FMO DATABASE

FMODB ID: 5NYZZ

Calculation Name: 2JJP- -Xray526

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe

ligand 3-letter code: HEM

PDB ID: 2JJP

Chain ID:

ChEMBL ID:

UniProt ID: P48635

Base Structure: X-ray

Registration Date: 2025-04-11

Reference: J. Mol. Graph. Model., 133, 108875 (2024)

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	AMBER15:AMBER14SB
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G
Fragmentation	Auto
Number of fragment	434
LigandResidueName	KN1
LigandFragmentNumber	398
LigandCharge	HM1=-2,KN1=0
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7425180.590465
FMO2-HF: Nuclear repulsion	7264771.984383
FMO2-HF: Total energy	-160408.606082
FMO2-MP2: Total energy	-160728.58918

3D Structure

Snapshot

Ligand structure

KN1

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.
-490.502	-657.917	885.600	-604.848	-113.350	0.023

Interactive mode: IFIE and PIEDA for fragment #398(:399:KN1)

Summations of interaction energy for fragment #398(:399:KN1)

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.
-490.502	-657.917	885.6	-604.848	-113.35	-0.023

Interaction energy analysis for fragmet #398(:399:KN1)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : 0.097

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.	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].
7	7	VAL	0	-0.045	-0.010	3.190	0.141	0.409	0.036	-0.049	-0.255	0.000
10	10	MET	0	-0.025	-0.001	3.616	-0.564	-0.313	0.004	-0.030	-0.225	0.000
38	38	HIS	0	-0.052	-0.014	3.347	-1.006	-0.751	0.007	-0.055	-0.207	0.000
71	71	GLY	0	0.012	0.009	6.377	-0.015	-0.029	-0.001	-0.010	0.025	0.000
72	72	MET	0	-0.005	0.013	2.393	0.661	2.202	1.869	-0.994	-2.417	-0.003
73	73	ILE	0	-0.021	-0.025	2.797	0.193	-1.335	3.335	-0.290	-1.518	-0.001
74	74	HIS	0	0.005	0.016	2.546	-14.061	-11.096	10.072	-3.534	-9.503	-0.002
75	75	GLU	-1	-0.763	-0.815	4.536	-4.865	-4.223	0.009	-0.119	-0.532	0.001
155	155	LEU	0	-0.030	-0.005	3.511	-0.740	-0.120	0.059	-0.145	-0.534	0.000
158	158	ILE	0	-0.033	0.003	4.714	-0.202	-0.086	-0.001	-0.005	-0.110	0.000
160	160	MET	0	0.002	0.048	2.127	0.226	1.921	3.280	-1.149	-3.827	-0.001
161	161	ASP	-1	-0.676	-0.733	3.219	3.674	5.037	0.069	-0.497	-0.935	-0.002
162	162	ASP	-1	-0.806	-0.848	3.280	-8.058	-7.288	0.055	-0.373	-0.453	-0.003
163	163	PRO	0	-0.028	-0.012	2.658	-0.762	0.083	0.189	-0.204	-0.830	-0.002
164	164	THR	0	-0.062	-0.060	4.919	0.379	0.435	-0.001	-0.004	-0.051	0.000
168	168	LEU	0	-0.011	0.005	4.534	0.169	0.340	-0.001	-0.007	-0.163	0.000
220	220	PHE	0	0.005	0.003	4.032	0.102	0.535	0.015	-0.101	-0.347	0.000
221	221	SER	0	-0.021	-0.041	5.435	0.426	0.394	-0.001	-0.003	0.035	0.000
223	223	ALA	0	0.011	0.004	2.546	-0.243	-1.567	4.744	-1.326	-2.094	0.001
224	224	LEU	0	-0.023	-0.011	3.908	-1.623	-1.011	0.003	-0.126	-0.489	0.000
225	225	LEU	0	-0.002	0.004	5.399	-0.216	-0.171	-0.001	-0.005	-0.039	0.000
227	227	ALA	0	0.078	0.025	2.355	-0.138	-0.604	3.356	-1.179	-1.711	0.008
228	228	GLY	0	0.001	0.006	4.161	0.129	0.262	0.005	-0.075	-0.064	0.001
231	231	THR	0	0.023	-0.022	3.283	-1.670	-0.361	0.210	-0.490	-1.029	0.005
274	274	PHE	0	0.096	0.027	2.659	-5.471	-3.190	5.017	-1.769	-5.530	0.000
275	275	PRO	0	0.013	0.006	4.227	-0.446	-0.051	-0.001	-0.028	-0.366	0.000
276	276	GLN	0	0.026	0.006	2.216	-4.053	-1.332	4.287	-2.052	-4.957	-0.010
277	277	MET	0	-0.006	0.010	2.474	-3.397	-0.951	1.598	-1.433	-2.611	-0.016
278	278	GLN	0	0.014	0.006	2.510	-1.962	0.171	2.642	-1.171	-3.604	-0.006
279	279	ARG	1	0.781	0.863	4.319	5.325	5.505	-0.001	-0.013	-0.166	0.000
297	297	MET	0	0.037	0.028	5.875	-0.674	-0.589	-0.001	-0.015	-0.069	0.000
299	299	ASN	0	0.023	0.024	3.081	-3.617	-2.258	0.135	-0.707	-0.788	-0.006
301	301	TRP	0	0.030	-0.016	4.387	-0.836	-0.553	-0.001	-0.011	-0.272	0.000
339	398	merge: :PH	-3	-2.554	-2.554	2.086	-378.603	-566.461	791.915	-563.628	-40.429	0.010
377	377	GLN	0	0.037	0.018	2.198	-7.845	-7.331	5.828	-2.043	-4.298	0.025
378	378	ILE	0	0.016	0.025	2.076	-11.794	-7.772	6.700	-3.051	-7.670	-0.005
379	379	VAL	0	0.007	0.004	3.095	-0.762	-0.478	0.083	0.595	-0.962	-0.004
400	401	WAT	0	-0.009	-0.022	4.404	-0.646	-0.577	0.000	-0.018	-0.052	0.000
402	403	WAT	0	-0.035	-0.027	2.635	-1.772	-1.256	0.493	-0.450	-0.560	-0.003
403	404	WAT	0	-0.037	-0.031	3.766	0.672	0.767	0.001	-0.033	-0.063	0.000
405	406	WAT	0	-0.009	-0.011	2.785	-1.985	-1.358	0.085	-0.337	-0.375	-0.001
406	407	WAT	0	-0.046	-0.043	3.735	1.361	1.461	0.001	-0.027	-0.075	0.000
407	408	WAT	0	-0.017	-0.032	5.126	0.238	0.283	0.000	-0.002	-0.043	0.000
409	410	WAT	0	0.001	-0.018	2.562	-1.832	-1.767	1.568	-0.865	-0.768	-0.010
412	413	WAT	0	-0.016	-0.040	2.515	-2.416	-0.633	0.982	-1.414	-1.352	-0.015
413	414	WAT	0	0.003	-0.015	2.017	-0.086	-1.959	6.292	-2.368	-2.051	-0.005
418	419	WAT	0	-0.036	-0.045	2.428	-3.476	-2.009	1.623	-1.589	-1.501	-0.018
419	420	WAT	0	-0.009	-0.013	2.069	-2.373	-2.084	3.737	-2.195	-1.832	-0.003
421	422	WAT	0	-0.003	-0.020	1.874	-13.934	-19.872	14.484	-4.648	-3.897	0.010
426	427	WAT	0	-0.012	-0.018	1.791	-9.945	-14.667	10.805	-4.538	-1.546	0.031
429	430	WAT	0	-0.027	-0.031	3.181	-0.832	-0.562	0.016	-0.118	-0.168	0.000
431	432	WAT	0	0.017	0.026	3.896	-0.813	-0.735	0.000	-0.032	-0.046	0.000
432	433	WAT	0	-0.019	-0.021	3.822	-3.188	-3.045	0.001	-0.118	-0.026	0.001
1	1	ACE	0	0.081	0.013	15.644	0.001	0.001	0.000	0.000	0.000	0.000
2	2	THR	0	-0.075	-0.027	16.499	0.013	0.013	0.000	0.000	0.000	0.000
3	3	THR	0	0.005	0.013	14.171	-0.030	-0.030	0.000	0.000	0.000	0.000
4	4	ILE	0	-0.055	-0.033	13.034	0.057	0.057	0.000	0.000	0.000	0.000
5	5	ASP	-1	-0.783	-0.866	7.860	-2.009	-2.009	0.000	0.000	0.000	0.000
6	6	GLU	-1	-0.961	-0.995	8.309	-0.441	-0.441	0.000	0.000	0.000	0.000
8	8	PRO	0	0.034	0.040	5.510	0.771	0.771	0.000	0.000	0.000	0.000
9	9	GLY	0	0.058	0.045	6.611	-0.181	-0.181	0.000	0.000	0.000	0.000
11	11	ALA	0	-0.018	-0.019	7.796	-0.174	-0.174	0.000	0.000	0.000	0.000
12	12	ASP	-1	-0.961	-0.987	10.726	-0.157	-0.157	0.000	0.000	0.000	0.000
13	13	GLU	-1	-0.778	-0.861	11.240	-0.457	-0.457	0.000	0.000	0.000	0.000
14	14	THR	0	-0.047	-0.015	12.229	-0.151	-0.151	0.000	0.000	0.000	0.000
15	15	ALA	0	0.071	0.038	13.437	-0.089	-0.089	0.000	0.000	0.000	0.000
16	16	LEU	0	-0.023	-0.011	7.305	-0.191	-0.191	0.000	0.000	0.000	0.000
17	17	LEU	0	-0.024	-0.030	11.048	-0.274	-0.274	0.000	0.000	0.000	0.000
18	18	ASP	-1	-0.898	-0.935	13.480	-0.558	-0.558	0.000	0.000	0.000	0.000
19	19	TRP	0	-0.004	0.003	7.344	-0.134	-0.134	0.000	0.000	0.000	0.000
20	20	LEU	0	0.014	-0.010	8.600	-0.096	-0.096	0.000	0.000	0.000	0.000
21	21	GLY	0	-0.026	-0.008	12.454	-0.030	-0.030	0.000	0.000	0.000	0.000
22	22	THR	0	-0.050	-0.025	15.478	0.098	0.098	0.000	0.000	0.000	0.000
23	23	MET	0	-0.029	-0.010	11.014	0.163	0.163	0.000	0.000	0.000	0.000
24	24	ARG	1	0.910	0.951	14.211	1.229	1.229	0.000	0.000	0.000	0.000
25	25	GLU	-1	-0.942	-0.954	15.942	-0.654	-0.654	0.000	0.000	0.000	0.000
26	26	LYS	1	0.894	0.935	17.893	0.754	0.754	0.000	0.000	0.000	0.000
27	27	GLN	0	-0.061	-0.033	14.405	0.088	0.088	0.000	0.000	0.000	0.000
28	28	PRO	0	0.016	0.018	13.988	-0.199	-0.199	0.000	0.000	0.000	0.000
29	29	VAL	0	0.012	-0.016	13.246	-0.242	-0.242	0.000	0.000	0.000	0.000
30	30	TRP	0	0.006	0.013	6.366	0.183	0.183	0.000	0.000	0.000	0.000
31	31	GLN	0	-0.022	-0.024	10.379	-0.273	-0.273	0.000	0.000	0.000	0.000
32	32	ASP	-1	-0.743	-0.816	5.479	-4.776	-4.776	0.000	0.000	0.000	0.000
33	33	ARG	1	0.861	0.907	7.943	1.157	1.157	0.000	0.000	0.000	0.000
34	34	TYR	0	-0.115	-0.084	5.058	0.353	0.353	0.000	0.000	0.000	0.000
35	35	GLY	0	-0.002	0.020	8.637	-0.003	-0.003	0.000	0.000	0.000	0.000
36	36	VAL	0	-0.032	-0.017	5.549	-0.031	-0.031	0.000	0.000	0.000	0.000
37	37	TRP	0	0.012	-0.010	8.281	0.395	0.395	0.000	0.000	0.000	0.000
39	39	VAL	0	0.025	0.018	8.704	0.616	0.616	0.000	0.000	0.000	0.000
40	40	PHE	0	0.030	0.012	8.638	-0.300	-0.300	0.000	0.000	0.000	0.000
41	41	ARG	1	0.928	0.982	12.534	1.282	1.282	0.000	0.000	0.000	0.000
42	42	HIS	0	0.034	0.002	15.012	-0.287	-0.287	0.000	0.000	0.000	0.000
43	43	ALA	0	-0.002	0.006	15.887	-0.038	-0.038	0.000	0.000	0.000	0.000
44	44	ASP	-1	-0.870	-0.922	15.695	-1.397	-1.397	0.000	0.000	0.000	0.000
45	45	VAL	0	0.026	0.006	10.607	-0.170	-0.170	0.000	0.000	0.000	0.000
46	46	GLN	0	0.000	-0.009	12.076	-0.075	-0.075	0.000	0.000	0.000	0.000
47	47	THR	0	-0.091	-0.057	13.873	0.127	0.127	0.000	0.000	0.000	0.000
48	48	VAL	0	-0.016	-0.012	10.777	0.094	0.094	0.000	0.000	0.000	0.000
49	49	LEU	0	-0.026	0.004	7.046	-0.031	-0.031	0.000	0.000	0.000	0.000
50	50	ARG	1	0.895	0.955	10.382	1.182	1.182	0.000	0.000	0.000	0.000
51	51	ASP	-1	-0.915	-0.937	13.529	-1.000	-1.000	0.000	0.000	0.000	0.000
52	52	THR	0	0.048	0.019	11.227	-0.113	-0.113	0.000	0.000	0.000	0.000
53	53	ALA	0	-0.034	-0.005	13.766	0.110	0.110	0.000	0.000	0.000	0.000
54	54	THR	0	-0.067	-0.054	16.858	0.082	0.082	0.000	0.000	0.000	0.000
55	55	PHE	0	-0.001	-0.002	12.033	-0.078	-0.078	0.000	0.000	0.000	0.000
56	56	SER	0	-0.044	-0.044	11.878	0.109	0.109	0.000	0.000	0.000	0.000
57	57	SER	0	-0.002	-0.039	6.588	-0.529	-0.529	0.000	0.000	0.000	0.000
58	58	ASP	-1	-0.816	-0.870	6.978	-2.858	-2.858	0.000	0.000	0.000	0.000
59	59	PRO	0	-0.032	0.000	5.892	-0.035	-0.035	0.000	0.000	0.000	0.000
60	60	THR	0	-0.041	-0.027	8.718	0.307	0.307	0.000	0.000	0.000	0.000
61	61	ARG	1	0.884	0.934	11.824	1.600	1.600	0.000	0.000	0.000	0.000
62	62	VAL	0	0.025	0.014	12.132	0.153	0.153	0.000	0.000	0.000	0.000
63	63	ILE	0	-0.039	0.002	12.448	0.100	0.100	0.000	0.000	0.000	0.000
64	64	GLU	-1	-0.920	-0.973	15.255	-0.696	-0.696	0.000	0.000	0.000	0.000
65	65	GLY	0	-0.081	-0.032	16.992	0.122	0.122	0.000	0.000	0.000	0.000
66	66	ALA	0	-0.001	0.000	14.862	-0.065	-0.065	0.000	0.000	0.000	0.000
67	67	SER	0	-0.028	-0.048	13.412	0.206	0.206	0.000	0.000	0.000	0.000
68	68	PRO	0	-0.034	0.027	9.319	0.032	0.032	0.000	0.000	0.000	0.000
69	69	THR	0	0.040	-0.019	7.821	0.254	0.254	0.000	0.000	0.000	0.000
70	70	PRO	0	0.040	0.016	7.511	0.555	0.555	0.000	0.000	0.000	0.000
76	76	ILE	0	0.008	0.007	6.914	0.156	0.156	0.000	0.000	0.000	0.000
77	77	ASP	-1	-0.715	-0.815	8.810	-1.943	-1.943	0.000	0.000	0.000	0.000
78	78	PRO	0	-0.070	-0.025	11.916	0.338	0.338	0.000	0.000	0.000	0.000
79	79	PRO	0	-0.013	-0.013	14.099	-0.115	-0.115	0.000	0.000	0.000	0.000
80	80	GLU	-1	-0.894	-0.951	10.704	0.581	0.581	0.000	0.000	0.000	0.000
81	81	HIS	0	-0.028	-0.038	6.550	-0.003	-0.003	0.000	0.000	0.000	0.000
82	82	ARG	1	0.990	0.985	10.349	0.073	0.073	0.000	0.000	0.000	0.000
83	83	ALA	0	-0.046	-0.025	12.875	0.086	0.086	0.000	0.000	0.000	0.000
84	84	LEU	0	0.079	0.037	6.975	0.088	0.088	0.000	0.000	0.000	0.000
85	85	ARG	1	0.836	0.889	6.953	-1.603	-1.603	0.000	0.000	0.000	0.000
86	86	LYS	1	0.890	0.945	9.421	-0.482	-0.482	0.000	0.000	0.000	0.000
87	87	VAL	0	0.033	0.021	12.034	-0.006	-0.006	0.000	0.000	0.000	0.000
88	88	VAL	0	0.053	0.043	7.309	-0.060	-0.060	0.000	0.000	0.000	0.000
89	89	SER	0	-0.078	-0.021	10.484	-0.002	-0.002	0.000	0.000	0.000	0.000
90	90	SER	0	-0.073	-0.049	11.893	-0.149	-0.149	0.000	0.000	0.000	0.000
91	91	ALA	0	0.044	0.025	12.487	-0.112	-0.112	0.000	0.000	0.000	0.000
92	92	PHE	0	0.037	0.012	7.075	-0.058	-0.058	0.000	0.000	0.000	0.000
93	93	THR	0	-0.018	0.000	11.993	0.036	0.036	0.000	0.000	0.000	0.000
94	94	PRO	0	0.030	-0.016	14.010	0.063	0.063	0.000	0.000	0.000	0.000
95	95	ARG	1	0.902	0.965	15.181	-0.892	-0.892	0.000	0.000	0.000	0.000
96	96	THR	0	0.093	0.041	14.757	-0.033	-0.033	0.000	0.000	0.000	0.000
97	97	ILE	0	0.028	0.023	10.259	0.012	0.012	0.000	0.000	0.000	0.000
98	98	SER	0	-0.003	-0.005	13.717	-0.017	-0.017	0.000	0.000	0.000	0.000
99	99	ASP	-1	-0.944	-0.977	16.697	0.801	0.801	0.000	0.000	0.000	0.000
100	100	LEU	0	0.011	0.006	12.517	-0.058	-0.058	0.000	0.000	0.000	0.000
101	101	GLU	-1	-0.847	-0.890	16.570	0.759	0.759	0.000	0.000	0.000	0.000
102	102	PRO	0	-0.053	-0.032	18.493	-0.042	-0.042	0.000	0.000	0.000	0.000
103	103	ARG	1	0.817	0.869	18.175	-0.823	-0.823	0.000	0.000	0.000	0.000
104	104	ILE	0	0.073	0.026	13.720	-0.016	-0.016	0.000	0.000	0.000	0.000
105	105	ARG	1	0.730	0.858	17.442	-0.703	-0.703	0.000	0.000	0.000	0.000
106	106	ASP	-1	-0.907	-0.939	20.833	0.593	0.593	0.000	0.000	0.000	0.000
107	107	VAL	0	0.029	0.014	17.470	-0.041	-0.041	0.000	0.000	0.000	0.000
108	108	THR	0	-0.010	-0.031	18.363	-0.007	-0.007	0.000	0.000	0.000	0.000
109	109	ARG	1	0.814	0.870	20.190	-0.564	-0.564	0.000	0.000	0.000	0.000
110	110	SER	0	-0.006	-0.016	23.315	-0.059	-0.059	0.000	0.000	0.000	0.000
111	111	LEU	0	0.020	0.019	18.647	-0.032	-0.032	0.000	0.000	0.000	0.000
112	112	LEU	0	-0.017	-0.007	22.010	-0.036	-0.036	0.000	0.000	0.000	0.000
113	113	ALA	0	-0.101	-0.053	24.509	-0.043	-0.043	0.000	0.000	0.000	0.000
114	114	ASP	-1	-0.913	-0.958	26.676	0.422	0.422	0.000	0.000	0.000	0.000
115	115	ALA	0	-0.060	-0.012	25.409	-0.023	-0.023	0.000	0.000	0.000	0.000
116	116	GLY	0	-0.033	-0.017	27.348	-0.019	-0.019	0.000	0.000	0.000	0.000
117	117	GLU	-1	-0.856	-0.903	29.556	0.286	0.286	0.000	0.000	0.000	0.000
118	118	SER	0	-0.024	0.007	29.549	-0.009	-0.009	0.000	0.000	0.000	0.000
119	119	PHE	0	0.064	0.017	23.532	0.007	0.007	0.000	0.000	0.000	0.000
120	120	ASP	-1	-0.719	-0.815	20.518	0.626	0.626	0.000	0.000	0.000	0.000
121	121	LEU	0	0.006	0.002	18.717	0.016	0.016	0.000	0.000	0.000	0.000
122	122	VAL	0	-0.049	-0.028	15.552	0.056	0.056	0.000	0.000	0.000	0.000
123	123	ASP	-1	-0.839	-0.950	17.841	0.716	0.716	0.000	0.000	0.000	0.000
124	124	VAL	0	-0.058	-0.009	20.064	-0.004	-0.004	0.000	0.000	0.000	0.000
125	125	LEU	0	0.011	-0.013	17.489	0.007	0.007	0.000	0.000	0.000	0.000
126	126	ALA	0	-0.018	-0.008	14.703	0.084	0.084	0.000	0.000	0.000	0.000
127	127	PHE	0	0.036	0.037	12.394	0.184	0.184	0.000	0.000	0.000	0.000
128	128	PRO	0	0.071	0.040	13.722	0.117	0.117	0.000	0.000	0.000	0.000
129	129	LEU	0	0.004	0.002	14.153	0.010	0.010	0.000	0.000	0.000	0.000
130	130	PRO	0	-0.052	-0.006	9.462	0.019	0.019	0.000	0.000	0.000	0.000
131	131	VAL	0	0.033	0.009	10.820	0.119	0.119	0.000	0.000	0.000	0.000
132	132	THR	0	-0.014	-0.009	12.465	-0.034	-0.034	0.000	0.000	0.000	0.000
133	133	ILE	0	-0.039	-0.017	11.921	-0.016	-0.016	0.000	0.000	0.000	0.000
134	134	VAL	0	0.019	-0.003	7.346	0.041	0.041	0.000	0.000	0.000	0.000
135	135	ALA	0	0.002	0.010	10.522	0.004	0.004	0.000	0.000	0.000	0.000
136	136	GLU	-1	-0.799	-0.870	13.436	0.803	0.803	0.000	0.000	0.000	0.000
137	137	LEU	0	-0.061	-0.013	9.507	-0.036	-0.036	0.000	0.000	0.000	0.000
138	138	LEU	0	-0.035	-0.029	9.615	-0.025	-0.025	0.000	0.000	0.000	0.000
139	139	GLY	0	0.001	0.010	13.542	-0.073	-0.073	0.000	0.000	0.000	0.000
140	140	LEU	0	-0.059	-0.034	13.495	-0.079	-0.079	0.000	0.000	0.000	0.000
141	141	PRO	0	-0.030	-0.013	17.476	-0.025	-0.025	0.000	0.000	0.000	0.000
142	142	PRO	0	-0.005	-0.019	18.497	0.051	0.051	0.000	0.000	0.000	0.000
143	143	MET	0	-0.059	-0.019	14.944	0.011	0.011	0.000	0.000	0.000	0.000
144	144	ASP	-1	-0.941	-0.957	18.349	0.544	0.544	0.000	0.000	0.000	0.000
145	145	HIS	0	-0.021	-0.010	16.089	-0.019	-0.019	0.000	0.000	0.000	0.000
146	146	GLU	-1	-0.882	-0.954	16.713	0.829	0.829	0.000	0.000	0.000	0.000
147	147	GLN	0	-0.075	-0.034	16.983	-0.050	-0.050	0.000	0.000	0.000	0.000
148	148	PHE	0	0.049	0.026	10.856	-0.004	-0.004	0.000	0.000	0.000	0.000
149	149	GLY	0	0.026	0.032	11.501	-0.020	-0.020	0.000	0.000	0.000	0.000
150	150	ASP	-1	-0.894	-0.970	11.795	0.938	0.938	0.000	0.000	0.000	0.000
151	151	TRP	0	0.022	0.006	9.498	-0.045	-0.045	0.000	0.000	0.000	0.000
152	152	SER	0	-0.058	-0.037	7.441	0.026	0.026	0.000	0.000	0.000	0.000
153	153	GLY	0	0.012	-0.008	8.672	0.101	0.101	0.000	0.000	0.000	0.000
154	154	ALA	0	0.002	0.005	11.084	0.098	0.098	0.000	0.000	0.000	0.000
156	156	VAL	0	-0.002	-0.017	5.582	-0.030	-0.030	0.000	0.000	0.000	0.000
157	157	ASP	-1	-1.004	-1.003	6.809	1.964	1.964	0.000	0.000	0.000	0.000
159	159	GLN	0	-0.030	-0.035	7.425	0.712	0.712	0.000	0.000	0.000	0.000
165	165	ASP	-1	-0.826	-0.897	8.143	-0.759	-0.759	0.000	0.000	0.000	0.000
166	166	PRO	0	0.013	-0.016	10.096	-0.105	-0.105	0.000	0.000	0.000	0.000
167	167	ALA	0	0.012	0.012	12.161	0.160	0.160	0.000	0.000	0.000	0.000
169	169	ALA	0	0.014	0.004	8.644	0.025	0.025	0.000	0.000	0.000	0.000
170	170	GLU	-1	-0.969	-0.979	9.955	-0.085	-0.085	0.000	0.000	0.000	0.000
171	171	ARG	1	0.941	0.961	10.111	0.105	0.105	0.000	0.000	0.000	0.000
172	172	ILE	0	0.022	0.016	5.085	0.373	0.373	0.000	0.000	0.000	0.000
173	173	ALA	0	0.026	0.013	8.612	0.476	0.476	0.000	0.000	0.000	0.000
174	174	ASP	-1	-1.004	-1.007	10.177	0.437	0.437	0.000	0.000	0.000	0.000
175	175	VAL	0	-0.022	-0.003	8.389	0.152	0.152	0.000	0.000	0.000	0.000
176	176	LEU	0	-0.020	-0.013	4.904	0.216	0.216	0.000	0.000	0.000	0.000
177	177	ASN	0	-0.012	0.012	8.650	0.208	0.208	0.000	0.000	0.000	0.000
178	178	PRO	0	0.044	0.023	12.064	0.063	0.063	0.000	0.000	0.000	0.000
179	179	LEU	0	0.000	-0.001	9.396	0.013	0.013	0.000	0.000	0.000	0.000
180	180	THR	0	0.067	0.008	9.362	0.182	0.182	0.000	0.000	0.000	0.000
181	181	ALA	0	-0.043	-0.017	11.366	-0.002	-0.002	0.000	0.000	0.000	0.000
182	182	TYR	0	-0.029	-0.019	14.477	-0.023	-0.023	0.000	0.000	0.000	0.000
183	183	LEU	0	0.036	-0.004	10.282	-0.035	-0.035	0.000	0.000	0.000	0.000
184	184	LYS	1	0.897	0.958	14.020	-0.621	-0.621	0.000	0.000	0.000	0.000
185	185	ALA	0	-0.050	-0.014	15.020	-0.055	-0.055	0.000	0.000	0.000	0.000
186	186	ARG	1	0.888	0.956	15.632	-0.779	-0.779	0.000	0.000	0.000	0.000
187	187	CYS	0	-0.046	-0.024	13.380	0.051	0.051	0.000	0.000	0.000	0.000
188	188	ALA	0	0.030	0.014	16.140	-0.053	-0.053	0.000	0.000	0.000	0.000
189	189	GLU	-1	-0.956	-0.979	19.398	0.622	0.622	0.000	0.000	0.000	0.000
190	190	ARG	1	0.870	0.920	18.219	-0.835	-0.835	0.000	0.000	0.000	0.000
191	191	ARG	1	0.773	0.855	15.289	-0.821	-0.821	0.000	0.000	0.000	0.000
192	192	ALA	0	-0.092	-0.036	20.730	-0.052	-0.052	0.000	0.000	0.000	0.000
193	193	ASP	-1	-1.003	-1.003	23.341	0.470	0.470	0.000	0.000	0.000	0.000
194	194	PRO	0	-0.009	-0.001	21.485	0.040	0.040	0.000	0.000	0.000	0.000
195	195	GLY	0	0.070	0.036	21.342	-0.046	-0.046	0.000	0.000	0.000	0.000
196	196	ASP	-1	-0.985	-1.007	20.490	0.697	0.697	0.000	0.000	0.000	0.000
197	197	ASP	-1	-0.782	-0.832	16.637	1.010	1.010	0.000	0.000	0.000	0.000
198	198	LEU	0	-0.001	-0.019	9.629	-0.001	-0.001	0.000	0.000	0.000	0.000
199	199	ILE	0	0.038	0.023	12.890	0.084	0.084	0.000	0.000	0.000	0.000
200	200	SER	0	0.006	-0.025	14.464	-0.068	-0.068	0.000	0.000	0.000	0.000
201	201	ARG	1	0.765	0.883	15.475	-1.129	-1.129	0.000	0.000	0.000	0.000
202	202	LEU	0	-0.026	-0.025	9.865	0.004	0.004	0.000	0.000	0.000	0.000
203	203	VAL	0	-0.052	-0.012	13.559	-0.054	-0.054	0.000	0.000	0.000	0.000
204	204	LEU	0	-0.030	-0.018	16.287	-0.091	-0.091	0.000	0.000	0.000	0.000
205	205	ALA	0	-0.042	0.004	14.157	-0.052	-0.052	0.000	0.000	0.000	0.000
206	206	GLU	-1	-0.913	-0.982	16.192	0.478	0.478	0.000	0.000	0.000	0.000
207	207	VAL	0	-0.100	-0.047	16.331	-0.024	-0.024	0.000	0.000	0.000	0.000
208	208	ASP	-1	-0.974	-0.990	18.171	0.357	0.357	0.000	0.000	0.000	0.000
209	209	GLY	0	-0.030	-0.003	20.745	-0.043	-0.043	0.000	0.000	0.000	0.000
210	210	ARG	1	0.736	0.841	11.989	-0.783	-0.783	0.000	0.000	0.000	0.000
211	211	ALA	0	0.094	0.051	16.308	0.070	0.070	0.000	0.000	0.000	0.000
212	212	LEU	0	0.006	0.000	10.365	0.051	0.051	0.000	0.000	0.000	0.000
213	213	ASP	-1	-0.813	-0.889	13.625	0.733	0.733	0.000	0.000	0.000	0.000
214	214	ASP	-1	-0.821	-0.930	13.217	0.912	0.912	0.000	0.000	0.000	0.000
215	215	GLU	-1	-0.899	-0.916	11.319	0.710	0.710	0.000	0.000	0.000	0.000
216	216	GLU	-1	-0.796	-0.881	9.035	1.199	1.199	0.000	0.000	0.000	0.000
217	217	ALA	0	-0.007	-0.005	8.216	0.495	0.495	0.000	0.000	0.000	0.000
218	218	ALA	0	0.038	0.041	9.630	0.213	0.213	0.000	0.000	0.000	0.000
219	219	ASN	0	-0.009	-0.008	6.605	-0.031	-0.031	0.000	0.000	0.000	0.000
222	222	THR	0	-0.013	-0.015	6.692	-0.257	-0.257	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.018	0.000	4.817	-0.179	-0.179	0.000	0.000	0.000	0.000
229	229	HIS	1	0.814	0.933	7.057	-1.534	-1.534	0.000	0.000	0.000	0.000
230	230	ILE	0	0.095	0.025	5.365	-0.206	-0.206	0.000	0.000	0.000	0.000
232	232	THR	0	-0.066	-0.058	6.726	-0.311	-0.311	0.000	0.000	0.000	0.000
233	233	THR	0	-0.049	-0.031	9.519	-0.266	-0.266	0.000	0.000	0.000	0.000
234	234	VAL	0	0.021	0.029	9.073	-0.207	-0.207	0.000	0.000	0.000	0.000
235	235	LEU	0	-0.047	-0.024	9.758	-0.215	-0.215	0.000	0.000	0.000	0.000
236	236	LEU	0	0.056	0.018	11.600	-0.194	-0.194	0.000	0.000	0.000	0.000
237	237	GLY	0	0.052	0.023	14.638	-0.118	-0.118	0.000	0.000	0.000	0.000
238	238	ASN	0	-0.041	-0.022	11.789	-0.036	-0.036	0.000	0.000	0.000	0.000
239	239	ILE	0	-0.009	0.014	14.571	-0.114	-0.114	0.000	0.000	0.000	0.000
240	240	VAL	0	0.011	0.013	17.344	-0.077	-0.077	0.000	0.000	0.000	0.000
241	241	ARG	1	0.933	0.960	13.372	-0.237	-0.237	0.000	0.000	0.000	0.000
242	242	THR	0	-0.004	-0.013	17.756	-0.090	-0.090	0.000	0.000	0.000	0.000
243	243	LEU	0	0.008	0.006	20.463	-0.046	-0.046	0.000	0.000	0.000	0.000
244	244	ASP	-1	-0.868	-0.889	22.851	0.192	0.192	0.000	0.000	0.000	0.000
245	245	GLU	-1	-0.856	-0.907	19.618	-0.010	-0.010	0.000	0.000	0.000	0.000
246	246	HIS	1	0.768	0.873	21.634	-0.053	-0.053	0.000	0.000	0.000	0.000
247	247	PRO	0	0.056	0.048	26.410	0.019	0.019	0.000	0.000	0.000	0.000
248	248	ALA	0	0.050	0.022	28.294	0.016	0.016	0.000	0.000	0.000	0.000
249	249	HIS	0	0.021	-0.018	24.850	0.015	0.015	0.000	0.000	0.000	0.000
250	250	TRP	0	0.027	0.027	22.662	0.040	0.040	0.000	0.000	0.000	0.000
251	251	ASP	-1	-0.825	-0.899	26.825	0.217	0.217	0.000	0.000	0.000	0.000
252	252	ALA	0	-0.025	-0.004	27.614	0.004	0.004	0.000	0.000	0.000	0.000
253	253	ALA	0	-0.027	-0.006	24.434	0.010	0.010	0.000	0.000	0.000	0.000
254	254	ALA	0	0.005	-0.006	26.400	0.024	0.024	0.000	0.000	0.000	0.000
255	255	GLU	-1	-1.008	-1.000	29.016	0.178	0.178	0.000	0.000	0.000	0.000
256	256	ASP	-1	-0.952	-0.986	28.571	0.290	0.290	0.000	0.000	0.000	0.000
257	257	PRO	0	0.051	0.016	25.036	0.014	0.014	0.000	0.000	0.000	0.000
258	258	GLY	0	0.011	0.019	23.826	0.055	0.055	0.000	0.000	0.000	0.000
259	259	ARG	1	0.863	0.914	24.055	-0.213	-0.213	0.000	0.000	0.000	0.000
260	260	ILE	0	-0.005	0.018	19.070	-0.003	-0.003	0.000	0.000	0.000	0.000
261	261	PRO	0	0.003	-0.002	17.738	0.045	0.045	0.000	0.000	0.000	0.000
262	262	ALA	0	0.005	0.009	17.565	0.035	0.035	0.000	0.000	0.000	0.000
263	263	ILE	0	0.025	0.011	18.933	-0.065	-0.065	0.000	0.000	0.000	0.000
264	264	VAL	0	0.002	0.009	13.379	-0.036	-0.036	0.000	0.000	0.000	0.000
265	265	GLU	-1	-0.812	-0.873	14.064	0.858	0.858	0.000	0.000	0.000	0.000
266	266	GLU	-1	-0.697	-0.789	15.185	-0.235	-0.235	0.000	0.000	0.000	0.000
267	267	VAL	0	-0.033	-0.025	14.177	-0.131	-0.131	0.000	0.000	0.000	0.000
268	268	LEU	0	0.008	0.009	9.136	-0.099	-0.099	0.000	0.000	0.000	0.000
269	269	ARG	1	0.722	0.847	11.803	0.062	0.062	0.000	0.000	0.000	0.000
270	270	TYR	0	-0.037	-0.033	14.255	-0.243	-0.243	0.000	0.000	0.000	0.000
271	271	ARG	1	0.748	0.793	12.641	-0.051	-0.051	0.000	0.000	0.000	0.000
272	272	PRO	0	-0.025	0.015	8.395	0.309	0.309	0.000	0.000	0.000	0.000
273	273	PRO	0	0.011	-0.007	6.464	-0.336	-0.336	0.000	0.000	0.000	0.000
280	280	THR	0	0.057	0.016	8.223	-0.310	-0.310	0.000	0.000	0.000	0.000
281	281	THR	0	-0.074	-0.037	11.400	0.292	0.292	0.000	0.000	0.000	0.000
282	282	THR	0	-0.039	-0.032	15.054	0.078	0.078	0.000	0.000	0.000	0.000
283	283	LYS	1	0.870	0.914	17.208	1.307	1.307	0.000	0.000	0.000	0.000
284	284	ALA	0	0.034	0.022	19.180	-0.127	-0.127	0.000	0.000	0.000	0.000
285	285	THR	0	-0.064	-0.032	17.474	0.161	0.161	0.000	0.000	0.000	0.000
286	286	GLU	-1	-0.877	-0.940	19.381	-1.008	-1.008	0.000	0.000	0.000	0.000
287	287	VAL	0	-0.012	0.001	15.411	-0.007	-0.007	0.000	0.000	0.000	0.000
288	288	ALA	0	0.023	0.021	18.262	0.006	0.006	0.000	0.000	0.000	0.000
289	289	GLY	0	-0.057	-0.022	19.932	0.080	0.080	0.000	0.000	0.000	0.000
290	290	VAL	0	-0.011	-0.001	16.974	0.104	0.104	0.000	0.000	0.000	0.000
291	291	PRO	0	-0.030	-0.015	19.043	-0.077	-0.077	0.000	0.000	0.000	0.000
292	292	ILE	0	0.013	0.000	13.915	-0.080	-0.080	0.000	0.000	0.000	0.000
293	293	PRO	0	-0.010	0.004	16.075	0.159	0.159	0.000	0.000	0.000	0.000
294	294	ALA	0	-0.019	0.002	17.056	-0.134	-0.134	0.000	0.000	0.000	0.000
295	295	ASP	-1	-0.873	-0.956	15.639	-1.446	-1.446	0.000	0.000	0.000	0.000
296	296	VAL	0	-0.011	0.005	12.310	-0.093	-0.093	0.000	0.000	0.000	0.000
298	298	VAL	0	-0.035	-0.030	8.656	0.335	0.335	0.000	0.000	0.000	0.000
300	300	THR	0	-0.020	-0.021	6.335	0.949	0.949	0.000	0.000	0.000	0.000
302	302	VAL	0	0.018	0.009	7.247	0.814	0.814	0.000	0.000	0.000	0.000
303	303	LEU	0	0.003	0.011	8.146	0.587	0.587	0.000	0.000	0.000	0.000
304	304	SER	0	-0.031	-0.020	10.033	0.503	0.503	0.000	0.000	0.000	0.000
305	305	ALA	0	0.016	0.008	11.759	0.304	0.304	0.000	0.000	0.000	0.000
306	306	ASN	0	-0.043	-0.040	11.520	0.297	0.297	0.000	0.000	0.000	0.000
307	307	ARG	1	0.790	0.891	14.315	0.848	0.848	0.000	0.000	0.000	0.000
308	308	ASP	-1	-0.793	-0.895	16.299	-0.955	-0.955	0.000	0.000	0.000	0.000
309	309	SER	0	0.010	0.004	17.963	0.080	0.080	0.000	0.000	0.000	0.000
310	310	ASP	-1	-0.950	-0.966	20.921	-0.639	-0.639	0.000	0.000	0.000	0.000
311	311	ALA	0	-0.080	-0.049	18.664	0.018	0.018	0.000	0.000	0.000	0.000
312	312	HIS	1	0.780	0.892	16.475	0.701	0.701	0.000	0.000	0.000	0.000
313	313	ASP	-1	-0.871	-0.928	21.603	-0.291	-0.291	0.000	0.000	0.000	0.000
314	314	ASP	-1	-0.840	-0.888	24.911	-0.196	-0.196	0.000	0.000	0.000	0.000
315	315	PRO	0	0.021	0.029	19.268	0.053	0.053	0.000	0.000	0.000	0.000
316	316	ASP	-1	-0.804	-0.894	18.239	-0.642	-0.642	0.000	0.000	0.000	0.000
317	317	ARG	1	0.816	0.904	20.595	0.193	0.193	0.000	0.000	0.000	0.000
318	318	PHE	0	-0.022	-0.013	19.122	-0.012	-0.012	0.000	0.000	0.000	0.000
319	319	ASP	-1	-0.873	-0.966	22.157	0.022	0.022	0.000	0.000	0.000	0.000
320	320	PRO	0	-0.011	-0.005	21.294	-0.005	-0.005	0.000	0.000	0.000	0.000
321	321	SER	0	-0.031	-0.004	22.364	0.047	0.047	0.000	0.000	0.000	0.000
322	322	ARG	1	0.770	0.870	20.131	0.171	0.171	0.000	0.000	0.000	0.000
323	323	LYS	1	0.894	0.938	22.445	-0.008	-0.008	0.000	0.000	0.000	0.000
324	324	SER	0	0.052	0.025	18.845	-0.093	-0.093	0.000	0.000	0.000	0.000
325	325	GLY	0	-0.007	-0.004	21.073	0.044	0.044	0.000	0.000	0.000	0.000
326	326	GLY	0	-0.003	-0.005	20.647	0.003	0.003	0.000	0.000	0.000	0.000
327	327	ALA	0	0.005	0.012	15.949	-0.067	-0.067	0.000	0.000	0.000	0.000
328	328	ALA	0	-0.051	-0.020	15.217	0.132	0.132	0.000	0.000	0.000	0.000
329	329	GLN	0	-0.037	-0.037	10.448	-0.427	-0.427	0.000	0.000	0.000	0.000
330	330	LEU	0	0.036	0.022	10.596	0.045	0.045	0.000	0.000	0.000	0.000
331	331	SER	0	-0.024	-0.038	8.379	-0.561	-0.561	0.000	0.000	0.000	0.000
332	332	PHE	0	0.014	0.022	5.618	-0.735	-0.735	0.000	0.000	0.000	0.000
333	333	GLY	0	0.110	0.057	6.637	0.174	0.174	0.000	0.000	0.000	0.000
334	334	HIS	0	-0.024	-0.027	7.574	0.560	0.560	0.000	0.000	0.000	0.000
335	335	GLY	0	0.003	0.034	10.244	-0.338	-0.338	0.000	0.000	0.000	0.000
336	336	VAL	0	-0.035	-0.031	10.055	0.228	0.228	0.000	0.000	0.000	0.000
337	337	HIS	1	0.906	0.955	5.463	1.574	1.574	0.000	0.000	0.000	0.000
338	338	PHE	0	-0.085	-0.009	5.913	0.460	0.460	0.000	0.000	0.000	0.000
340	340	LEU	0	0.007	0.001	5.703	-1.591	-1.591	0.000	0.000	0.000	0.000
341	341	GLY	0	0.097	-0.002	5.173	-1.483	-1.483	0.000	0.000	0.000	0.000
342	342	ALA	0	0.027	-0.007	6.116	-1.194	-1.194	0.000	0.000	0.000	0.000
343	343	PRO	0	-0.075	-0.050	8.118	-0.737	-0.737	0.000	0.000	0.000	0.000
344	344	LEU	0	0.053	0.033	7.645	-0.382	-0.382	0.000	0.000	0.000	0.000
345	345	ALA	0	0.025	0.030	7.157	-0.417	-0.417	0.000	0.000	0.000	0.000
346	346	ARG	1	0.816	0.872	9.296	-1.790	-1.790	0.000	0.000	0.000	0.000
347	347	LEU	0	-0.046	0.005	12.388	-0.305	-0.305	0.000	0.000	0.000	0.000
348	348	GLU	-1	-0.741	-0.853	9.684	2.112	2.112	0.000	0.000	0.000	0.000
349	349	ASN	0	-0.024	-0.050	10.633	-0.377	-0.377	0.000	0.000	0.000	0.000
350	350	ARG	1	0.841	0.903	14.376	-0.984	-0.984	0.000	0.000	0.000	0.000
351	351	VAL	0	-0.011	-0.010	17.046	-0.120	-0.120	0.000	0.000	0.000	0.000
352	352	ALA	0	0.044	0.018	16.599	-0.093	-0.093	0.000	0.000	0.000	0.000
353	353	LEU	0	-0.002	0.004	18.489	-0.084	-0.084	0.000	0.000	0.000	0.000
354	354	GLU	-1	-0.792	-0.883	20.390	0.599	0.599	0.000	0.000	0.000	0.000
355	355	GLU	-1	-0.803	-0.859	21.698	0.501	0.501	0.000	0.000	0.000	0.000
356	356	ILE	0	-0.004	0.008	20.541	-0.040	-0.040	0.000	0.000	0.000	0.000
357	357	ILE	0	-0.035	-0.014	23.970	-0.046	-0.046	0.000	0.000	0.000	0.000
358	358	ALA	0	-0.047	-0.017	26.236	-0.035	-0.035	0.000	0.000	0.000	0.000
359	359	ARG	1	0.878	0.957	27.164	-0.429	-0.429	0.000	0.000	0.000	0.000
360	360	PHE	0	0.025	-0.023	25.514	-0.025	-0.025	0.000	0.000	0.000	0.000
361	361	GLY	0	-0.017	0.016	28.743	-0.028	-0.028	0.000	0.000	0.000	0.000
362	362	ARG	1	0.768	0.847	26.344	-0.234	-0.234	0.000	0.000	0.000	0.000
363	363	LEU	0	-0.006	-0.002	22.929	0.012	0.012	0.000	0.000	0.000	0.000
364	364	THR	0	-0.068	-0.049	26.064	-0.021	-0.021	0.000	0.000	0.000	0.000
365	365	VAL	0	-0.004	-0.030	21.604	0.025	0.025	0.000	0.000	0.000	0.000
366	366	ASP	-1	-0.879	-0.933	24.473	0.256	0.256	0.000	0.000	0.000	0.000
367	367	ARG	1	0.850	0.911	20.929	-0.166	-0.166	0.000	0.000	0.000	0.000
368	368	ASP	-1	-0.896	-0.936	25.413	0.195	0.195	0.000	0.000	0.000	0.000
369	369	ASP	-1	-0.971	-0.967	26.790	0.272	0.272	0.000	0.000	0.000	0.000
370	370	GLU	-1	-0.890	-0.939	20.632	0.485	0.485	0.000	0.000	0.000	0.000
371	371	ARG	1	0.906	0.947	18.254	-0.223	-0.223	0.000	0.000	0.000	0.000
372	372	LEU	0	0.001	0.001	16.706	0.026	0.026	0.000	0.000	0.000	0.000
373	373	ARG	1	0.869	0.925	15.419	-0.577	-0.577	0.000	0.000	0.000	0.000
374	374	HIS	0	0.006	-0.009	11.078	0.026	0.026	0.000	0.000	0.000	0.000
375	375	PHE	0	0.028	0.004	7.466	0.090	0.090	0.000	0.000	0.000	0.000
376	376	GLU	-1	-0.906	-0.938	6.637	1.633	1.633	0.000	0.000	0.000	0.000
380	380	LEU	0	-0.006	0.020	5.682	0.194	0.194	0.000	0.000	0.000	0.000
381	381	GLY	0	0.014	-0.012	8.364	0.139	0.139	0.000	0.000	0.000	0.000
382	382	THR	0	-0.098	-0.062	10.981	0.099	0.099	0.000	0.000	0.000	0.000
383	383	ARG	1	1.003	1.013	11.982	-1.018	-1.018	0.000	0.000	0.000	0.000
384	384	HIS	1	0.848	0.914	14.827	-0.702	-0.702	0.000	0.000	0.000	0.000
385	385	LEU	0	-0.053	-0.018	17.867	-0.026	-0.026	0.000	0.000	0.000	0.000
386	386	PRO	0	0.034	0.046	20.088	0.017	0.017	0.000	0.000	0.000	0.000
387	387	VAL	0	-0.023	-0.015	22.898	-0.021	-0.021	0.000	0.000	0.000	0.000
388	388	LEU	0	0.045	0.016	25.826	0.000	0.000	0.000	0.000	0.000	0.000
389	389	ALA	0	-0.023	-0.009	28.519	0.004	0.004	0.000	0.000	0.000	0.000
390	390	GLY	0	0.013	0.010	30.196	-0.017	-0.017	0.000	0.000	0.000	0.000
391	391	SER	0	-0.030	-0.015	32.267	-0.021	-0.021	0.000	0.000	0.000	0.000
392	392	SER	0	0.048	-0.016	31.838	0.023	0.023	0.000	0.000	0.000	0.000
393	393	PRO	0	-0.045	-0.013	32.017	-0.016	-0.016	0.000	0.000	0.000	0.000
394	394	ARG	1	0.933	0.972	32.818	-0.285	-0.285	0.000	0.000	0.000	0.000
395	395	GLN	0	-0.073	-0.047	35.414	-0.024	-0.024	0.000	0.000	0.000	0.000
396	396	SER	0	-0.054	-0.040	38.218	-0.003	-0.003	0.000	0.000	0.000	0.000
397	397	NME	0	-0.026	0.001	41.806	-0.004	-0.004	0.000	0.000	0.000	0.000
399	400	WAT	0	-0.028	-0.048	5.725	0.402	0.402	0.000	0.000	0.000	0.000
401	402	WAT	0	-0.026	-0.035	6.375	0.403	0.403	0.000	0.000	0.000	0.000
404	405	WAT	0	-0.019	-0.024	7.561	-0.048	-0.048	0.000	0.000	0.000	0.000
408	409	WAT	0	-0.007	-0.011	7.665	0.224	0.224	0.000	0.000	0.000	0.000
410	411	WAT	0	-0.019	-0.023	5.611	-0.240	-0.240	0.000	0.000	0.000	0.000
411	412	WAT	0	-0.041	-0.046	7.126	0.417	0.417	0.000	0.000	0.000	0.000
414	415	WAT	0	-0.029	-0.025	6.239	0.287	0.287	0.000	0.000	0.000	0.000
415	416	WAT	0	-0.031	-0.043	7.993	0.097	0.097	0.000	0.000	0.000	0.000
416	417	WAT	0	-0.044	-0.052	7.952	0.116	0.116	0.000	0.000	0.000	0.000
417	418	WAT	0	-0.011	-0.007	7.862	-0.355	-0.355	0.000	0.000	0.000	0.000
420	421	WAT	0	0.017	-0.012	5.972	0.530	0.530	0.000	0.000	0.000	0.000
422	423	WAT	0	-0.033	-0.024	7.927	-0.237	-0.237	0.000	0.000	0.000	0.000
423	424	WAT	0	-0.032	-0.024	7.745	-0.223	-0.223	0.000	0.000	0.000	0.000
424	425	WAT	0	-0.022	-0.019	7.410	-0.312	-0.312	0.000	0.000	0.000	0.000
425	426	WAT	0	-0.062	-0.057	7.928	-0.451	-0.451	0.000	0.000	0.000	0.000
427	428	WAT	0	-0.005	-0.014	5.998	-1.000	-1.000	0.000	0.000	0.000	0.000
428	429	WAT	0	0.017	0.009	6.067	-0.761	-0.761	0.000	0.000	0.000	0.000
430	431	WAT	0	-0.063	-0.057	7.507	-0.063	-0.063	0.000	0.000	0.000	0.000
433	434	WAT	0	0.031	0.020	6.697	0.255	0.255	0.000	0.000	0.000	0.000
434	435	WAT	0	-0.043	-0.045	5.725	-0.804	-0.804	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #398(:399:KN1)