FMO DATABASE

FMODB ID: 4L6RN

Calculation Name: 2JJP- -Xray527

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: 2025-04-14

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	435
LigandResidueName	KN1
LigandFragmentNumber	399
LigandCharge	HM1=-2,KN1=0
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7425180.761581
FMO2-HF: Nuclear repulsion	7264771.984383
FMO2-HF: Total energy	-160408.777198
FMO2-MP2: Total energy	-160728.714133

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.
-541.725	-623.164	816.297	-657.927	-76.934	-0.010

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

Summations of interaction energy for fragment #399(: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.
-541.725	-623.164	816.297	-657.927	-76.934	0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.060

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	0.146	0.415	0.036	-0.049	-0.255	0.000
10	10	MET	0	-0.025	-0.001	3.616	-0.631	-0.378	0.004	-0.030	-0.226	0.000
38	38	HIS	0	-0.052	-0.014	3.347	-0.954	-0.699	0.007	-0.055	-0.207	0.000
71	71	GLY	0	0.011	0.009	6.377	-0.037	-0.050	-0.001	-0.010	0.025	0.000
72	72	MET	0	-0.005	0.013	2.393	0.885	2.405	1.876	-0.987	-2.408	-0.003
73	73	ILE	0	-0.019	-0.025	2.797	0.210	-1.337	3.350	-0.280	-1.523	0.000
74	74	HIS	0	-0.004	0.013	2.546	-14.318	-11.356	10.084	-3.509	-9.537	0.000
75	75	GLU	-1	-0.758	-0.813	4.536	-4.137	-3.498	0.009	-0.122	-0.527	0.001
155	155	LEU	0	-0.029	-0.005	3.511	-0.715	-0.098	0.059	-0.145	-0.532	0.000
158	158	ILE	0	-0.032	0.003	4.714	-0.245	-0.129	-0.001	-0.006	-0.110	0.000
160	160	MET	0	0.002	0.048	2.127	0.236	1.930	3.281	-1.148	-3.826	-0.001
161	161	ASP	-1	-0.676	-0.733	3.219	3.943	5.306	0.069	-0.497	-0.935	-0.002
162	162	ASP	-1	-0.806	-0.848	3.280	-7.750	-6.980	0.055	-0.373	-0.452	-0.003
163	163	PRO	0	-0.028	-0.012	2.658	-0.734	0.112	0.189	-0.204	-0.831	-0.002
164	164	THR	0	-0.062	-0.060	4.919	0.409	0.465	-0.001	-0.004	-0.051	0.000
168	168	LEU	0	-0.011	0.005	4.534	0.180	0.352	-0.001	-0.007	-0.164	0.000
220	220	PHE	0	0.003	0.002	4.032	0.199	0.635	0.015	-0.102	-0.349	0.000
221	221	SER	0	-0.022	-0.042	5.435	0.351	0.315	-0.001	-0.003	0.039	0.000
223	223	ALA	0	0.012	0.004	2.546	-0.249	-1.543	4.741	-1.342	-2.105	0.002
224	224	LEU	0	-0.033	-0.014	3.908	-1.602	-0.995	0.003	-0.124	-0.487	0.000
225	225	LEU	0	0.000	0.005	5.399	-0.408	-0.362	-0.001	-0.005	-0.040	0.000
227	227	ALA	0	0.058	0.021	2.355	-0.280	-0.637	3.343	-1.257	-1.729	0.012
228	228	GLY	0	0.007	0.006	4.161	-0.306	-0.145	0.005	-0.100	-0.066	0.001
231	231	THR	0	-0.006	-0.029	3.283	-1.710	-0.243	0.204	-0.606	-1.065	0.007
274	274	PHE	0	0.085	0.029	2.659	-4.991	-2.568	5.014	-1.805	-5.632	0.005
275	275	PRO	0	0.020	0.008	4.227	-0.558	-0.166	-0.001	-0.028	-0.364	0.000
276	276	GLN	0	0.029	0.007	2.216	-4.138	-1.426	4.291	-2.048	-4.955	-0.010
277	277	MET	0	-0.012	0.007	2.474	-3.313	-0.885	1.600	-1.422	-2.606	-0.015
278	278	GLN	0	0.016	0.007	2.510	-2.099	0.040	2.642	-1.172	-3.610	-0.006
279	279	ARG	1	0.787	0.866	4.319	4.842	5.024	-0.001	-0.013	-0.168	0.000
297	297	MET	0	0.038	0.028	5.875	-0.657	-0.572	-0.001	-0.015	-0.069	0.000
299	299	ASN	0	0.023	0.024	3.081	-3.450	-2.094	0.135	-0.705	-0.786	-0.006
301	301	TRP	0	0.029	-0.016	4.387	-0.794	-0.513	-0.001	-0.011	-0.270	0.000
339	339	CYS	-1	-0.568	-0.741	4.575	-2.744	8.376	0.161	-9.249	-2.033	-0.006
377	377	GLN	0	0.036	0.018	2.198	-7.923	-7.409	5.827	-2.043	-4.298	0.025
378	378	ILE	0	0.017	0.026	2.076	-11.763	-7.747	6.699	-3.050	-7.665	-0.005
379	379	VAL	0	0.007	0.005	3.095	-0.660	-0.375	0.083	0.596	-0.964	-0.004
398	398	merge: :HM	-2	-2.169	-1.550	2.086	-432.397	-545.685	722.449	-607.340	-1.820	0.031
401	401	WAT	0	-0.009	-0.022	4.404	-0.615	-0.545	0.000	-0.018	-0.052	0.000
403	403	WAT	0	-0.035	-0.027	2.635	-1.745	-1.229	0.494	-0.449	-0.559	-0.003
404	404	WAT	0	-0.037	-0.031	3.766	0.654	0.749	0.001	-0.033	-0.063	0.000
406	406	WAT	0	-0.009	-0.011	2.785	-1.942	-1.316	0.086	-0.337	-0.375	-0.001
407	407	WAT	0	-0.046	-0.043	3.735	1.234	1.337	0.001	-0.028	-0.076	0.000
408	408	WAT	0	-0.017	-0.032	5.126	0.352	0.398	0.000	-0.002	-0.044	0.000
410	410	WAT	0	0.001	-0.018	2.562	-1.834	-1.770	1.568	-0.865	-0.768	-0.010
413	413	WAT	0	-0.015	-0.040	2.515	-2.334	-0.597	0.994	-1.389	-1.342	-0.014
414	414	WAT	0	0.003	-0.015	2.017	-0.072	-1.946	6.292	-2.367	-2.051	-0.005
419	419	WAT	0	-0.036	-0.045	2.428	-3.449	-1.987	1.624	-1.587	-1.500	-0.018
420	420	WAT	0	-0.009	-0.013	2.069	-2.489	-2.202	3.737	-2.192	-1.831	-0.003
422	422	WAT	0	-0.003	-0.020	1.874	-13.940	-19.931	14.458	-4.583	-3.885	0.011
427	427	WAT	0	-0.013	-0.018	1.791	-9.976	-14.694	10.804	-4.539	-1.547	0.031
430	430	WAT	0	-0.027	-0.031	3.181	-0.833	-0.563	0.016	-0.118	-0.168	0.000
432	432	WAT	0	0.017	0.026	3.896	-0.826	-0.748	0.000	-0.032	-0.046	0.000
433	433	WAT	0	-0.019	-0.021	3.822	-3.209	-3.066	0.001	-0.118	-0.026	0.001
1	1	ACE	0	0.081	0.013	15.644	0.000	0.000	0.000	0.000	0.000	0.000
2	2	THR	0	-0.075	-0.027	16.499	0.012	0.012	0.000	0.000	0.000	0.000
3	3	THR	0	0.005	0.013	14.171	-0.028	-0.028	0.000	0.000	0.000	0.000
4	4	ILE	0	-0.055	-0.033	13.034	0.056	0.056	0.000	0.000	0.000	0.000
5	5	ASP	-1	-0.783	-0.866	7.860	-1.839	-1.839	0.000	0.000	0.000	0.000
6	6	GLU	-1	-0.961	-0.995	8.309	-0.350	-0.350	0.000	0.000	0.000	0.000
8	8	PRO	0	0.034	0.040	5.510	0.798	0.798	0.000	0.000	0.000	0.000
9	9	GLY	0	0.058	0.045	6.611	-0.158	-0.158	0.000	0.000	0.000	0.000
11	11	ALA	0	-0.018	-0.019	7.796	-0.211	-0.211	0.000	0.000	0.000	0.000
12	12	ASP	-1	-0.961	-0.987	10.726	-0.131	-0.131	0.000	0.000	0.000	0.000
13	13	GLU	-1	-0.778	-0.861	11.240	-0.496	-0.496	0.000	0.000	0.000	0.000
14	14	THR	0	-0.047	-0.015	12.229	-0.159	-0.159	0.000	0.000	0.000	0.000
15	15	ALA	0	0.071	0.038	13.437	-0.090	-0.090	0.000	0.000	0.000	0.000
16	16	LEU	0	-0.023	-0.011	7.305	-0.189	-0.189	0.000	0.000	0.000	0.000
17	17	LEU	0	-0.025	-0.030	11.048	-0.272	-0.272	0.000	0.000	0.000	0.000
18	18	ASP	-1	-0.898	-0.935	13.480	-0.541	-0.541	0.000	0.000	0.000	0.000
19	19	TRP	0	-0.004	0.003	7.344	-0.130	-0.130	0.000	0.000	0.000	0.000
20	20	LEU	0	0.014	-0.010	8.600	-0.099	-0.099	0.000	0.000	0.000	0.000
21	21	GLY	0	-0.026	-0.008	12.454	-0.036	-0.036	0.000	0.000	0.000	0.000
22	22	THR	0	-0.050	-0.024	15.478	0.090	0.090	0.000	0.000	0.000	0.000
23	23	MET	0	-0.029	-0.010	11.014	0.155	0.155	0.000	0.000	0.000	0.000
24	24	ARG	1	0.910	0.951	14.211	1.219	1.219	0.000	0.000	0.000	0.000
25	25	GLU	-1	-0.942	-0.953	15.942	-0.646	-0.646	0.000	0.000	0.000	0.000
26	26	LYS	1	0.894	0.935	17.893	0.714	0.714	0.000	0.000	0.000	0.000
27	27	GLN	0	-0.061	-0.033	14.405	0.085	0.085	0.000	0.000	0.000	0.000
28	28	PRO	0	0.016	0.018	13.988	-0.186	-0.186	0.000	0.000	0.000	0.000
29	29	VAL	0	0.012	-0.016	13.246	-0.231	-0.231	0.000	0.000	0.000	0.000
30	30	TRP	0	0.006	0.013	6.366	0.174	0.174	0.000	0.000	0.000	0.000
31	31	GLN	0	-0.022	-0.024	10.379	-0.254	-0.254	0.000	0.000	0.000	0.000
32	32	ASP	-1	-0.743	-0.816	5.479	-4.511	-4.511	0.000	0.000	0.000	0.000
33	33	ARG	1	0.861	0.907	7.943	0.966	0.966	0.000	0.000	0.000	0.000
34	34	TYR	0	-0.115	-0.084	5.058	0.336	0.336	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	-0.024	-0.024	0.000	0.000	0.000	0.000
37	37	TRP	0	0.012	-0.010	8.281	0.363	0.363	0.000	0.000	0.000	0.000
39	39	VAL	0	0.025	0.018	8.704	0.580	0.580	0.000	0.000	0.000	0.000
40	40	PHE	0	0.030	0.012	8.638	-0.289	-0.289	0.000	0.000	0.000	0.000
41	41	ARG	1	0.928	0.982	12.534	1.232	1.232	0.000	0.000	0.000	0.000
42	42	HIS	0	0.034	0.002	15.012	-0.268	-0.268	0.000	0.000	0.000	0.000
43	43	ALA	0	-0.002	0.006	15.887	-0.044	-0.044	0.000	0.000	0.000	0.000
44	44	ASP	-1	-0.869	-0.922	15.695	-1.354	-1.354	0.000	0.000	0.000	0.000
45	45	VAL	0	0.026	0.006	10.607	-0.151	-0.151	0.000	0.000	0.000	0.000
46	46	GLN	0	0.000	-0.009	12.076	-0.052	-0.052	0.000	0.000	0.000	0.000
47	47	THR	0	-0.090	-0.057	13.873	0.122	0.122	0.000	0.000	0.000	0.000
48	48	VAL	0	-0.017	-0.013	10.777	0.093	0.093	0.000	0.000	0.000	0.000
49	49	LEU	0	-0.025	0.005	7.046	-0.023	-0.023	0.000	0.000	0.000	0.000
50	50	ARG	1	0.895	0.955	10.382	1.156	1.156	0.000	0.000	0.000	0.000
51	51	ASP	-1	-0.915	-0.937	13.529	-0.934	-0.934	0.000	0.000	0.000	0.000
52	52	THR	0	0.048	0.019	11.227	-0.091	-0.091	0.000	0.000	0.000	0.000
53	53	ALA	0	-0.034	-0.004	13.766	0.120	0.120	0.000	0.000	0.000	0.000
54	54	THR	0	-0.067	-0.054	16.858	0.088	0.088	0.000	0.000	0.000	0.000
55	55	PHE	0	-0.001	-0.002	12.033	-0.072	-0.072	0.000	0.000	0.000	0.000
56	56	SER	0	-0.043	-0.043	11.878	0.107	0.107	0.000	0.000	0.000	0.000
57	57	SER	0	-0.004	-0.040	6.588	-0.538	-0.538	0.000	0.000	0.000	0.000
58	58	ASP	-1	-0.816	-0.870	6.978	-2.304	-2.304	0.000	0.000	0.000	0.000
59	59	PRO	0	-0.032	0.000	5.892	-0.092	-0.092	0.000	0.000	0.000	0.000
60	60	THR	0	-0.041	-0.026	8.718	0.240	0.240	0.000	0.000	0.000	0.000
61	61	ARG	1	0.884	0.934	11.824	1.309	1.309	0.000	0.000	0.000	0.000
62	62	VAL	0	0.024	0.014	12.132	0.122	0.122	0.000	0.000	0.000	0.000
63	63	ILE	0	-0.039	0.002	12.448	0.078	0.078	0.000	0.000	0.000	0.000
64	64	GLU	-1	-0.920	-0.973	15.255	-0.531	-0.531	0.000	0.000	0.000	0.000
65	65	GLY	0	-0.081	-0.032	16.992	0.111	0.111	0.000	0.000	0.000	0.000
66	66	ALA	0	-0.001	0.000	14.862	-0.032	-0.032	0.000	0.000	0.000	0.000
67	67	SER	0	-0.028	-0.048	13.412	0.161	0.161	0.000	0.000	0.000	0.000
68	68	PRO	0	-0.034	0.027	9.319	0.069	0.069	0.000	0.000	0.000	0.000
69	69	THR	0	0.040	-0.019	7.821	0.177	0.177	0.000	0.000	0.000	0.000
70	70	PRO	0	0.040	0.016	7.511	0.636	0.636	0.000	0.000	0.000	0.000
76	76	ILE	0	0.007	0.007	6.914	0.028	0.028	0.000	0.000	0.000	0.000
77	77	ASP	-1	-0.715	-0.816	8.810	-1.669	-1.669	0.000	0.000	0.000	0.000
78	78	PRO	0	-0.070	-0.025	11.916	0.318	0.318	0.000	0.000	0.000	0.000
79	79	PRO	0	-0.013	-0.013	14.099	-0.107	-0.107	0.000	0.000	0.000	0.000
80	80	GLU	-1	-0.894	-0.952	10.704	0.792	0.792	0.000	0.000	0.000	0.000
81	81	HIS	0	-0.027	-0.037	6.550	-0.023	-0.023	0.000	0.000	0.000	0.000
82	82	ARG	1	0.991	0.986	10.349	0.051	0.051	0.000	0.000	0.000	0.000
83	83	ALA	0	-0.046	-0.025	12.875	0.044	0.044	0.000	0.000	0.000	0.000
84	84	LEU	0	0.076	0.036	6.975	0.046	0.046	0.000	0.000	0.000	0.000
85	85	ARG	1	0.820	0.882	6.953	-0.898	-0.898	0.000	0.000	0.000	0.000
86	86	LYS	1	0.892	0.946	9.421	-0.426	-0.426	0.000	0.000	0.000	0.000
87	87	VAL	0	0.033	0.021	12.034	-0.032	-0.032	0.000	0.000	0.000	0.000
88	88	VAL	0	0.052	0.043	7.309	-0.099	-0.099	0.000	0.000	0.000	0.000
89	89	SER	0	-0.078	-0.021	10.484	-0.068	-0.068	0.000	0.000	0.000	0.000
90	90	SER	0	-0.072	-0.049	11.893	-0.153	-0.153	0.000	0.000	0.000	0.000
91	91	ALA	0	0.043	0.024	12.487	-0.105	-0.105	0.000	0.000	0.000	0.000
92	92	PHE	0	0.039	0.012	7.075	-0.068	-0.068	0.000	0.000	0.000	0.000
93	93	THR	0	-0.018	0.001	11.993	-0.028	-0.028	0.000	0.000	0.000	0.000
94	94	PRO	0	0.031	-0.015	14.010	0.033	0.033	0.000	0.000	0.000	0.000
95	95	ARG	1	0.902	0.965	15.181	-0.647	-0.647	0.000	0.000	0.000	0.000
96	96	THR	0	0.093	0.041	14.757	-0.027	-0.027	0.000	0.000	0.000	0.000
97	97	ILE	0	0.028	0.023	10.259	0.011	0.011	0.000	0.000	0.000	0.000
98	98	SER	0	-0.002	-0.004	13.717	-0.021	-0.021	0.000	0.000	0.000	0.000
99	99	ASP	-1	-0.944	-0.977	16.697	0.564	0.564	0.000	0.000	0.000	0.000
100	100	LEU	0	0.011	0.006	12.517	-0.030	-0.030	0.000	0.000	0.000	0.000
101	101	GLU	-1	-0.847	-0.890	16.570	0.467	0.467	0.000	0.000	0.000	0.000
102	102	PRO	0	-0.053	-0.032	18.493	-0.026	-0.026	0.000	0.000	0.000	0.000
103	103	ARG	1	0.817	0.869	18.175	-0.638	-0.638	0.000	0.000	0.000	0.000
104	104	ILE	0	0.072	0.025	13.720	-0.006	-0.006	0.000	0.000	0.000	0.000
105	105	ARG	1	0.730	0.858	17.442	-0.444	-0.444	0.000	0.000	0.000	0.000
106	106	ASP	-1	-0.907	-0.939	20.833	0.455	0.455	0.000	0.000	0.000	0.000
107	107	VAL	0	0.029	0.014	17.470	-0.024	-0.024	0.000	0.000	0.000	0.000
108	108	THR	0	-0.010	-0.031	18.363	-0.003	-0.003	0.000	0.000	0.000	0.000
109	109	ARG	1	0.814	0.870	20.190	-0.385	-0.385	0.000	0.000	0.000	0.000
110	110	SER	0	-0.006	-0.016	23.315	-0.041	-0.041	0.000	0.000	0.000	0.000
111	111	LEU	0	0.020	0.019	18.647	-0.021	-0.021	0.000	0.000	0.000	0.000
112	112	LEU	0	-0.017	-0.007	22.010	-0.023	-0.023	0.000	0.000	0.000	0.000
113	113	ALA	0	-0.101	-0.053	24.509	-0.031	-0.031	0.000	0.000	0.000	0.000
114	114	ASP	-1	-0.912	-0.958	26.676	0.348	0.348	0.000	0.000	0.000	0.000
115	115	ALA	0	-0.060	-0.012	25.409	-0.014	-0.014	0.000	0.000	0.000	0.000
116	116	GLY	0	-0.033	-0.017	27.348	-0.011	-0.011	0.000	0.000	0.000	0.000
117	117	GLU	-1	-0.856	-0.903	29.556	0.213	0.213	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	0.008	0.008	0.000	0.000	0.000	0.000
120	120	ASP	-1	-0.719	-0.815	20.518	0.563	0.563	0.000	0.000	0.000	0.000
121	121	LEU	0	0.006	0.002	18.717	0.009	0.009	0.000	0.000	0.000	0.000
122	122	VAL	0	-0.049	-0.028	15.552	0.027	0.027	0.000	0.000	0.000	0.000
123	123	ASP	-1	-0.839	-0.950	17.841	0.672	0.672	0.000	0.000	0.000	0.000
124	124	VAL	0	-0.057	-0.008	20.064	-0.007	-0.007	0.000	0.000	0.000	0.000
125	125	LEU	0	0.011	-0.013	17.489	-0.003	-0.003	0.000	0.000	0.000	0.000
126	126	ALA	0	-0.018	-0.008	14.703	0.055	0.055	0.000	0.000	0.000	0.000
127	127	PHE	0	0.036	0.037	12.394	0.121	0.121	0.000	0.000	0.000	0.000
128	128	PRO	0	0.072	0.040	13.722	0.078	0.078	0.000	0.000	0.000	0.000
129	129	LEU	0	0.004	0.002	14.153	0.004	0.004	0.000	0.000	0.000	0.000
130	130	PRO	0	-0.053	-0.006	9.462	0.013	0.013	0.000	0.000	0.000	0.000
131	131	VAL	0	0.033	0.010	10.820	0.114	0.114	0.000	0.000	0.000	0.000
132	132	THR	0	-0.014	-0.009	12.465	0.006	0.006	0.000	0.000	0.000	0.000
133	133	ILE	0	-0.037	-0.016	11.921	-0.006	-0.006	0.000	0.000	0.000	0.000
134	134	VAL	0	0.015	-0.005	7.346	0.027	0.027	0.000	0.000	0.000	0.000
135	135	ALA	0	0.004	0.010	10.522	0.052	0.052	0.000	0.000	0.000	0.000
136	136	GLU	-1	-0.800	-0.870	13.436	0.656	0.656	0.000	0.000	0.000	0.000
137	137	LEU	0	-0.061	-0.013	9.507	-0.029	-0.029	0.000	0.000	0.000	0.000
138	138	LEU	0	-0.035	-0.029	9.615	-0.001	-0.001	0.000	0.000	0.000	0.000
139	139	GLY	0	0.002	0.010	13.542	-0.040	-0.040	0.000	0.000	0.000	0.000
140	140	LEU	0	-0.059	-0.034	13.495	-0.047	-0.047	0.000	0.000	0.000	0.000
141	141	PRO	0	-0.030	-0.013	17.476	-0.040	-0.040	0.000	0.000	0.000	0.000
142	142	PRO	0	-0.005	-0.019	18.497	0.049	0.049	0.000	0.000	0.000	0.000
143	143	MET	0	-0.059	-0.019	14.944	0.033	0.033	0.000	0.000	0.000	0.000
144	144	ASP	-1	-0.941	-0.957	18.349	0.553	0.553	0.000	0.000	0.000	0.000
145	145	HIS	0	-0.021	-0.010	16.089	-0.033	-0.033	0.000	0.000	0.000	0.000
146	146	GLU	-1	-0.882	-0.954	16.713	0.745	0.745	0.000	0.000	0.000	0.000
147	147	GLN	0	-0.075	-0.034	16.983	-0.036	-0.036	0.000	0.000	0.000	0.000
148	148	PHE	0	0.049	0.026	10.856	0.010	0.010	0.000	0.000	0.000	0.000
149	149	GLY	0	0.026	0.032	11.501	0.009	0.009	0.000	0.000	0.000	0.000
150	150	ASP	-1	-0.894	-0.970	11.795	1.074	1.074	0.000	0.000	0.000	0.000
151	151	TRP	0	0.021	0.006	9.498	-0.011	-0.011	0.000	0.000	0.000	0.000
152	152	SER	0	-0.057	-0.036	7.441	0.078	0.078	0.000	0.000	0.000	0.000
153	153	GLY	0	0.011	-0.008	8.672	0.166	0.166	0.000	0.000	0.000	0.000
154	154	ALA	0	0.002	0.005	11.084	0.124	0.124	0.000	0.000	0.000	0.000
156	156	VAL	0	-0.001	-0.016	5.582	0.058	0.058	0.000	0.000	0.000	0.000
157	157	ASP	-1	-1.004	-1.004	6.809	2.166	2.166	0.000	0.000	0.000	0.000
159	159	GLN	0	-0.030	-0.035	7.425	0.665	0.665	0.000	0.000	0.000	0.000
165	165	ASP	-1	-0.826	-0.897	8.143	-0.490	-0.490	0.000	0.000	0.000	0.000
166	166	PRO	0	0.013	-0.016	10.096	-0.068	-0.068	0.000	0.000	0.000	0.000
167	167	ALA	0	0.012	0.012	12.161	0.171	0.171	0.000	0.000	0.000	0.000
169	169	ALA	0	0.015	0.004	8.644	0.082	0.082	0.000	0.000	0.000	0.000
170	170	GLU	-1	-0.969	-0.979	9.955	0.197	0.197	0.000	0.000	0.000	0.000
171	171	ARG	1	0.941	0.961	10.111	-0.200	-0.200	0.000	0.000	0.000	0.000
172	172	ILE	0	0.023	0.016	5.085	0.391	0.391	0.000	0.000	0.000	0.000
173	173	ALA	0	0.026	0.013	8.612	0.494	0.494	0.000	0.000	0.000	0.000
174	174	ASP	-1	-1.005	-1.007	10.177	0.703	0.703	0.000	0.000	0.000	0.000
175	175	VAL	0	-0.022	-0.003	8.389	0.109	0.109	0.000	0.000	0.000	0.000
176	176	LEU	0	-0.020	-0.013	4.904	0.188	0.188	0.000	0.000	0.000	0.000
177	177	ASN	0	-0.012	0.012	8.650	0.121	0.121	0.000	0.000	0.000	0.000
178	178	PRO	0	0.044	0.023	12.064	0.025	0.025	0.000	0.000	0.000	0.000
179	179	LEU	0	0.000	-0.001	9.396	-0.026	-0.026	0.000	0.000	0.000	0.000
180	180	THR	0	0.067	0.008	9.362	0.159	0.159	0.000	0.000	0.000	0.000
181	181	ALA	0	-0.043	-0.017	11.366	-0.045	-0.045	0.000	0.000	0.000	0.000
182	182	TYR	0	-0.029	-0.019	14.477	-0.060	-0.060	0.000	0.000	0.000	0.000
183	183	LEU	0	0.036	-0.004	10.282	-0.073	-0.073	0.000	0.000	0.000	0.000
184	184	LYS	1	0.897	0.958	14.020	-0.821	-0.821	0.000	0.000	0.000	0.000
185	185	ALA	0	-0.050	-0.014	15.020	-0.073	-0.073	0.000	0.000	0.000	0.000
186	186	ARG	1	0.888	0.956	15.632	-0.825	-0.825	0.000	0.000	0.000	0.000
187	187	CYS	0	-0.046	-0.024	13.380	0.033	0.033	0.000	0.000	0.000	0.000
188	188	ALA	0	0.030	0.014	16.140	-0.067	-0.067	0.000	0.000	0.000	0.000
189	189	GLU	-1	-0.956	-0.979	19.398	0.607	0.607	0.000	0.000	0.000	0.000
190	190	ARG	1	0.870	0.920	18.219	-0.785	-0.785	0.000	0.000	0.000	0.000
191	191	ARG	1	0.773	0.855	15.289	-0.875	-0.875	0.000	0.000	0.000	0.000
192	192	ALA	0	-0.092	-0.036	20.730	-0.053	-0.053	0.000	0.000	0.000	0.000
193	193	ASP	-1	-1.003	-1.003	23.341	0.434	0.434	0.000	0.000	0.000	0.000
194	194	PRO	0	-0.009	-0.001	21.485	0.035	0.035	0.000	0.000	0.000	0.000
195	195	GLY	0	0.070	0.036	21.342	-0.047	-0.047	0.000	0.000	0.000	0.000
196	196	ASP	-1	-0.985	-1.007	20.490	0.580	0.580	0.000	0.000	0.000	0.000
197	197	ASP	-1	-0.782	-0.832	16.637	0.891	0.891	0.000	0.000	0.000	0.000
198	198	LEU	0	-0.001	-0.019	9.629	0.009	0.009	0.000	0.000	0.000	0.000
199	199	ILE	0	0.038	0.023	12.890	0.103	0.103	0.000	0.000	0.000	0.000
200	200	SER	0	0.006	-0.025	14.464	-0.039	-0.039	0.000	0.000	0.000	0.000
201	201	ARG	1	0.766	0.883	15.475	-0.911	-0.911	0.000	0.000	0.000	0.000
202	202	LEU	0	-0.026	-0.025	9.865	0.006	0.006	0.000	0.000	0.000	0.000
203	203	VAL	0	-0.052	-0.012	13.559	-0.032	-0.032	0.000	0.000	0.000	0.000
204	204	LEU	0	-0.029	-0.018	16.287	-0.082	-0.082	0.000	0.000	0.000	0.000
205	205	ALA	0	-0.042	0.004	14.157	-0.058	-0.058	0.000	0.000	0.000	0.000
206	206	GLU	-1	-0.913	-0.982	16.192	0.484	0.484	0.000	0.000	0.000	0.000
207	207	VAL	0	-0.100	-0.047	16.331	-0.046	-0.046	0.000	0.000	0.000	0.000
208	208	ASP	-1	-0.973	-0.990	18.171	0.325	0.325	0.000	0.000	0.000	0.000
209	209	GLY	0	-0.030	-0.003	20.745	-0.032	-0.032	0.000	0.000	0.000	0.000
210	210	ARG	1	0.736	0.841	11.989	-0.895	-0.895	0.000	0.000	0.000	0.000
211	211	ALA	0	0.094	0.051	16.308	0.053	0.053	0.000	0.000	0.000	0.000
212	212	LEU	0	0.005	0.000	10.365	0.072	0.072	0.000	0.000	0.000	0.000
213	213	ASP	-1	-0.813	-0.889	13.625	0.870	0.870	0.000	0.000	0.000	0.000
214	214	ASP	-1	-0.821	-0.930	13.217	0.987	0.987	0.000	0.000	0.000	0.000
215	215	GLU	-1	-0.899	-0.916	11.319	0.986	0.986	0.000	0.000	0.000	0.000
216	216	GLU	-1	-0.796	-0.881	9.035	1.409	1.409	0.000	0.000	0.000	0.000
217	217	ALA	0	-0.007	-0.006	8.216	0.540	0.540	0.000	0.000	0.000	0.000
218	218	ALA	0	0.038	0.040	9.630	0.195	0.195	0.000	0.000	0.000	0.000
219	219	ASN	0	-0.007	-0.007	6.605	0.001	0.001	0.000	0.000	0.000	0.000
222	222	THR	0	-0.007	-0.013	6.692	-0.356	-0.356	0.000	0.000	0.000	0.000
226	226	LEU	0	-0.006	0.004	4.817	-0.240	-0.240	0.000	0.000	0.000	0.000
229	229	HIS	1	0.819	0.934	7.057	-1.463	-1.463	0.000	0.000	0.000	0.000
230	230	ILE	0	0.102	0.027	5.365	-0.141	-0.141	0.000	0.000	0.000	0.000
232	232	THR	0	-0.058	-0.058	6.726	-0.271	-0.271	0.000	0.000	0.000	0.000
233	233	THR	0	-0.045	-0.029	9.519	-0.147	-0.147	0.000	0.000	0.000	0.000
234	234	VAL	0	0.019	0.028	9.073	-0.121	-0.121	0.000	0.000	0.000	0.000
235	235	LEU	0	-0.048	-0.025	9.758	-0.166	-0.166	0.000	0.000	0.000	0.000
236	236	LEU	0	0.059	0.020	11.600	-0.123	-0.123	0.000	0.000	0.000	0.000
237	237	GLY	0	0.053	0.023	14.638	-0.067	-0.067	0.000	0.000	0.000	0.000
238	238	ASN	0	-0.041	-0.022	11.789	0.037	0.037	0.000	0.000	0.000	0.000
239	239	ILE	0	-0.009	0.014	14.571	-0.087	-0.087	0.000	0.000	0.000	0.000
240	240	VAL	0	0.011	0.013	17.344	-0.049	-0.049	0.000	0.000	0.000	0.000
241	241	ARG	1	0.933	0.960	13.372	-0.134	-0.134	0.000	0.000	0.000	0.000
242	242	THR	0	-0.005	-0.013	17.756	-0.067	-0.067	0.000	0.000	0.000	0.000
243	243	LEU	0	0.008	0.006	20.463	-0.036	-0.036	0.000	0.000	0.000	0.000
244	244	ASP	-1	-0.868	-0.889	22.851	0.120	0.120	0.000	0.000	0.000	0.000
245	245	GLU	-1	-0.856	-0.907	19.618	-0.082	-0.082	0.000	0.000	0.000	0.000
246	246	HIS	1	0.768	0.873	21.634	0.063	0.063	0.000	0.000	0.000	0.000
247	247	PRO	0	0.056	0.048	26.410	0.009	0.009	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	0.014	0.014	0.000	0.000	0.000	0.000
250	250	TRP	0	0.027	0.027	22.662	0.021	0.021	0.000	0.000	0.000	0.000
251	251	ASP	-1	-0.825	-0.899	26.825	0.115	0.115	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	0.005	0.005	0.000	0.000	0.000	0.000
254	254	ALA	0	0.005	-0.006	26.400	0.019	0.019	0.000	0.000	0.000	0.000
255	255	GLU	-1	-1.008	-1.000	29.016	0.080	0.080	0.000	0.000	0.000	0.000
256	256	ASP	-1	-0.952	-0.986	28.571	0.132	0.132	0.000	0.000	0.000	0.000
257	257	PRO	0	0.051	0.016	25.036	0.000	0.000	0.000	0.000	0.000	0.000
258	258	GLY	0	0.011	0.019	23.826	0.029	0.029	0.000	0.000	0.000	0.000
259	259	ARG	1	0.863	0.914	24.055	-0.080	-0.080	0.000	0.000	0.000	0.000
260	260	ILE	0	-0.006	0.018	19.070	-0.017	-0.017	0.000	0.000	0.000	0.000
261	261	PRO	0	0.003	-0.002	17.738	0.013	0.013	0.000	0.000	0.000	0.000
262	262	ALA	0	0.005	0.009	17.565	-0.002	-0.002	0.000	0.000	0.000	0.000
263	263	ILE	0	0.025	0.011	18.933	-0.058	-0.058	0.000	0.000	0.000	0.000
264	264	VAL	0	0.002	0.009	13.379	-0.038	-0.038	0.000	0.000	0.000	0.000
265	265	GLU	-1	-0.812	-0.873	14.064	0.204	0.204	0.000	0.000	0.000	0.000
266	266	GLU	-1	-0.697	-0.789	15.185	-0.415	-0.415	0.000	0.000	0.000	0.000
267	267	VAL	0	-0.034	-0.025	14.177	-0.099	-0.099	0.000	0.000	0.000	0.000
268	268	LEU	0	0.007	0.009	9.136	-0.092	-0.092	0.000	0.000	0.000	0.000
269	269	ARG	1	0.724	0.847	11.803	0.251	0.251	0.000	0.000	0.000	0.000
270	270	TYR	0	-0.037	-0.033	14.255	-0.192	-0.192	0.000	0.000	0.000	0.000
271	271	ARG	1	0.749	0.793	12.641	0.095	0.095	0.000	0.000	0.000	0.000
272	272	PRO	0	-0.021	0.016	8.395	0.243	0.243	0.000	0.000	0.000	0.000
273	273	PRO	0	0.011	-0.008	6.464	-0.238	-0.238	0.000	0.000	0.000	0.000
280	280	THR	0	0.057	0.016	8.223	-0.320	-0.320	0.000	0.000	0.000	0.000
281	281	THR	0	-0.074	-0.038	11.400	0.277	0.277	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	1.204	1.204	0.000	0.000	0.000	0.000
284	284	ALA	0	0.035	0.022	19.180	-0.120	-0.120	0.000	0.000	0.000	0.000
285	285	THR	0	-0.064	-0.032	17.474	0.145	0.145	0.000	0.000	0.000	0.000
286	286	GLU	-1	-0.877	-0.940	19.381	-0.940	-0.940	0.000	0.000	0.000	0.000
287	287	VAL	0	-0.012	0.001	15.411	-0.011	-0.011	0.000	0.000	0.000	0.000
288	288	ALA	0	0.022	0.021	18.262	0.008	0.008	0.000	0.000	0.000	0.000
289	289	GLY	0	-0.057	-0.022	19.932	0.076	0.076	0.000	0.000	0.000	0.000
290	290	VAL	0	-0.011	-0.001	16.974	0.101	0.101	0.000	0.000	0.000	0.000
291	291	PRO	0	-0.030	-0.015	19.043	-0.073	-0.073	0.000	0.000	0.000	0.000
292	292	ILE	0	0.013	0.000	13.915	-0.074	-0.074	0.000	0.000	0.000	0.000
293	293	PRO	0	-0.010	0.005	16.075	0.148	0.148	0.000	0.000	0.000	0.000
294	294	ALA	0	-0.019	0.002	17.056	-0.127	-0.127	0.000	0.000	0.000	0.000
295	295	ASP	-1	-0.873	-0.955	15.639	-1.271	-1.271	0.000	0.000	0.000	0.000
296	296	VAL	0	-0.011	0.005	12.310	-0.084	-0.084	0.000	0.000	0.000	0.000
298	298	VAL	0	-0.035	-0.030	8.656	0.289	0.289	0.000	0.000	0.000	0.000
300	300	THR	0	-0.021	-0.021	6.335	0.873	0.873	0.000	0.000	0.000	0.000
302	302	VAL	0	0.019	0.008	7.247	0.749	0.749	0.000	0.000	0.000	0.000
303	303	LEU	0	0.003	0.011	8.146	0.518	0.518	0.000	0.000	0.000	0.000
304	304	SER	0	-0.030	-0.020	10.033	0.473	0.473	0.000	0.000	0.000	0.000
305	305	ALA	0	0.016	0.008	11.759	0.284	0.284	0.000	0.000	0.000	0.000
306	306	ASN	0	-0.043	-0.040	11.520	0.274	0.274	0.000	0.000	0.000	0.000
307	307	ARG	1	0.790	0.891	14.315	0.903	0.903	0.000	0.000	0.000	0.000
308	308	ASP	-1	-0.793	-0.895	16.299	-0.971	-0.971	0.000	0.000	0.000	0.000
309	309	SER	0	0.010	0.004	17.963	0.063	0.063	0.000	0.000	0.000	0.000
310	310	ASP	-1	-0.950	-0.966	20.921	-0.670	-0.670	0.000	0.000	0.000	0.000
311	311	ALA	0	-0.080	-0.049	18.664	0.011	0.011	0.000	0.000	0.000	0.000
312	312	HIS	1	0.780	0.892	16.475	0.825	0.825	0.000	0.000	0.000	0.000
313	313	ASP	-1	-0.871	-0.928	21.603	-0.354	-0.354	0.000	0.000	0.000	0.000
314	314	ASP	-1	-0.839	-0.888	24.911	-0.272	-0.272	0.000	0.000	0.000	0.000
315	315	PRO	0	0.021	0.029	19.268	0.041	0.041	0.000	0.000	0.000	0.000
316	316	ASP	-1	-0.804	-0.894	18.239	-0.697	-0.697	0.000	0.000	0.000	0.000
317	317	ARG	1	0.816	0.904	20.595	0.291	0.291	0.000	0.000	0.000	0.000
318	318	PHE	0	-0.022	-0.013	19.122	-0.021	-0.021	0.000	0.000	0.000	0.000
319	319	ASP	-1	-0.873	-0.965	22.157	-0.101	-0.101	0.000	0.000	0.000	0.000
320	320	PRO	0	-0.011	-0.005	21.294	-0.014	-0.014	0.000	0.000	0.000	0.000
321	321	SER	0	-0.031	-0.004	22.364	0.029	0.029	0.000	0.000	0.000	0.000
322	322	ARG	1	0.770	0.870	20.131	0.319	0.319	0.000	0.000	0.000	0.000
323	323	LYS	1	0.894	0.938	22.445	0.144	0.144	0.000	0.000	0.000	0.000
324	324	SER	0	0.052	0.025	18.845	-0.076	-0.076	0.000	0.000	0.000	0.000
325	325	GLY	0	-0.007	-0.004	21.073	0.053	0.053	0.000	0.000	0.000	0.000
326	326	GLY	0	-0.003	-0.005	20.647	0.001	0.001	0.000	0.000	0.000	0.000
327	327	ALA	0	0.005	0.012	15.949	-0.055	-0.055	0.000	0.000	0.000	0.000
328	328	ALA	0	-0.050	-0.020	15.217	0.069	0.069	0.000	0.000	0.000	0.000
329	329	GLN	0	-0.037	-0.037	10.448	-0.338	-0.338	0.000	0.000	0.000	0.000
330	330	LEU	0	0.040	0.024	10.596	0.028	0.028	0.000	0.000	0.000	0.000
331	331	SER	0	-0.030	-0.040	8.379	-0.486	-0.486	0.000	0.000	0.000	0.000
332	332	PHE	0	0.081	0.003	5.618	-0.614	-0.614	0.000	0.000	0.000	0.000
333	333	GLY	0	0.079	0.046	6.637	0.084	0.084	0.000	0.000	0.000	0.000
334	334	HIS	0	-0.006	-0.020	7.574	0.486	0.486	0.000	0.000	0.000	0.000
335	335	GLY	0	-0.009	0.029	10.244	-0.249	-0.249	0.000	0.000	0.000	0.000
336	336	VAL	0	-0.034	-0.030	10.055	0.136	0.136	0.000	0.000	0.000	0.000
337	337	HIS	1	0.891	0.948	5.463	1.267	1.267	0.000	0.000	0.000	0.000
338	338	PHE	0	-0.047	-0.007	5.913	0.123	0.123	0.000	0.000	0.000	0.000
340	340	LEU	0	-0.001	-0.060	5.703	-0.812	-0.812	0.000	0.000	0.000	0.000
341	341	GLY	0	0.188	-0.072	5.173	-0.895	-0.895	0.000	0.000	0.000	0.000
342	342	ALA	0	0.127	-0.042	6.116	-0.724	-0.724	0.000	0.000	0.000	0.000
343	343	PRO	0	-0.135	-0.072	8.118	-0.446	-0.446	0.000	0.000	0.000	0.000
344	344	LEU	0	0.038	0.026	7.645	-0.208	-0.208	0.000	0.000	0.000	0.000
345	345	ALA	0	0.014	0.025	7.157	-0.233	-0.233	0.000	0.000	0.000	0.000
346	346	ARG	1	0.825	0.876	9.296	-0.822	-0.822	0.000	0.000	0.000	0.000
347	347	LEU	0	-0.040	0.007	12.388	-0.173	-0.173	0.000	0.000	0.000	0.000
348	348	GLU	-1	-0.745	-0.854	9.684	1.307	1.307	0.000	0.000	0.000	0.000
349	349	ASN	0	-0.026	-0.051	10.633	-0.201	-0.201	0.000	0.000	0.000	0.000
350	350	ARG	1	0.842	0.903	14.376	-0.573	-0.573	0.000	0.000	0.000	0.000
351	351	VAL	0	-0.011	-0.009	17.046	-0.065	-0.065	0.000	0.000	0.000	0.000
352	352	ALA	0	0.043	0.018	16.599	-0.048	-0.048	0.000	0.000	0.000	0.000
353	353	LEU	0	-0.003	0.004	18.489	-0.046	-0.046	0.000	0.000	0.000	0.000
354	354	GLU	-1	-0.792	-0.883	20.390	0.352	0.352	0.000	0.000	0.000	0.000
355	355	GLU	-1	-0.803	-0.859	21.698	0.341	0.341	0.000	0.000	0.000	0.000
356	356	ILE	0	-0.004	0.008	20.541	-0.019	-0.019	0.000	0.000	0.000	0.000
357	357	ILE	0	-0.035	-0.014	23.970	-0.028	-0.028	0.000	0.000	0.000	0.000
358	358	ALA	0	-0.047	-0.017	26.236	-0.021	-0.021	0.000	0.000	0.000	0.000
359	359	ARG	1	0.878	0.957	27.164	-0.315	-0.315	0.000	0.000	0.000	0.000
360	360	PHE	0	0.025	-0.023	25.514	-0.013	-0.013	0.000	0.000	0.000	0.000
361	361	GLY	0	-0.017	0.016	28.743	-0.019	-0.019	0.000	0.000	0.000	0.000
362	362	ARG	1	0.768	0.847	26.344	-0.138	-0.138	0.000	0.000	0.000	0.000
363	363	LEU	0	-0.006	-0.002	22.929	0.015	0.015	0.000	0.000	0.000	0.000
364	364	THR	0	-0.068	-0.049	26.064	-0.022	-0.022	0.000	0.000	0.000	0.000
365	365	VAL	0	-0.005	-0.030	21.604	0.026	0.026	0.000	0.000	0.000	0.000
366	366	ASP	-1	-0.879	-0.933	24.473	0.222	0.222	0.000	0.000	0.000	0.000
367	367	ARG	1	0.850	0.911	20.929	-0.124	-0.124	0.000	0.000	0.000	0.000
368	368	ASP	-1	-0.896	-0.936	25.413	0.172	0.172	0.000	0.000	0.000	0.000
369	369	ASP	-1	-0.971	-0.967	26.790	0.263	0.263	0.000	0.000	0.000	0.000
370	370	GLU	-1	-0.890	-0.939	20.632	0.513	0.513	0.000	0.000	0.000	0.000
371	371	ARG	1	0.906	0.947	18.254	-0.243	-0.243	0.000	0.000	0.000	0.000
372	372	LEU	0	0.001	0.001	16.706	0.028	0.028	0.000	0.000	0.000	0.000
373	373	ARG	1	0.869	0.925	15.419	-0.607	-0.607	0.000	0.000	0.000	0.000
374	374	HIS	0	0.006	-0.009	11.078	0.016	0.016	0.000	0.000	0.000	0.000
375	375	PHE	0	0.028	0.004	7.466	0.095	0.095	0.000	0.000	0.000	0.000
376	376	GLU	-1	-0.906	-0.938	6.637	1.789	1.789	0.000	0.000	0.000	0.000
380	380	LEU	0	-0.006	0.020	5.682	0.176	0.176	0.000	0.000	0.000	0.000
381	381	GLY	0	0.013	-0.013	8.364	0.045	0.045	0.000	0.000	0.000	0.000
382	382	THR	0	-0.098	-0.062	10.981	0.137	0.137	0.000	0.000	0.000	0.000
383	383	ARG	1	1.003	1.013	11.982	-1.166	-1.166	0.000	0.000	0.000	0.000
384	384	HIS	1	0.848	0.914	14.827	-0.712	-0.712	0.000	0.000	0.000	0.000
385	385	LEU	0	-0.053	-0.018	17.867	-0.016	-0.016	0.000	0.000	0.000	0.000
386	386	PRO	0	0.035	0.046	20.088	0.003	0.003	0.000	0.000	0.000	0.000
387	387	VAL	0	-0.023	-0.015	22.898	-0.026	-0.026	0.000	0.000	0.000	0.000
388	388	LEU	0	0.046	0.016	25.826	0.005	0.005	0.000	0.000	0.000	0.000
389	389	ALA	0	-0.023	-0.010	28.519	-0.006	-0.006	0.000	0.000	0.000	0.000
390	390	GLY	0	0.013	0.010	30.196	-0.009	-0.009	0.000	0.000	0.000	0.000
391	391	SER	0	-0.030	-0.015	32.267	-0.014	-0.014	0.000	0.000	0.000	0.000
392	392	SER	0	0.048	-0.016	31.838	0.017	0.017	0.000	0.000	0.000	0.000
393	393	PRO	0	-0.045	-0.013	32.017	-0.010	-0.010	0.000	0.000	0.000	0.000
394	394	ARG	1	0.933	0.972	32.818	-0.225	-0.225	0.000	0.000	0.000	0.000
395	395	GLN	0	-0.073	-0.047	35.414	-0.017	-0.017	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
400	400	WAT	0	-0.028	-0.048	5.725	0.397	0.397	0.000	0.000	0.000	0.000
402	402	WAT	0	-0.026	-0.035	6.375	0.414	0.414	0.000	0.000	0.000	0.000
405	405	WAT	0	-0.019	-0.024	7.561	-0.071	-0.071	0.000	0.000	0.000	0.000
409	409	WAT	0	-0.007	-0.011	7.665	0.181	0.181	0.000	0.000	0.000	0.000
411	411	WAT	0	-0.019	-0.023	5.611	-0.254	-0.254	0.000	0.000	0.000	0.000
412	412	WAT	0	-0.041	-0.046	7.126	0.417	0.417	0.000	0.000	0.000	0.000
415	415	WAT	0	-0.029	-0.025	6.239	0.272	0.272	0.000	0.000	0.000	0.000
416	416	WAT	0	-0.030	-0.043	7.993	0.110	0.110	0.000	0.000	0.000	0.000
417	417	WAT	0	-0.045	-0.053	7.952	0.076	0.076	0.000	0.000	0.000	0.000
418	418	WAT	0	-0.011	-0.007	7.862	-0.367	-0.367	0.000	0.000	0.000	0.000
421	421	WAT	0	0.018	-0.011	5.972	0.447	0.447	0.000	0.000	0.000	0.000
423	423	WAT	0	-0.033	-0.024	7.927	-0.232	-0.232	0.000	0.000	0.000	0.000
424	424	WAT	0	-0.032	-0.024	7.745	-0.226	-0.226	0.000	0.000	0.000	0.000
425	425	WAT	0	-0.022	-0.019	7.410	-0.315	-0.315	0.000	0.000	0.000	0.000
426	426	WAT	0	-0.062	-0.057	7.928	-0.460	-0.460	0.000	0.000	0.000	0.000
428	428	WAT	0	-0.005	-0.014	5.998	-1.014	-1.014	0.000	0.000	0.000	0.000
429	429	WAT	0	0.017	0.009	6.067	-0.767	-0.767	0.000	0.000	0.000	0.000
431	431	WAT	0	-0.063	-0.057	7.507	-0.073	-0.073	0.000	0.000	0.000	0.000
434	434	WAT	0	0.031	0.020	6.697	0.256	0.256	0.000	0.000	0.000	0.000
435	435	WAT	0	-0.044	-0.045	5.725	-0.818	-0.818	0.000	0.000	0.000	0.000

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