444	26.444	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.862	-0.907	6.256	-45.499	-45.499	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.020	0.013	2.587	-13.519	-12.584	1.072	-0.555	-1.451	-0.002
25	A	27	ASP	-1	-0.844	-0.908	3.780	-27.449	-26.670	0.002	-0.271	-0.509	0.001
26	A	28	VAL	0	0.026	0.011	5.743	1.352	1.352	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.024	-0.016	8.733	0.596	0.596	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.004	0.003	11.699	0.220	0.220	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.020	0.006	12.806	0.615	0.615	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.035	-0.031	17.419	0.408	0.408	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.793	-0.893	20.744	-10.534	-10.534	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.792	0.901	23.873	10.840	10.840	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.919	0.938	23.788	10.538	10.538	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.011	-0.020	23.020	0.454	0.454	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.832	-0.927	25.735	-10.789	-10.789	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.787	-0.871	27.973	-10.315	-10.315	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.036	-0.039	23.376	0.330	0.330	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.032	-0.018	29.959	0.319	0.319	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.034	0.028	33.204	0.265	0.265	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.078	-0.022	29.575	0.134	0.134	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.842	0.912	34.253	7.525	7.525	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.033	-0.002	34.248	-0.296	-0.296	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.008	-0.003	28.570	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.009	-0.026	29.016	0.343	0.343	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.063	0.038	30.569	-0.213	-0.213	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.060	-0.014	28.614	0.132	0.132	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.034	0.016	30.232	-0.227	-0.227	0.000	0.000	0.000	0.000
48	A	50	HIS	1	0.757	0.864	24.543	10.880	10.880	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.059	0.008	27.557	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.067	0.036	28.124	-0.330	-0.330	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.006	-0.009	25.367	-0.335	-0.335	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.053	-0.047	23.352	-0.712	-0.712	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.010	0.002	23.531	-0.474	-0.474	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.002	0.009	23.838	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.908	0.952	18.987	12.420	12.420	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.695	-0.801	20.119	-12.177	-12.177	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.000	-0.002	21.952	-0.229	-0.229	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.025	-0.002	19.174	-0.322	-0.322	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.047	-0.015	15.244	-0.879	-0.879	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.907	-0.940	18.068	-14.926	-14.926	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.013	0.003	20.015	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.016	-0.001	22.088	0.470	0.470	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.911	-0.953	25.520	-10.727	-10.727	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.007	-0.002	27.274	0.220	0.220	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.049	0.026	30.291	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.005	-0.006	30.851	0.136	0.136	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.906	-0.963	33.108	-8.985	-8.985	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.958	-0.962	35.586	-8.073	-8.073	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.025	-0.011	33.634	0.183	0.183	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.025	-0.013	34.653	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.055	-0.023	34.387	0.270	0.270	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.031	0.000	36.553	-0.225	-0.225	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.063	0.034	38.974	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	76	HIS	1	0.788	0.904	36.568	7.698	7.698	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.069	0.031	41.652	0.113	0.113	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.030	-0.031	40.993	-0.205	-0.205	0.000	0.000	0.000	0.000
77	A	79	TYR	0	-0.017	-0.017	46.396	0.186	0.186	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.009	0.012	48.432	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.037	0.019	50.799	0.113	0.113	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.015	-0.012	53.713	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	83	PRO	0	-0.037	-0.031	57.016	0.017	0.017	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.013	-0.001	58.880	0.033	0.033	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.019	0.004	54.786	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.018	0.016	51.626	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.792	0.834	51.201	5.575	5.575	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.023	0.021	45.879	0.077	0.077	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.058	-0.070	43.058	-0.058	-0.058	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.030	0.027	43.332	0.099	0.099	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.791	-0.870	40.803	-7.128	-7.128	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.072	-0.032	34.652	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.821	0.893	35.287	8.085	8.085	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.004	-0.003	32.349	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.006	0.016	33.618	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.020	-0.004	31.693	-0.387	-0.387	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.834	0.890	26.573	10.771	10.771	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.028	-0.013	31.252	-0.198	-0.198	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.018	0.017	29.974	0.179	0.179	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.718	-0.820	30.891	-9.046	-9.046	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.040	0.020	26.381	-0.489	-0.489	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.735	0.830	28.130	8.077	8.077	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.002	0.005	29.875	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.021	-0.060	23.394	-0.501	-0.501	0.000	0.000	0.000	0.000
103	A	105	GLN	0	0.007	-0.004	22.960	-0.859	-0.859	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.012	0.013	23.151	-0.605	-0.605	0.000	0.000	0.000	0.000
105	A	107	MET	0	0.004	0.031	24.016	-0.584	-0.584	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.014	-0.004	20.053	-0.587	-0.587	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.067	-0.014	19.348	-0.541	-0.541	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.841	0.897	19.379	11.789	11.789	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.028	0.020	19.897	-0.445	-0.445	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.023	-0.008	12.673	-0.872	-0.872	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.821	-0.891	15.508	-15.419	-15.419	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.048	-0.022	16.839	-0.699	-0.699	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.804	0.895	14.360	16.154	16.154	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.009	0.013	12.387	-1.980	-1.980	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.006	-0.006	11.439	-2.056	-2.056	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.786	0.883	8.405	30.558	30.558	0.000	0.000	0.000	0.000
117	A	119	PHE	0	0.022	0.007	13.903	-0.183	-0.183	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.015	-0.004	16.060	0.129	0.129	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.072	-0.055	17.925	0.385	0.385	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.851	-0.912	21.041	-11.945	-11.945	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.102	-0.051	21.794	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.011	-0.014	18.068	-0.433	-0.433	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.036	-0.024	21.305	0.485	0.485	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.019	-0.029	21.181	-0.520	-0.520	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.891	-0.957	21.076	-11.188	-11.188	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.814	-0.890	19.203	-12.854	-12.854	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.030	-0.019	16.556	-0.879	-0.879	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.760	-0.866	15.413	-13.855	-13.855	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.067	0.045	15.385	-0.767	-0.767	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.001	-0.012	13.749	-1.155	-1.155	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.037	-0.034	11.342	-1.536	-1.536	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.876	-0.921	10.347	-17.953	-17.953	0.000	0.000	0.000	0.000
133	A	135	GLN	0	-0.053	-0.018	10.794	-1.074	-1.074	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.038	0.002	7.026	-2.156	-2.156	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.811	-0.906	1.959	-61.732	-61.495	8.181	-4.405	-4.014	-0.063
136	A	138	LEU	0	-0.001	-0.005	4.878	2.348	2.443	-0.001	-0.004	-0.090	0.000
137	A	139	LEU	0	-0.025	0.000	7.011	-0.824	-0.824	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.004	0.001	10.264	0.703	0.703	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.010	0.012	12.527	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	CYS	0	-0.035	-0.016	16.217	0.175	0.175	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.022	-0.003	18.623	0.764	0.764	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.058	0.026	21.596	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.839	0.923	24.519	11.085	11.085	0.000	0.000	0.000	0.000
144	A	146	TYR	0	0.061	0.005	23.022	-0.239	-0.239	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.008	0.003	26.008	0.013	0.013	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.064	0.040	19.872	0.097	0.097	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.041	0.014	22.725	-0.181	-0.181	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.856	0.919	24.439	9.293	9.293	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.003	0.013	19.739	0.217	0.217	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.004	0.019	17.045	-0.209	-0.209	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.899	-0.943	22.698	-9.407	-9.407	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.828	0.909	25.774	8.343	8.343	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.049	0.022	24.805	0.440	0.440	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.032	-0.016	29.120	0.200	0.200	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.861	-0.931	30.271	-8.766	-8.766	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.036	-0.024	28.596	0.288	0.288	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.054	-0.033	30.504	-0.169	-0.169	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.011	0.009	32.963	0.083	0.083	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.017	0.000	35.724	0.199	0.199	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.854	-0.922	35.552	-7.290	-7.290	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.870	0.917	37.361	6.821	6.821	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.009	0.005	37.794	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	165	GLN	0	0.003	0.006	38.624	0.265	0.265	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.778	0.869	40.604	7.037	7.037	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.002	0.027	40.957	-0.156	-0.156	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.035	-0.017	36.628	0.059	0.059	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.041	-0.030	40.908	0.027	0.027	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.007	0.010	36.807	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.053	0.018	39.956	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.046	-0.008	36.142	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.012	-0.013	40.540	0.083	0.083	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.844	0.909	43.613	6.348	6.348	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.047	0.028	46.259	0.075	0.075	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.052	-0.022	45.803	0.134	0.134	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.871	0.955	46.998	5.744	5.744	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.788	-0.888	43.393	-7.149	-7.149	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.006	-0.001	46.176	0.167	0.167	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.038	-0.034	47.392	-0.051	-0.051	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.005	0.023	43.142	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.861	0.911	39.270	7.542	7.542	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.024	-0.021	40.537	-0.176	-0.176	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.011	0.005	37.407	0.040	0.040	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.018	-0.018	40.713	0.143	0.143	0.000	0.000	0.000	0.000
184	A	186	MET	0	-0.068	-0.022	37.426	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.006	-0.022	43.258	0.163	0.163	0.000	0.000	0.000	0.000
186	A	188	PHE	0	0.004	-0.009	45.753	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.013	-0.006	47.733	0.158	0.158	0.000	0.000	0.000	0.000
188	A	190	PRO	0	0.000	-0.013	50.243	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.005	0.014	50.302	0.105	0.105	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.017	0.000	50.492	0.011	0.011	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.043	0.018	46.511	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.784	-0.872	42.858	-6.671	-6.671	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.008	-0.001	43.301	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.031	-0.007	38.145	0.026	0.026	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.744	-0.825	40.457	-6.826	-6.826	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.031	-0.032	35.324	-0.100	-0.100	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.013	0.016	38.793	0.007	0.007	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.025	-0.021	35.047	-0.231	-0.231	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.016	0.029	32.789	0.189	0.189	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.043	-0.055	34.811	-0.183	-0.183	0.000	0.000	0.000	0.000
201	A	203	PHE	0	-0.012	-0.016	34.091	0.013	0.013	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.038	-0.017	37.617	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.025	0.023	39.130	0.165	0.165	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.027	-0.007	37.435	-0.224	-0.224	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.010	0.000	39.040	0.142	0.142	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.040	0.013	40.657	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.013	0.013	37.568	0.091	0.091	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.007	0.001	39.680	0.067	0.067	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.003	-0.011	37.032	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.015	0.013	40.190	0.076	0.076	0.000	0.000	0.000	0.000
211	A	213	GLH	0	-0.069	-0.086	38.023	-0.183	-0.183	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.035	0.018	42.628	0.163	0.163	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.061	-0.049	45.112	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.000	0.010	43.564	0.078	0.078	0.000	0.000	0.000	0.000
215	A	217	GLY	0	-0.024	-0.007	47.783	0.057	0.057	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.046	-0.025	49.474	0.116	0.116	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.802	-0.878	52.218	-5.440	-5.440	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.023	0.009	48.607	0.014	0.014	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.827	-0.900	47.409	-6.282	-6.282	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.018	0.006	48.293	-0.096	-0.096	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.038	0.025	47.516	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.028	0.003	44.087	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.088	-0.055	45.132	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.028	-0.018	47.862	0.016	0.016	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.926	0.973	44.690	6.439	6.439	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.004	-0.035	46.363	0.083	0.083	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.843	-0.926	45.097	-6.730	-6.730	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.937	-0.951	48.525	-6.027	-6.027	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.874	-0.952	51.727	-5.408	-5.408	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.012	0.015	50.422	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.829	0.908	51.842	5.570	5.570	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.036	0.013	54.999	0.009	0.009	0.000	0.000	0.000	0.000
233	A	235	PHE	0	-0.019	-0.009	46.577	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.027	-0.006	48.935	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.785	-0.883	52.227	-5.428	-5.428	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.033	-0.007	52.458	0.053	0.053	0.000	0.000	0.000	0.000
237	A	239	MET	0	-0.009	-0.006	46.318	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.019	-0.001	51.637	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.845	-0.901	54.208	-5.339	-5.339	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.772	0.862	51.743	5.525	5.525	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.037	0.005	47.879	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	244	GLY	0	-0.011	-0.011	51.911	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.752	0.870	55.340	5.369	5.369	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.045	-0.017	51.409	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	247	HIS	0	0.022	0.033	47.581	-0.059	-0.059	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.041	0.028	51.075	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.009	0.004	49.556	0.005	0.005	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.009	-0.007	46.661	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.036	0.018	49.587	0.015	0.015	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.789	-0.862	52.640	-5.574	-5.574	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.679	0.801	46.631	6.474	6.474	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.014	0.006	49.786	-0.056	-0.056	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.853	-0.914	52.094	-5.470	-5.470	0.000	0.000	0.000	0.000
254	A	256	PRO	0	-0.019	-0.035	53.470	-0.074	-0.074	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.058	-0.023	55.580	0.018	0.018	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.872	-0.947	49.092	-6.316	-6.316	0.000	0.000	0.000	0.000
257	A	259	PHE	0	-0.071	-0.032	47.942	-0.136	-0.136	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.720	-0.837	48.778	-6.300	-6.300	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.023	-0.004	42.946	-0.104	-0.104	0.000	0.000	0.000	0.000
260	A	262	ALA	0	-0.029	-0.012	41.020	0.081	0.081	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.040	-0.010	39.800	0.139	0.139	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.019	-0.005	41.206	0.071	0.071	0.000	0.000	0.000	0.000
263	A	265	SER	0	0.034	-0.002	42.982	-0.103	-0.103	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.002	0.004	38.212	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.781	-0.881	38.734	-7.913	-7.913	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.042	0.006	39.916	0.051	0.051	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.033	-0.008	34.551	-0.073	-0.073	0.000	0.000	0.000	0.000
268	A	270	GLN	0	-0.037	-0.043	39.129	0.053	0.053	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.014	0.007	39.413	-0.114	-0.114	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.002	-0.004	37.979	0.159	0.159	0.000	0.000	0.000	0.000
271	A	273	VAL	0	0.011	0.008	32.149	-0.161	-0.161	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.022	-0.015	33.414	0.223	0.223	0.000	0.000	0.000	0.000
273	A	275	PRO	0	-0.018	-0.009	31.932	-0.239	-0.239	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.053	-0.039	29.370	0.190	0.190	0.000	0.000	0.000	0.000
275	A	277	PHE	0	0.026	0.026	24.317	-0.310	-0.310	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.816	0.898	24.003	10.400	10.400	0.000	0.000	0.000	0.000
277	A	279	ASP	-1	-0.795	-0.873	21.905	-11.461	-11.461	0.000	0.000	0.000	0.000
278	A	280	GLY	0	-0.021	-0.012	19.042	-0.191	-0.191	0.000	0.000	0.000	0.000
279	A	281	HIS	0	-0.050	-0.035	16.257	-1.262	-1.262	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.043	0.027	16.679	0.721	0.721	0.000	0.000	0.000	0.000
281	A	283	THR	0	-0.004	-0.011	16.438	-0.985	-0.985	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.019	0.014	15.706	0.660	0.660	0.000	0.000	0.000	0.000
283	A	285	ASN	0	-0.062	-0.050	18.716	0.378	0.378	0.000	0.000	0.000	0.000
284	A	286	ASN	0	-0.061	-0.047	14.997	0.365	0.365	0.000	0.000	0.000	0.000
285	A	287	GLY	0	-0.016	-0.001	17.321	-0.385	-0.385	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.815	0.909	8.792	22.420	22.420	0.000	0.000	0.000	0.000
287	A	289	THR	0	-0.031	-0.006	12.795	0.698	0.698	0.000	0.000	0.000	0.000
288	A	290	ILE	0	-0.043	-0.013	11.963	-1.218	-1.218	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.005	-0.004	11.888	0.656	0.656	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.054	0.036	14.190	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.031	-0.020	14.367	0.028	0.028	0.000	0.000	0.000	0.000
292	A	294	GLY	0	0.016	-0.005	17.641	0.200	0.200	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.857	-0.928	20.855	-10.187	-10.187	0.000	0.000	0.000	0.000
294	A	296	ILE	0	-0.044	-0.002	19.345	0.323	0.323	0.000	0.000	0.000	0.000
295	A	297	GLN	0	0.004	-0.015	20.081	-0.401	-0.401	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.029	-0.011	22.494	0.230	0.230	0.000	0.000	0.000	0.000
297	A	299	THR	0	-0.015	0.012	25.479	0.040	0.040	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.026	-0.019	28.015	0.242	0.242	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.801	-0.877	30.594	-7.877	-7.877	0.000	0.000	0.000	0.000
300	A	302	PRO	0	0.008	-0.013	33.240	-0.111	-0.111	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.019	0.033	34.267	-0.076	-0.076	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.018	0.008	34.352	0.103	0.103	0.000	0.000	0.000	0.000
303	A	305	GLY	0	-0.014	-0.003	32.626	-0.154	-0.154	0.000	0.000	0.000	0.000
304	A	306	GLN	0	0.003	-0.016	28.932	-0.555	-0.555	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.062	0.035	26.935	-0.350	-0.350	0.000	0.000	0.000	0.000
306	A	308	ALA	0	0.000	-0.007	24.677	-0.415	-0.415	0.000	0.000	0.000	0.000
307	A	309	ASN	0	0.005	0.025	23.732	-0.703	-0.703	0.000	0.000	0.000	0.000
308	A	310	MET	0	-0.029	0.000	23.577	-0.414	-0.414	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.007	0.005	20.718	-0.489	-0.489	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.022	-0.012	19.196	-0.570	-0.570	0.000	0.000	0.000	0.000
311	A	313	TYR	0	-0.056	-0.037	18.781	-0.521	-0.521	0.000	0.000	0.000	0.000
312	A	314	ALA	0	0.030	0.004	18.047	-0.544	-0.544	0.000	0.000	0.000	0.000
313	A	315	ALA	0	-0.006	0.002	15.034	-0.714	-0.714	0.000	0.000	0.000	0.000
314	A	316	TRP	0	-0.015	-0.014	13.813	-1.058	-1.058	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.035	-0.013	13.893	-0.891	-0.891	0.000	0.000	0.000	0.000
316	A	318	LEU	0	0.021	0.004	10.608	-0.700	-0.700	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.024	0.001	9.752	-1.365	-1.365	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.823	-0.887	9.162	-18.829	-18.829	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.810	-0.907	9.820	-19.307	-19.307	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.008	-0.018	4.603	-1.015	-0.914	-0.001	-0.010	-0.090	0.000
321	A	323	LEU	0	-0.056	-0.018	4.849	-3.751	-3.594	-0.001	-0.004	-0.152	0.000
322	A	324	ALA	0	-0.045	-0.012	6.779	-1.066	-1.066	0.000	0.000	0.000	0.000
323	A	325	HIS	0	-0.057	-0.023	7.636	0.939	0.939	0.000	0.000	0.000	0.000
324	A	326	SER	0	-0.018	-0.014	4.980	-1.565	-1.565	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.028	-0.014	6.046	-1.018	-1.018	0.000	0.000	0.000	0.000
326	A	328	TYR	0	-0.040	-0.026	3.222	-1.229	-0.308	0.067	-0.360	-0.628	-0.003
327	A	329	ASP	-1	-0.753	-0.884	9.110	-16.695	-16.695	0.000	0.000	0.000	0.000
328	A	330	LEU	0	0.050	0.029	12.861	0.103	0.103	0.000	0.000	0.000	0.000
329	A	331	ARG	1	0.873	0.926	15.020	14.078	14.078	0.000	0.000	0.000	0.000
330	A	332	PHE	0	-0.001	0.006	9.196	0.094	0.094	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.049	0.014	12.730	0.209	0.209	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.860	-0.920	15.063	-12.735	-12.735	0.000	0.000	0.000	0.000
333	A	335	HIS	0	-0.124	-0.055	14.075	0.837	0.837	0.000	0.000	0.000	0.000
334	A	336	LEU	0	0.055	0.030	13.181	0.271	0.271	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.755	-0.854	15.368	-13.219	-13.219	0.000	0.000	0.000	0.000
336	A	338	ARG	1	0.836	0.916	17.956	14.281	14.281	0.000	0.000	0.000	0.000
337	A	339	ARG	1	0.770	0.870	14.557	16.546	16.546	0.000	0.000	0.000	0.000
338	A	340	ARG	1	0.712	0.818	16.865	14.335	14.335	0.000	0.000	0.000	0.000
339	A	341	GLN	0	0.036	0.013	20.165	0.561	0.561	0.000	0.000	0.000	0.000
340	A	342	ASP	-1	-0.800	-0.879	22.891	-9.343	-9.343	0.000	0.000	0.000	0.000
341	A	343	ARG	1	0.840	0.898	23.844	11.281	11.281	0.000	0.000	0.000	0.000
342	A	344	VAL	0	0.040	0.008	22.077	0.322	0.322	0.000	0.000	0.000	0.000
343	A	345	LEU	0	0.009	0.019	25.468	0.317	0.317	0.000	0.000	0.000	0.000
344	A	346	CYS	0	-0.092	-0.015	27.853	0.487	0.487	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.018	0.000	28.405	0.316	0.316	0.000	0.000	0.000	0.000
346	A	348	THR	0	-0.006	0.008	28.302	0.257	0.257	0.000	0.000	0.000	0.000
347	A	349	ARG	1	0.847	0.896	30.008	9.364	9.364	0.000	0.000	0.000	0.000
348	A	350	TRP	0	0.043	0.018	33.006	0.135	0.135	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.018	-0.009	32.935	0.260	0.260	0.000	0.000	0.000	0.000
350	A	352	ASN	0	0.021	-0.001	33.420	0.231	0.231	0.000	0.000	0.000	0.000
351	A	353	PHE	0	-0.003	0.013	36.873	0.205	0.205	0.000	0.000	0.000	0.000
352	A	354	THR	0	0.011	-0.014	38.297	0.229	0.229	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.018	-0.003	37.031	0.173	0.173	0.000	0.000	0.000	0.000
354	A	356	SER	0	0.003	-0.009	40.706	0.191	0.191	0.000	0.000	0.000	0.000
355	A	357	ALA	0	-0.005	-0.003	42.983	0.183	0.183	0.000	0.000	0.000	0.000
356	A	358	LEU	0	-0.008	-0.007	42.296	0.158	0.158	0.000	0.000	0.000	0.000
357	A	359	SER	0	-0.028	-0.017	45.352	0.077	0.077	0.000	0.000	0.000	0.000
358	A	360	ALA	0	-0.052	-0.026	47.242	0.117	0.117	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.061	-0.021	48.568	0.109	0.109	0.000	0.000	0.000	0.000
360	A	362	PRO	0	0.030	0.027	46.663	0.113	0.113	0.000	0.000	0.000	0.000
361	A	363	PRO	0	0.010	0.008	49.927	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	364	GLU	-1	-0.856	-0.951	46.850	-6.198	-6.198	0.000	0.000	0.000	0.000
363	A	365	PHE	0	0.047	0.021	43.258	-0.075	-0.075	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.004	0.004	47.658	-0.025	-0.025	0.000	0.000	0.000	0.000
365	A	367	ALA	0	-0.001	0.001	50.976	0.020	0.020	0.000	0.000	0.000	0.000
366	A	368	PHE	0	0.024	-0.007	42.909	0.005	0.005	0.000	0.000	0.000	0.000
367	A	369	LEU	0	0.010	0.002	46.025	-0.020	-0.020	0.000	0.000	0.000	0.000
368	A	370	GLN	0	-0.038	-0.018	48.930	0.025	0.025	0.000	0.000	0.000	0.000
369	A	371	ILE	0	0.004	0.014	49.624	0.048	0.048	0.000	0.000	0.000	0.000
370	A	372	LEU	0	0.014	0.005	44.189	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	373	SER	0	-0.098	-0.056	48.145	0.018	0.018	0.000	0.000	0.000	0.000
372	A	374	GLN	0	-0.078	-0.051	50.778	0.139	0.139	0.000	0.000	0.000	0.000
373	A	375	SER	0	-0.020	-0.004	48.784	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.812	0.871	44.581	6.603	6.603	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.829	-0.905	45.584	-6.372	-6.372	0.000	0.000	0.000	0.000
376	A	378	MET	0	-0.011	0.011	44.005	-0.152	-0.152	0.000	0.000	0.000	0.000
377	A	379	ALA	0	0.031	0.013	43.191	-0.190	-0.190	0.000	0.000	0.000	0.000
378	A	380	ASP	-1	-0.786	-0.869	41.568	-7.120	-7.120	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.869	-0.903	39.023	-7.649	-7.649	0.000	0.000	0.000	0.000
380	A	382	PHE	0	0.008	-0.004	38.316	-0.263	-0.263	0.000	0.000	0.000	0.000
381	A	383	THR	0	0.019	0.005	38.038	-0.171	-0.171	0.000	0.000	0.000	0.000
382	A	384	ASP	-1	-0.767	-0.873	35.056	-8.789	-8.789	0.000	0.000	0.000	0.000
383	A	385	ASN	0	-0.016	-0.007	33.943	-0.503	-0.503	0.000	0.000	0.000	0.000
384	A	386	PHE	0	0.002	0.004	33.415	-0.178	-0.178	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.018	-0.017	29.818	-0.538	-0.538	0.000	0.000	0.000	0.000
386	A	388	TYR	0	-0.085	-0.037	28.781	-0.481	-0.481	0.000	0.000	0.000	0.000
387	A	389	PRO	0	0.047	0.018	28.627	0.252	0.252	0.000	0.000	0.000	0.000
388	A	390	GLU	-1	-0.721	-0.852	28.610	-9.798	-9.798	0.000	0.000	0.000	0.000
389	A	391	ARG	1	0.939	0.979	30.487	9.340	9.340	0.000	0.000	0.000	0.000
390	A	392	GLN	0	0.000	0.012	33.909	0.370	0.370	0.000	0.000	0.000	0.000
391	A	393	TRP	0	0.025	0.003	33.268	0.235	0.235	0.000	0.000	0.000	0.000
392	A	394	ASP	-1	-0.863	-0.908	34.525	-7.872	-7.872	0.000	0.000	0.000	0.000
393	A	395	ARG	1	0.769	0.874	36.258	7.490	7.490	0.000	0.000	0.000	0.000
394	A	396	PHE	0	-0.017	-0.029	37.931	0.172	0.172	0.000	0.000	0.000	0.000
395	A	397	SER	0	-0.047	-0.024	36.959	0.161	0.161	0.000	0.000	0.000	0.000
396	A	398	SER	0	-0.018	-0.030	39.013	0.058	0.058	0.000	0.000	0.000	0.000
397	A	399	PRO	0	0.045	0.009	42.717	0.003	0.003	0.000	0.000	0.000	0.000
398	A	400	GLU	-1	-0.890	-0.915	44.039	-6.598	-6.598	0.000	0.000	0.000	0.000
399	A	401	ARG	1	0.819	0.902	37.584	7.618	7.618	0.000	0.000	0.000	0.000
400	A	402	ILE	0	0.035	0.030	42.986	0.013	0.013	0.000	0.000	0.000	0.000
401	A	403	GLY	0	0.029	0.016	44.984	0.063	0.063	0.000	0.000	0.000	0.000
402	A	404	GLN	0	-0.016	-0.012	44.003	0.000	0.000	0.000	0.000	0.000	0.000
403	A	405	TRP	0	-0.011	-0.012	40.658	0.031	0.031	0.000	0.000	0.000	0.000
404	A	406	CYS	0	0.002	-0.004	45.427	0.045	0.045	0.000	0.000	0.000	0.000
405	A	407	SER	0	-0.101	-0.069	48.806	0.084	0.084	0.000	0.000	0.000	0.000
406	A	408	GLN	0	-0.032	-0.006	44.057	-0.075	-0.075	0.000	0.000	0.000	0.000
407	A	409	PHE	0	-0.007	-0.006	44.100	-0.077	-0.077	0.000	0.000	0.000	0.000
408	A	410	ALA	0	-0.039	0.001	49.710	0.090	0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)